------- LaFeAsO.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.86921 *10**21 V / m**2 V20 TOT/SRF= 0.75276 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43460 0.00000 0.00000 -0.43460 0.00000 0.00000 0.00000 -0.43460 0.00000 0.00000 -0.43460 0.00000 0.00000 0.00000 0.86921 0.00000 0.00000 0.86921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94082 *10**21 V / m**2 V20 TOT/SRF= -1.68080 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97041 0.00000 0.00000 0.97041 0.00000 0.00000 0.00000 0.97041 0.00000 0.00000 0.97041 0.00000 0.00000 0.00000 -1.94082 0.00000 0.00000 -1.94082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.07933 *10**21 V / m**2 V20 TOT/SRF= 0.93472 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07933 0.00000 0.00000 1.07933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89561E-01 :EFG004: EFG = 3.38251 *10**21 V / m**2 V20 TOT/SRF= 2.92934 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69125 0.00000 0.00000 -1.69125 0.00000 0.00000 0.00000 -1.69125 0.00000 0.00000 -1.69125 0.00000 0.00000 0.00000 3.38251 0.00000 0.00000 3.38251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.029 0.000 0.000 740.029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.795 0.000 0.000 882.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653525E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653525E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215992E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215992E-02 :DEN : DENSITY INTEGRALS = -19163.377348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04916 -0.28854 -0.76062 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96922 -0.63482 v5,v5c,v5x 0.33440 0.96922 -0.63482 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454698 -3.3454698 -3.3413664 -3.3413664 -3.3357218 :EIG00006: -3.3348501 -1.9699427 -1.9697006 -1.9691237 -1.9691237 :EIG00011: -1.9690667 -1.9690667 -1.9689552 -1.9689353 -1.9680865 :EIG00016: -1.9680410 -1.7317268 -1.7150547 -0.7946339 -0.6965658 :EIG00021: -0.5455467 -0.5455467 -0.5190198 -0.5104830 -0.5104830 :EIG00026: -0.4259575 -0.2543527 -0.1731523 0.2467269 0.2829165 :EIG00031: 0.2857577 0.3036102 0.3036102 0.3384557 0.3384557 :EIG00036: 0.3438000 0.3942573 0.4135675 0.4135675 0.4138432 :EIG00041: 0.4138432 0.4916442 0.5297240 0.5303224 0.5571525 :EIG00046: 0.5571525 0.5720878 0.6797961 0.7546136 0.7546136 :EIG00051: 0.7580499 0.7831492 0.8342397 0.8353572 0.8365022 :EIG00056: 0.8477478 0.8477478 0.8567879 0.8567879 0.8585714 :EIG00061: 0.8620247 0.8665402 0.8665402 0.8738812 0.8823971 :EIG00066: 0.8823971 0.8998004 0.9360375 0.9629129 0.9929545 :EIG00071: 1.0102834 1.0599139 1.0797301 1.0869599 1.0869599 :EIG00076: 1.1075816 1.1075816 1.1827952 1.2506590 1.2506590 :EIG00081: 1.2673666 1.3575330 1.4377728 1.4616428 1.4616428 :EIG00086: 1.5269609 1.5308915 1.5705160 1.5766992 1.5766992 :EIG00091: 1.6784655 1.6784655 1.6930177 1.7608827 1.8689446 :EIG00096: 1.9086152 1.9086152 1.9480373 1.9673743 1.9673743 :EIG00101: 1.9685556 1.9909303 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370179 0.421651 2.00000000 :BAN00039: 39 0.378640 0.441030 2.00000000 :BAN00040: 40 0.401099 0.442859 2.00000000 :BAN00041: 41 0.413589 0.460002 2.00000000 :BAN00042: 42 0.442116 0.496074 2.00000000 :BAN00043: 43 0.452274 0.529727 2.00000000 :BAN00044: 44 0.460484 0.547687 1.98175533 :BAN00045: 45 0.496085 0.558658 1.93265731 :BAN00046: 46 0.498045 0.558658 1.90575276 :BAN00047: 47 0.515953 0.658334 0.09573094 :BAN00048: 48 0.519406 0.681846 0.08409117 :BAN00049: 49 0.595116 0.754614 0.00000000 :BAN00050: 50 0.595574 0.754614 0.00000000 :BAN00051: 51 0.744077 0.835079 0.00000000 :BAN00052: 52 0.783149 0.836305 0.00000000 :BAN00053: 53 0.821939 0.841696 0.00000000 Energy to separate low and high energystates: 0.16829 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4220 6.1987 0.0260 2.1179 4.3041 0.0000 1.3104 1.2859 1.1639 2.4385 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3026 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3601 0.3963 6.1267 0.4818 0.0199 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.957957 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.825183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600810.0178 0.0103 0.5393 1.0615 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3909 1.5882 0.3957 0.0569 0.4687 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.856763 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3521 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.215497 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499188 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1630 1.6797 3.3657 0.0000 0.0459 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3279 0.3642 0.3256 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.424265 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842016584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242122500 Ry :2S 001: 2S -59.165687728 Ry :2PP001: 2P* -50.867979540 Ry :2P 001: 2P -49.950549789 Ry :3S 001: 3S -5.834377145 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.926 0.000 0.000 -584.926 :1S 002: 1S -860.074113312 Ry :2S 002: 2S -108.206333104 Ry :2PP002: 2P* -96.562913624 Ry :2P 002: 2P -93.875625888 Ry :3S 002: 3S -12.963137491 Ry :3PP002: 3P* -9.052093978 Ry :3P 002: 3P -8.683041896 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545670991 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.520 0.000 0.000 -761.520 :1S 004: 1S -2844.675977946 Ry :2S 004: 2S -451.660146638 Ry :2PP004: 2P* -425.874454856 Ry :2P 004: 2P -395.509101994 Ry :3S 004: 3S -95.664944912 Ry :3PP004: 3P* -84.798988173 Ry :3P 004: 3P -78.880499588 Ry :3DD004: 3D* -59.858669888 Ry :3D 004: 3D -58.592510186 Ry :4S 004: 4S -18.370809012 Ry :4PP004: 4P* -14.373999283 Ry :4P 004: 4P -13.116236239 Ry :4DD004: 4D* -6.567817479 Ry :4D 004: 4D -6.349702251 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844755 0.000000 14883.127102 14888.971857 :RTO002: 2 39.264844 0.000000 34991.573008 35030.837852 :RTO003: 3 15.200781 0.000000 304.050015 319.250796 :RTO004: 4 321.195046 0.000000 350518.809918 350840.004963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8244228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466678 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213640 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008750 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000568 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000952 :DIS : CHARGE DISTANCE ( 0.0029294 for atom 1 spin 1) 0.0009891 :BIG check (qbig,qrms,qtot) 0.976D-03 0.108D-02 0.989D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10792 DISTAN 0.174D-02 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.115D-01 % :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.386D+01 :INFO : Block 5 0.316D+01 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213659 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965511 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.103 0.000 0.000 155.103 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.275 0.000 0.000 121.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.103 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.275000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55266E+00 :EFG001: EFG = 0.86991 *10**21 V / m**2 V20 TOT/SRF= 0.75337 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43496 0.00000 0.00000 -0.43496 0.00000 0.00000 0.00000 -0.43496 0.00000 0.00000 -0.43496 0.00000 0.00000 0.00000 0.86991 0.00000 0.00000 0.86991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.93958 *10**21 V / m**2 V20 TOT/SRF= -1.67972 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96979 0.00000 0.00000 0.96979 0.00000 0.00000 0.00000 0.96979 0.00000 0.00000 0.96979 0.00000 0.00000 0.00000 -1.93958 0.00000 0.00000 -1.93958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63880E+00 :EFG003: EFG = 1.07949 *10**21 V / m**2 V20 TOT/SRF= 0.93487 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07949 0.00000 0.00000 1.07949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89577E-01 :EFG004: EFG = 3.38387 *10**21 V / m**2 V20 TOT/SRF= 2.93052 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69194 0.00000 0.00000 -1.69194 0.00000 0.00000 0.00000 -1.69194 0.00000 0.00000 -1.69194 0.00000 0.00000 0.00000 3.38387 0.00000 0.00000 3.38387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.699 0.000 0.000 740.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.525 0.000 0.000 882.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982966E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982966E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653540E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653540E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215993E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215993E-02 :DEN : DENSITY INTEGRALS = -19163.381286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19784 -0.28858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63645 0.19784 -0.83430 v5,v5c,v5x -1.04920 -0.28858 -0.76062 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63482 v5,v5c,v5x 0.33440 0.96921 -0.63482 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454569 -3.3454569 -3.3413533 -3.3413533 -3.3357124 :EIG00006: -3.3348407 -1.9699392 -1.9696970 -1.9691205 -1.9691205 :EIG00011: -1.9690636 -1.9690636 -1.9689516 -1.9689318 -1.9680834 :EIG00016: -1.9680380 -1.7317096 -1.7150378 -0.7946134 -0.6965422 :EIG00021: -0.5455283 -0.5455283 -0.5190064 -0.5104651 -0.5104651 :EIG00026: -0.4259434 -0.2543657 -0.1731600 0.2467396 0.2829108 :EIG00031: 0.2857798 0.3036303 0.3036303 0.3384525 0.3384525 :EIG00036: 0.3437995 0.3942541 0.4135875 0.4135875 0.4138349 :EIG00041: 0.4138349 0.4916451 0.5297280 0.5303264 0.5571497 :EIG00046: 0.5571497 0.5720952 0.6798002 0.7546180 0.7546180 :EIG00051: 0.7580596 0.7831603 0.8342594 0.8353547 0.8364997 :EIG00056: 0.8477667 0.8477667 0.8568037 0.8568037 0.8585886 :EIG00061: 0.8620359 0.8665565 0.8665565 0.8738983 0.8824163 :EIG00066: 0.8824163 0.8998174 0.9360497 0.9629271 0.9929629 :EIG00071: 1.0103016 1.0599123 1.0797395 1.0869609 1.0869609 :EIG00076: 1.1075879 1.1075879 1.1828043 1.2506641 1.2506641 :EIG00081: 1.2673734 1.3575316 1.4377722 1.4616451 1.4616451 :EIG00086: 1.5269544 1.5309000 1.5705048 1.5766943 1.5766943 :EIG00091: 1.6784767 1.6784767 1.6930001 1.7608847 1.8689413 :EIG00096: 1.9086107 1.9086107 1.9480454 1.9673784 1.9673784 :EIG00101: 1.9685590 1.9909404 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370179 0.421671 2.00000000 :BAN00039: 39 0.378632 0.441030 2.00000000 :BAN00040: 40 0.401118 0.442853 2.00000000 :BAN00041: 41 0.413609 0.460002 2.00000000 :BAN00042: 42 0.442111 0.496076 2.00000000 :BAN00043: 43 0.452277 0.529730 2.00000000 :BAN00044: 44 0.460485 0.547692 1.98175130 :BAN00045: 45 0.496086 0.558655 1.93266763 :BAN00046: 46 0.498047 0.558655 1.90575348 :BAN00047: 47 0.515953 0.658338 0.09573227 :BAN00048: 48 0.519407 0.681850 0.08409531 :BAN00049: 49 0.595121 0.754618 0.00000000 :BAN00050: 50 0.595579 0.754618 0.00000000 :BAN00051: 51 0.744083 0.835096 0.00000000 :BAN00052: 52 0.783160 0.836324 0.00000000 :BAN00053: 53 0.821953 0.841715 0.00000000 Energy to separate low and high energystates: 0.16828 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4220 6.1986 0.0260 2.1179 4.3042 0.0000 1.3104 1.2858 1.1639 2.4385 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3026 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3601 0.3963 6.1266 0.4818 0.0199 0.4226 :VZZ001: EFG INSIDE SPHERE 1 = 0.956607 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.825194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600810.0178 0.0103 0.5393 1.0615 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3909 1.5882 0.3957 0.0569 0.4687 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.856828 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421419 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6984 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3521 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.215538 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499180 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1630 1.6797 3.3657 0.0000 0.0459 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3255 0.1569 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.424780 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841321762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242060385 Ry :2S 001: 2S -59.165631332 Ry :2PP001: 2P* -50.867921722 Ry :2P 001: 2P -49.950492110 Ry :3S 001: 3S -5.834362522 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.278 0.000 0.000 -585.278 :1S 002: 1S -860.074103432 Ry :2S 002: 2S -108.206325613 Ry :2PP002: 2P* -96.562905773 Ry :2P 002: 2P -93.875618085 Ry :3S 002: 3S -12.963133489 Ry :3PP002: 3P* -9.052090054 Ry :3P 002: 3P -8.683038053 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545645754 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.305 0.000 0.000 -761.305 :1S 004: 1S -2844.675959367 Ry :2S 004: 2S -451.660128020 Ry :2PP004: 2P* -425.874436247 Ry :2P 004: 2P -395.509083382 Ry :3S 004: 3S -95.664926264 Ry :3PP004: 3P* -84.798969526 Ry :3P 004: 3P -78.880480944 Ry :3DD004: 3D* -59.858651241 Ry :3D 004: 3D -58.592491540 Ry :4S 004: 4S -18.370790691 Ry :4PP004: 4P* -14.373980991 Ry :4P 004: 4P -13.116217981 Ry :4DD004: 4D* -6.567799306 Ry :4D 004: 4D -6.349684090 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844956 0.000000 14883.126374 14888.971331 :RTO002: 2 39.264840 0.000000 34991.572895 35030.837735 :RTO003: 3 15.200766 0.000000 304.050014 319.250780 :RTO004: 4 321.194949 0.000000 350518.810004 350840.004954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8244334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214190 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213659 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965511 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0027263 for atom 1 spin 1) 0.0009297 :BIG check (qbig,qrms,qtot) 0.909D-03 0.101D-02 0.930D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10791 DISTAN 0.168D-02 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.108D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.410D+01 :INFO : Block 5 0.316D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9564 Expected 1.0000 Next 0.5126 All 0.9477 :INFO : Bounds 0.264D-01 0.200D+00 0.195D+00 0.264D-01 :DIRM : MEMORY 1/8 RESCALE 4.303 RED 0.956 PRED 1.000 NEXT 0.513 :INFO : DMIXM and Projections 0.264D-01 0.513D+00 :DIRP : |BROYD|= 0.285D-02 |PRATT|= 0.207D-03 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.125D-01 |PRATT|= 0.907D-03 ANGLE= 0.1 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8238250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.421 0.000 0.000 155.421 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.220 0.000 0.000 121.220 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.421 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.220 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.421000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.220000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.87940 *10**21 V / m**2 V20 TOT/SRF= 0.76158 -0.03473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43970 0.00000 0.00000 -0.43970 0.00000 0.00000 0.00000 -0.43970 0.00000 0.00000 -0.43970 0.00000 0.00000 0.00000 0.87940 0.00000 0.00000 0.87940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34380E+00 :EFG002: EFG = -1.92196 *10**21 V / m**2 V20 TOT/SRF= -1.66447 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96098 0.00000 0.00000 0.96098 0.00000 0.00000 0.00000 0.96098 0.00000 0.00000 0.96098 0.00000 0.00000 0.00000 -1.92196 0.00000 0.00000 -1.92196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63910E+00 :EFG003: EFG = 1.08183 *10**21 V / m**2 V20 TOT/SRF= 0.93689 -0.09357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54091 0.00000 0.00000 -0.54091 0.00000 0.00000 0.00000 -0.54091 0.00000 0.00000 -0.54091 0.00000 0.00000 0.00000 1.08183 0.00000 0.00000 1.08183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89794E-01 :EFG004: EFG = 3.40333 *10**21 V / m**2 V20 TOT/SRF= 2.94737 0.01197 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.70167 0.00000 0.00000 -1.70167 0.00000 0.00000 0.00000 -1.70167 0.00000 0.00000 -1.70167 0.00000 0.00000 0.00000 3.40333 0.00000 0.00000 3.40333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 749.575 0.000 0.000 749.575 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 879.284 0.000 0.000 879.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653752E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215989E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215989E-02 :DEN : DENSITY INTEGRALS = -19163.433384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19814 -0.28908 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63615 0.19814 -0.83430 v5,v5c,v5x -1.04964 -0.28908 -0.76056 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453036 -3.3453036 -3.3411975 -3.3411975 -3.3356086 :EIG00006: -3.3347364 -1.9698759 -1.9696337 -1.9690627 -1.9690627 :EIG00011: -1.9690058 -1.9690058 -1.9688884 -1.9688685 -1.9680273 :EIG00016: -1.9679818 -1.7314798 -1.7148119 -0.7943451 -0.6962338 :EIG00021: -0.5452825 -0.5452825 -0.5188280 -0.5102247 -0.5102247 :EIG00026: -0.4257568 -0.2545354 -0.1732571 0.2469046 0.2828334 :EIG00031: 0.2860710 0.3038939 0.3038939 0.3384020 0.3384020 :EIG00036: 0.3437867 0.3941975 0.4137210 0.4137210 0.4138465 :EIG00041: 0.4138465 0.4916429 0.5297632 0.5303704 0.5571001 :EIG00046: 0.5571001 0.5721774 0.6798543 0.7546729 0.7546729 :EIG00051: 0.7581875 0.7833099 0.8345219 0.8353148 0.8364678 :EIG00056: 0.8480185 0.8480185 0.8570151 0.8570151 0.8588194 :EIG00061: 0.8621861 0.8667735 0.8667735 0.8741271 0.8826724 :EIG00066: 0.8826724 0.9000461 0.9362095 0.9631166 0.9930743 :EIG00071: 1.0105451 1.0598878 1.0798642 1.0869728 1.0869728 :EIG00076: 1.1076715 1.1076715 1.1829248 1.2507319 1.2507319 :EIG00081: 1.2674628 1.3575114 1.4377663 1.4616753 1.4616753 :EIG00086: 1.5268661 1.5310143 1.5703591 1.5766256 1.5766256 :EIG00091: 1.6786251 1.6786251 1.6927629 1.7609113 1.8688959 :EIG00096: 1.9085502 1.9085502 1.9481536 1.9674341 1.9674341 :EIG00101: 1.9686053 1.9910709 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370177 0.421782 2.00000000 :BAN00039: 39 0.378638 0.441013 2.00000000 :BAN00040: 40 0.401373 0.442765 2.00000000 :BAN00041: 41 0.413846 0.459978 2.00000000 :BAN00042: 42 0.442031 0.496077 2.00000000 :BAN00043: 43 0.452306 0.529766 2.00000000 :BAN00044: 44 0.460498 0.547746 1.98167681 :BAN00045: 45 0.496090 0.558604 1.93278110 :BAN00046: 46 0.498062 0.558604 1.90570007 :BAN00047: 47 0.515949 0.658384 0.09571885 :BAN00048: 48 0.519416 0.681901 0.08411765 :BAN00049: 49 0.595170 0.754673 0.00000000 :BAN00050: 50 0.595627 0.754673 0.00000000 :BAN00051: 51 0.744152 0.835325 0.00000000 :BAN00052: 52 0.783310 0.836578 0.00000000 :BAN00053: 53 0.822141 0.841961 0.00000000 Energy to separate low and high energystates: 0.16816 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04169 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63190 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1978 0.0261 2.1179 4.3044 0.0000 1.3104 1.2857 1.1634 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2374 6.0620 -3.3024 0.0720 -0.2232 0.0061 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3963 6.1258 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.937556 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.825273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600810.0178 0.0103 0.5393 1.0615 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1140 -0.1961 0.0127 -0.3733 9.9609 -1.9688 0.0003 -1.6845 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5881 0.3958 0.0570 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.857104 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4961 0.0451 0.0128 1.4812 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6981 0.1706 -0.5866 0.0298 -0.6597 0.0089 -0.6941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3255 0.3054 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.216027 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499056 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6796 3.3656 0.0000 0.0459 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7071 4.7716 -0.5230 0.0198 -0.5698 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3280 0.3642 0.3256 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.432032 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832257371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241269456 Ry :2S 001: 2S -59.164910135 Ry :2PP001: 2P* -50.867182502 Ry :2P 001: 2P -49.949754649 Ry :3S 001: 3S -5.834187791 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 589.921 0.000 0.000 -589.921 :1S 002: 1S -860.073953773 Ry :2S 002: 2S -108.206209015 Ry :2PP002: 2P* -96.562784243 Ry :2P 002: 2P -93.875497218 Ry :3S 002: 3S -12.963064011 Ry :3PP002: 3P* -9.052021653 Ry :3P 002: 3P -8.682970755 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545322797 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 758.743 0.000 0.000 -758.743 :1S 004: 1S -2844.675713049 Ry :2S 004: 2S -451.659880942 Ry :2PP004: 2P* -425.874189320 Ry :2P 004: 2P -395.508836399 Ry :3S 004: 3S -95.664678391 Ry :3PP004: 3P* -84.798721672 Ry :3P 004: 3P -78.880233111 Ry :3DD004: 3D* -59.858403432 Ry :3D 004: 3D -58.592243729 Ry :4S 004: 4S -18.370546637 Ry :4PP004: 4P* -14.373737299 Ry :4P 004: 4P -13.115974722 Ry :4DD004: 4D* -6.567557107 Ry :4D 004: 4D -6.349442052 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847717 0.000000 14883.117035 14888.964752 :RTO002: 2 39.264527 0.000000 34991.571367 35030.835894 :RTO003: 3 15.200600 0.000000 304.050000 319.250600 :RTO004: 4 321.193530 0.000000 350518.811325 350840.004855 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8245127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211658 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8238250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006674 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001845 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0006674 for atom 2 spin 1) 0.0003693 :BIG check (qbig,qrms,qtot) 0.222D-03 0.316D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10776 DISTAN 0.962D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.515D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.281D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.5263 Expected 0.5126 Next 0.9850 All 0.4799 :INFO : Bounds 0.528D-01 0.200D+00 0.102D+00 0.528D-01 :DIRM : MEMORY 2/8 RESCALE 4.154 RED 0.526 PRED 0.513 NEXT 0.985 :INFO : DMIXM and Projections 0.528D-01 0.985D+00 :DIRP : |BROYD|= 0.415D-03 |PRATT|= 0.230D-03 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.869D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8238871 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213730 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.654 0.000 0.000 159.654 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.541 0.000 0.000 120.541 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.654 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.541 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.541000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55209E+00 :EFG001: EFG = 0.87989 *10**21 V / m**2 V20 TOT/SRF= 0.76201 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43995 0.00000 0.00000 -0.43995 0.00000 0.00000 0.00000 -0.43995 0.00000 0.00000 -0.43995 0.00000 0.00000 0.00000 0.87989 0.00000 0.00000 0.87989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34381E+00 :EFG002: EFG = -1.91904 *10**21 V / m**2 V20 TOT/SRF= -1.66193 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95952 0.00000 0.00000 0.95952 0.00000 0.00000 0.00000 0.95952 0.00000 0.00000 0.95952 0.00000 0.00000 0.00000 -1.91904 0.00000 0.00000 -1.91904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63910E+00 :EFG003: EFG = 1.08223 *10**21 V / m**2 V20 TOT/SRF= 0.93724 -0.09358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54111 0.00000 0.00000 -0.54111 0.00000 0.00000 0.00000 -0.54111 0.00000 0.00000 -0.54111 0.00000 0.00000 0.00000 1.08223 0.00000 0.00000 1.08223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89803E-01 :EFG004: EFG = 3.40698 *10**21 V / m**2 V20 TOT/SRF= 2.95053 0.01198 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.70349 0.00000 0.00000 -1.70349 0.00000 0.00000 0.00000 -1.70349 0.00000 0.00000 -1.70349 0.00000 0.00000 0.00000 3.40698 0.00000 0.00000 3.40698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 749.746 0.000 0.000 749.746 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 879.941 0.000 0.000 879.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653770E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215964E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215964E-02 :DEN : DENSITY INTEGRALS = -19163.435037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19814 -0.28911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63616 0.19814 -0.83430 v5,v5c,v5x -1.04967 -0.28911 -0.76056 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453226 -3.3453226 -3.3412165 -3.3412165 -3.3356347 :EIG00006: -3.3347625 -1.9698398 -1.9695976 -1.9690279 -1.9690279 :EIG00011: -1.9689710 -1.9689710 -1.9688522 -1.9688323 -1.9679928 :EIG00016: -1.9679473 -1.7314725 -1.7148042 -0.7943464 -0.6962391 :EIG00021: -0.5452746 -0.5452746 -0.5188228 -0.5102160 -0.5102160 :EIG00026: -0.4257550 -0.2545335 -0.1732467 0.2469032 0.2828303 :EIG00031: 0.2860705 0.3038925 0.3038925 0.3383920 0.3383920 :EIG00036: 0.3437755 0.3941772 0.4137145 0.4137145 0.4138408 :EIG00041: 0.4138408 0.4916231 0.5297415 0.5303589 0.5570831 :EIG00046: 0.5570831 0.5721591 0.6798579 0.7546736 0.7546736 :EIG00051: 0.7581921 0.7833177 0.8345278 0.8353058 0.8364691 :EIG00056: 0.8480267 0.8480267 0.8570223 0.8570223 0.8588285 :EIG00061: 0.8621917 0.8667801 0.8667801 0.8741337 0.8826800 :EIG00066: 0.8826800 0.9000566 0.9362113 0.9631227 0.9930770 :EIG00071: 1.0105543 1.0598817 1.0798682 1.0869727 1.0869727 :EIG00076: 1.1076732 1.1076732 1.1829271 1.2507352 1.2507352 :EIG00081: 1.2674628 1.3575103 1.4377712 1.4616777 1.4616777 :EIG00086: 1.5268638 1.5310208 1.5703606 1.5766190 1.5766190 :EIG00091: 1.6786300 1.6786300 1.6927502 1.7609134 1.8688920 :EIG00096: 1.9085484 1.9085484 1.9481590 1.9674377 1.9674377 :EIG00101: 1.9686073 1.9910701 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370171 0.421772 2.00000000 :BAN00039: 39 0.378631 0.440996 2.00000000 :BAN00040: 40 0.401368 0.442744 2.00000000 :BAN00041: 41 0.413841 0.459958 2.00000000 :BAN00042: 42 0.442010 0.496056 2.00000000 :BAN00043: 43 0.452295 0.529744 2.00000000 :BAN00044: 44 0.460497 0.547737 1.98167310 :BAN00045: 45 0.496067 0.558587 1.93280388 :BAN00046: 46 0.498043 0.558587 1.90570062 :BAN00047: 47 0.515935 0.658380 0.09571283 :BAN00048: 48 0.519398 0.681902 0.08410321 :BAN00049: 49 0.595152 0.754674 0.00000000 :BAN00050: 50 0.595609 0.754674 0.00000000 :BAN00051: 51 0.744154 0.835331 0.00000000 :BAN00052: 52 0.783318 0.836585 0.00000000 :BAN00053: 53 0.822148 0.841968 0.00000000 Energy to separate low and high energystates: 0.16815 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1980 0.0261 2.1179 4.3044 0.0000 1.3104 1.2857 1.1634 2.4385 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2374 6.0620 -3.3024 0.0720 -0.2232 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3963 6.1260 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.934779 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.825169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600710.0178 0.0103 0.5393 1.0615 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1140 -0.1961 0.0127 -0.3733 9.9609 -1.9688 0.0003 -1.6844 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5880 0.3958 0.0570 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.856292 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4961 0.0451 0.0128 1.4812 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6981 0.1706 -0.5866 0.0298 -0.6597 0.0089 -0.6941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3255 0.3054 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.215886 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499023 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6796 3.3656 0.0000 0.0459 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7071 4.7716 -0.5230 0.0198 -0.5698 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3280 0.3642 0.3256 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.433067 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.832019991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241294515 Ry :2S 001: 2S -59.164924973 Ry :2PP001: 2P* -50.867198416 Ry :2P 001: 2P -49.949770472 Ry :3S 001: 3S -5.834208339 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 589.960 0.000 0.000 -589.960 :1S 002: 1S -860.073911066 Ry :2S 002: 2S -108.206169983 Ry :2PP002: 2P* -96.562744745 Ry :2P 002: 2P -93.875457782 Ry :3S 002: 3S -12.963027501 Ry :3PP002: 3P* -9.051985258 Ry :3P 002: 3P -8.682934436 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545340117 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 759.308 0.000 0.000 -759.308 :1S 004: 1S -2844.675709520 Ry :2S 004: 2S -451.659876836 Ry :2PP004: 2P* -425.874185326 Ry :2P 004: 2P -395.508832365 Ry :3S 004: 3S -95.664673366 Ry :3PP004: 3P* -84.798716694 Ry :3P 004: 3P -78.880228083 Ry :3DD004: 3D* -59.858398528 Ry :3D 004: 3D -58.592238808 Ry :4S 004: 4S -18.370540489 Ry :4PP004: 4P* -14.373731111 Ry :4P 004: 4P -13.115968476 Ry :4DD004: 4D* -6.567550743 Ry :4D 004: 4D -6.349435668 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847957 0.000000 14883.117318 14888.965275 :RTO002: 2 39.263979 0.000000 34991.571283 35030.835262 :RTO003: 3 15.200653 0.000000 304.050010 319.250663 :RTO004: 4 321.193291 0.000000 350518.811785 350840.005076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0460687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8244083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211926 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8238871 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213730 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001473 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0005210 for atom 2 spin 1) 0.0002921 :BIG check (qbig,qrms,qtot) 0.174D-03 0.246D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10773 DISTAN 0.838D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.451D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.208D+01 :INFO : Block 5 0.261D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8737 Expected 0.9850 Next 0.5877 All 0.8756 :INFO : Bounds 0.603D-01 0.200D+00 0.170D+00 0.603D-01 :DIRM : MEMORY 3/8 RESCALE 4.087 RED 0.874 PRED 0.985 NEXT 0.588 :INFO : DMIXM and Projections 0.603D-01 0.588D+00 :DIRP : |BROYD|= 0.213D-02 |PRATT|= 0.225D-03 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.825D-02 |PRATT|= 0.869D-03 ANGLE= 25.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213186 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 159.786 0.000 0.000 159.786 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 120.633 0.000 0.000 120.633 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 159.786 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 120.633 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 159.786000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 120.633000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55197E+00 :EFG001: EFG = 0.88161 *10**21 V / m**2 V20 TOT/SRF= 0.76350 -0.03488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44081 0.00000 0.00000 -0.44081 0.00000 0.00000 0.00000 -0.44081 0.00000 0.00000 -0.44081 0.00000 0.00000 0.00000 0.88161 0.00000 0.00000 0.88161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34389E+00 :EFG002: EFG = -1.90309 *10**21 V / m**2 V20 TOT/SRF= -1.64812 -0.02160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95154 0.00000 0.00000 0.95154 0.00000 0.00000 0.00000 0.95154 0.00000 0.00000 0.95154 0.00000 0.00000 0.00000 -1.90309 0.00000 0.00000 -1.90309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63908E+00 :EFG003: EFG = 1.08432 *10**21 V / m**2 V20 TOT/SRF= 0.93905 -0.09365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54216 0.00000 0.00000 -0.54216 0.00000 0.00000 0.00000 -0.54216 0.00000 0.00000 -0.54216 0.00000 0.00000 0.00000 1.08432 0.00000 0.00000 1.08432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89822E-01 :EFG004: EFG = 3.42683 *10**21 V / m**2 V20 TOT/SRF= 2.96772 0.01205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.71341 0.00000 0.00000 -1.71341 0.00000 0.00000 0.00000 -1.71341 0.00000 0.00000 -1.71341 0.00000 0.00000 0.00000 3.42683 0.00000 0.00000 3.42683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 749.726 0.000 0.000 749.726 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.570 0.000 0.000 883.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653879E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653879E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215842E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215842E-02 :DEN : DENSITY INTEGRALS = -19163.445561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19809 -0.28921 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63620 0.19809 -0.83429 v5,v5c,v5x -1.04977 -0.28921 -0.76056 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453079 -3.3453079 -3.3412014 -3.3412014 -3.3356569 :EIG00006: -3.3347846 -1.9696587 -1.9694164 -1.9688537 -1.9688537 :EIG00011: -1.9687967 -1.9687967 -1.9686708 -1.9686509 -1.9678207 :EIG00016: -1.9677752 -1.7314618 -1.7147914 -0.7943760 -0.6962888 :EIG00021: -0.5452604 -0.5452604 -0.5188188 -0.5101978 -0.5101978 :EIG00026: -0.4257654 -0.2545051 -0.1731803 0.2468922 0.2828441 :EIG00031: 0.2860448 0.3038642 0.3038642 0.3383917 0.3383917 :EIG00036: 0.3437549 0.3941648 0.4137260 0.4137260 0.4138008 :EIG00041: 0.4138008 0.4916055 0.5297325 0.5303629 0.5570692 :EIG00046: 0.5570692 0.5721706 0.6798800 0.7547164 0.7547164 :EIG00051: 0.7582175 0.7833411 0.8345278 0.8353086 0.8364790 :EIG00056: 0.8480389 0.8480389 0.8570325 0.8570325 0.8588468 :EIG00061: 0.8622015 0.8667866 0.8667866 0.8741408 0.8826900 :EIG00066: 0.8826900 0.9000870 0.9362080 0.9631352 0.9930806 :EIG00071: 1.0105759 1.0598669 1.0798795 1.0869740 1.0869740 :EIG00076: 1.1076732 1.1076732 1.1829329 1.2507510 1.2507510 :EIG00081: 1.2674598 1.3575120 1.4378033 1.4616890 1.4616890 :EIG00086: 1.5268816 1.5310407 1.5703772 1.5766041 1.5766041 :EIG00091: 1.6786463 1.6786463 1.6927122 1.7609305 1.8688777 :EIG00096: 1.9085473 1.9085473 1.9481814 1.9674515 1.9674515 :EIG00101: 1.9686116 1.9910669 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370172 0.421760 2.00000000 :BAN00039: 39 0.378611 0.440984 2.00000000 :BAN00040: 40 0.401328 0.442713 2.00000000 :BAN00041: 41 0.413801 0.459944 2.00000000 :BAN00042: 42 0.441981 0.496036 2.00000000 :BAN00043: 43 0.452301 0.529735 2.00000000 :BAN00044: 44 0.460512 0.547744 1.98166821 :BAN00045: 45 0.496050 0.558572 1.93287606 :BAN00046: 46 0.498035 0.558572 1.90569087 :BAN00047: 47 0.515936 0.658403 0.09569241 :BAN00048: 48 0.519390 0.681924 0.08407245 :BAN00049: 49 0.595154 0.754716 0.00000000 :BAN00050: 50 0.595611 0.754716 0.00000000 :BAN00051: 51 0.744197 0.835337 0.00000000 :BAN00052: 52 0.783341 0.836592 0.00000000 :BAN00053: 53 0.822166 0.841975 0.00000000 Energy to separate low and high energystates: 0.16815 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04167 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63188 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4224 6.1983 0.0261 2.1179 4.3044 0.0000 1.3105 1.2857 1.1632 2.4388 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0870 -0.2373 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3963 6.1263 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.922779 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600410.0178 0.0103 0.5392 1.0613 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3730 9.9609 -1.9686 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5877 0.3958 0.0570 0.4686 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.855569 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6597 0.0089 -0.6941 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3054 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.214982 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498953 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1629 1.6796 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7071 4.7716 -0.5230 0.0198 -0.5698 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3279 0.3641 0.3256 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.437515 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828694657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241272380 Ry :2S 001: 2S -59.164852807 Ry :2PP001: 2P* -50.867130967 Ry :2P 001: 2P -49.949702637 Ry :3S 001: 3S -5.834198518 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 589.651 0.000 0.000 -589.651 :1S 002: 1S -860.073707164 Ry :2S 002: 2S -108.205982227 Ry :2PP002: 2P* -96.562555085 Ry :2P 002: 2P -93.875268380 Ry :3S 002: 3S -12.962845584 Ry :3PP002: 3P* -9.051803799 Ry :3P 002: 3P -8.682753202 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545442057 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.407 0.000 0.000 -762.407 :1S 004: 1S -2844.675724716 Ry :2S 004: 2S -451.659888912 Ry :2PP004: 2P* -425.874198014 Ry :2P 004: 2P -395.508844831 Ry :3S 004: 3S -95.664680253 Ry :3PP004: 3P* -84.798723849 Ry :3P 004: 3P -78.880234946 Ry :3DD004: 3D* -59.858406113 Ry :3D 004: 3D -58.592246293 Ry :4S 004: 4S -18.370540086 Ry :4PP004: 4P* -14.373730409 Ry :4P 004: 4P -13.115967349 Ry :4DD004: 4D* -6.567548720 Ry :4D 004: 4D -6.349433498 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848900 0.000000 14883.118100 14888.966999 :RTO002: 2 39.261235 0.000000 34991.571110 35030.832345 :RTO003: 3 15.200904 0.000000 304.050053 319.250957 :RTO004: 4 321.192880 0.000000 350518.814407 350840.007287 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8240602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964426 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213186 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001014 :DIS : CHARGE DISTANCE ( 0.0005877 for atom 1 spin 1) 0.0002189 :BIG check (qbig,qrms,qtot) 0.196D-03 0.216D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10759 DISTAN 0.419D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.255D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.199D+01 :INFO : Block 5 0.230D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5332 Expected 0.5877 Next 0.6793 All 0.5606 :INFO : Bounds 0.107D+00 0.200D+00 0.147D+00 0.107D+00 :DIRM : MEMORY 4/8 RESCALE 4.100 RED 0.533 PRED 0.588 NEXT 0.679 :INFO : DMIXM and Projections 0.107D+00 0.679D+00 :DIRP : |BROYD|= 0.727D-03 |PRATT|= 0.201D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.312D-02 |PRATT|= 0.869D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8242150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213109 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428811 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 160.075 0.000 0.000 160.075 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.163 0.000 0.000 121.163 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 160.075 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.163 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 160.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.163000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.87714 *10**21 V / m**2 V20 TOT/SRF= 0.75963 -0.03479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43857 0.00000 0.00000 -0.43857 0.00000 0.00000 0.00000 -0.43857 0.00000 0.00000 -0.43857 0.00000 0.00000 0.00000 0.87714 0.00000 0.00000 0.87714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34397E+00 :EFG002: EFG = -1.89709 *10**21 V / m**2 V20 TOT/SRF= -1.64293 -0.02154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94854 0.00000 0.00000 0.94854 0.00000 0.00000 0.00000 0.94854 0.00000 0.00000 0.94854 0.00000 0.00000 0.00000 -1.89709 0.00000 0.00000 -1.89709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63896E+00 :EFG003: EFG = 1.08491 *10**21 V / m**2 V20 TOT/SRF= 0.93956 -0.09368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54245 0.00000 0.00000 -0.54245 0.00000 0.00000 0.00000 -0.54245 0.00000 0.00000 -0.54245 0.00000 0.00000 0.00000 1.08491 0.00000 0.00000 1.08491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89744E-01 :EFG004: EFG = 3.43598 *10**21 V / m**2 V20 TOT/SRF= 2.97565 0.01200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.71799 0.00000 0.00000 -1.71799 0.00000 0.00000 0.00000 -1.71799 0.00000 0.00000 -1.71799 0.00000 0.00000 0.00000 3.43598 0.00000 0.00000 3.43598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 745.390 0.000 0.000 745.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.439 0.000 0.000 886.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981890E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3579531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3579531E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653922E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653922E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215802E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215802E-02 :DEN : DENSITY INTEGRALS = -19163.433518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19796 -0.28905 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63633 0.19796 -0.83429 v5,v5c,v5x -1.04963 -0.28905 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452775 -3.3452775 -3.3411714 -3.3411714 -3.3356314 :EIG00006: -3.3347592 -1.9696018 -1.9693595 -1.9687999 -1.9687999 :EIG00011: -1.9687430 -1.9687430 -1.9686138 -1.9685939 -1.9677680 :EIG00016: -1.9677225 -1.7315516 -1.7148794 -0.7944796 -0.6964079 :EIG00021: -0.5453524 -0.5453524 -0.5188924 -0.5102866 -0.5102866 :EIG00026: -0.4258405 -0.2544212 -0.1731062 0.2468387 0.2828940 :EIG00031: 0.2859366 0.3037639 0.3037639 0.3384437 0.3384437 :EIG00036: 0.3437766 0.3942402 0.4137057 0.4137057 0.4138005 :EIG00041: 0.4138005 0.4916510 0.5297824 0.5303897 0.5571267 :EIG00046: 0.5571267 0.5722209 0.6798771 0.7547451 0.7547451 :EIG00051: 0.7581881 0.7832917 0.8344190 0.8353552 0.8364972 :EIG00056: 0.8479395 0.8479395 0.8569473 0.8569473 0.8587577 :EIG00061: 0.8621410 0.8666966 0.8666966 0.8740482 0.8825884 :EIG00066: 0.8825884 0.9000103 0.9361437 0.9630664 0.9930398 :EIG00071: 1.0104885 1.0598802 1.0798401 1.0869736 1.0869736 :EIG00076: 1.1076419 1.1076419 1.1828943 1.2507389 1.2507389 :EIG00081: 1.2674324 1.3575234 1.4378240 1.4616853 1.4616853 :EIG00086: 1.5269433 1.5310043 1.5704443 1.5766319 1.5766319 :EIG00091: 1.6786036 1.6786036 1.6927925 1.7609343 1.8688905 :EIG00096: 1.9085734 1.9085734 1.9481530 1.9674445 1.9674445 :EIG00101: 1.9685972 1.9910254 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370197 0.421803 2.00000000 :BAN00039: 39 0.378599 0.441034 2.00000000 :BAN00040: 40 0.401231 0.442776 2.00000000 :BAN00041: 41 0.413728 0.460007 2.00000000 :BAN00042: 42 0.442044 0.496081 2.00000000 :BAN00043: 43 0.452332 0.529785 2.00000000 :BAN00044: 44 0.460529 0.547764 1.98169926 :BAN00045: 45 0.496104 0.558628 1.93282186 :BAN00046: 46 0.498082 0.558628 1.90571033 :BAN00047: 47 0.515981 0.658426 0.09569205 :BAN00048: 48 0.519436 0.681926 0.08407650 :BAN00049: 49 0.595202 0.754745 0.00000000 :BAN00050: 50 0.595659 0.754745 0.00000000 :BAN00051: 51 0.744218 0.835246 0.00000000 :BAN00052: 52 0.783292 0.836489 0.00000000 :BAN00053: 53 0.822100 0.841875 0.00000000 Energy to separate low and high energystates: 0.16821 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04171 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63193 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047175 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1983 0.0261 2.1179 4.3044 0.0000 1.3105 1.2857 1.1633 2.4387 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0870 -0.2372 6.0620 -3.3024 0.0720 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3963 6.1263 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.923942 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600410.0178 0.0103 0.5392 1.0612 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1959 0.0127 -0.3732 9.9609 -1.9686 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5877 0.3958 0.0569 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.857884 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421478 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0151 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6983 0.1707 -0.5867 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3258 0.3053 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.214290 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499052 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5231 0.0198 -0.5699 0.0061 -0.5945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3279 0.3641 0.3256 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.436919 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.828600236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241463099 Ry :2S 001: 2S -59.164977508 Ry :2PP001: 2P* -50.867266114 Ry :2P 001: 2P -49.949836826 Ry :3S 001: 3S -5.834176545 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 587.107 0.000 0.000 -587.107 :1S 002: 1S -860.073692495 Ry :2S 002: 2S -108.205960261 Ry :2PP002: 2P* -96.562534761 Ry :2P 002: 2P -93.875247837 Ry :3S 002: 3S -12.962793086 Ry :3PP002: 3P* -9.051750892 Ry :3P 002: 3P -8.682699649 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545557602 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.755 0.000 0.000 -764.755 :1S 004: 1S -2844.675840975 Ry :2S 004: 2S -451.660003771 Ry :2PP004: 2P* -425.874313148 Ry :2P 004: 2P -395.508959866 Ry :3S 004: 3S -95.664792371 Ry :3PP004: 3P* -84.798836120 Ry :3P 004: 3P -78.880347027 Ry :3DD004: 3D* -59.858518628 Ry :3D 004: 3D -58.592358749 Ry :4S 004: 4S -18.370645638 Ry :4PP004: 4P* -14.373835578 Ry :4P 004: 4P -13.116072020 Ry :4DD004: 4D* -6.567652252 Ry :4D 004: 4D -6.349536850 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848266 0.000000 14883.121948 14888.970214 :RTO002: 2 39.260040 0.000000 34991.572170 35030.832211 :RTO003: 3 15.200955 0.000000 304.050043 319.250998 :RTO004: 4 321.194117 0.000000 350518.815838 350840.009955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214779 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8242150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213109 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001529 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0001951 for atom 1 spin 1) 0.0001409 :BIG check (qbig,qrms,qtot) 0.650D-04 0.110D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10760 DISTAN 0.250D-03 % :CHARG: CLM CHARGE TOTAL 7.36669 DISTAN 0.128D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.152D+01 :INFO : Block 5 0.223D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.5521 Expected 0.6793 Next 0.5836 All 0.5078 :INFO : Bounds 0.212D+00 0.200D+00 0.171D+00 0.171D+00 :DIRM : MEMORY 5/8 RESCALE 4.046 RED 0.552 PRED 0.679 NEXT 0.584 :INFO : DMIXM and Projections 0.171D+00 0.584D+00 :DIRP : |BROYD|= 0.531D-03 |PRATT|= 0.189D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.703D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.171 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.283 0.000 0.000 158.283 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.684 0.000 0.000 121.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 158.283 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 158.283000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.684000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE510:510. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55213E+00 :EFG001: EFG = 0.87216 *10**21 V / m**2 V20 TOT/SRF= 0.75531 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43608 0.00000 0.00000 -0.43608 0.00000 0.00000 0.00000 -0.43608 0.00000 0.00000 -0.43608 0.00000 0.00000 0.00000 0.87216 0.00000 0.00000 0.87216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.89309 *10**21 V / m**2 V20 TOT/SRF= -1.63946 -0.02153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94655 0.00000 0.00000 0.94655 0.00000 0.00000 0.00000 0.94655 0.00000 0.00000 0.94655 0.00000 0.00000 0.00000 -1.89309 0.00000 0.00000 -1.89309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63898E+00 :EFG003: EFG = 1.08511 *10**21 V / m**2 V20 TOT/SRF= 0.93973 -0.09366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54255 0.00000 0.00000 -0.54255 0.00000 0.00000 0.00000 -0.54255 0.00000 0.00000 -0.54255 0.00000 0.00000 0.00000 1.08511 0.00000 0.00000 1.08511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89746E-01 :EFG004: EFG = 3.44369 *10**21 V / m**2 V20 TOT/SRF= 2.98232 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72184 0.00000 0.00000 -1.72184 0.00000 0.00000 0.00000 -1.72184 0.00000 0.00000 -1.72184 0.00000 0.00000 0.00000 3.44369 0.00000 0.00000 3.44369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.627 0.000 0.000 743.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.257 0.000 0.000 885.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578220E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3578220E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653978E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215803E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215803E-02 :DEN : DENSITY INTEGRALS = -19163.427056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19799 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63630 0.19799 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453265 -3.3453265 -3.3412207 -3.3412207 -3.3356766 :EIG00006: -3.3348045 -1.9696595 -1.9694173 -1.9688587 -1.9688587 :EIG00011: -1.9688017 -1.9688017 -1.9686714 -1.9686515 -1.9678270 :EIG00016: -1.9677815 -1.7315483 -1.7148771 -0.7944470 -0.6963607 :EIG00021: -0.5453484 -0.5453484 -0.5188884 -0.5102845 -0.5102845 :EIG00026: -0.4258255 -0.2544273 -0.1731224 0.2468527 0.2828772 :EIG00031: 0.2859695 0.3037961 0.3037961 0.3384290 0.3384290 :EIG00036: 0.3437723 0.3942151 0.4137402 0.4137402 0.4137868 :EIG00041: 0.4137868 0.4916210 0.5297419 0.5303592 0.5571023 :EIG00046: 0.5571023 0.5721824 0.6798712 0.7547194 0.7547194 :EIG00051: 0.7581803 0.7832915 0.8344258 0.8353370 0.8364973 :EIG00056: 0.8479420 0.8479420 0.8569501 0.8569501 0.8587587 :EIG00061: 0.8621418 0.8666997 0.8666997 0.8740509 0.8825913 :EIG00066: 0.8825913 0.9000087 0.9361466 0.9630679 0.9930437 :EIG00071: 1.0104888 1.0598817 1.0798414 1.0869758 1.0869758 :EIG00076: 1.1076486 1.1076486 1.1828953 1.2507402 1.2507402 :EIG00081: 1.2674411 1.3575190 1.4378092 1.4616820 1.4616820 :EIG00086: 1.5269317 1.5310017 1.5704395 1.5766310 1.5766310 :EIG00091: 1.6786068 1.6786068 1.6927966 1.7609282 1.8688952 :EIG00096: 1.9085742 1.9085742 1.9481493 1.9674409 1.9674409 :EIG00101: 1.9686003 1.9910288 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370186 0.421815 2.00000000 :BAN00039: 39 0.378596 0.441007 2.00000000 :BAN00040: 40 0.401267 0.442755 2.00000000 :BAN00041: 41 0.413763 0.459979 2.00000000 :BAN00042: 42 0.442023 0.496051 2.00000000 :BAN00043: 43 0.452306 0.529744 2.00000000 :BAN00044: 44 0.460521 0.547738 1.98170218 :BAN00045: 45 0.496069 0.558606 1.93281006 :BAN00046: 46 0.498050 0.558606 1.90573399 :BAN00047: 47 0.515953 0.658402 0.09569687 :BAN00048: 48 0.519405 0.681917 0.08406942 :BAN00049: 49 0.595167 0.754719 0.00000000 :BAN00050: 50 0.595624 0.754719 0.00000000 :BAN00051: 51 0.744192 0.835249 0.00000000 :BAN00052: 52 0.783291 0.836493 0.00000000 :BAN00053: 53 0.822100 0.841879 0.00000000 Energy to separate low and high energystates: 0.16821 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04169 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63190 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1985 0.0261 2.1179 4.3044 0.0000 1.3106 1.2858 1.1633 2.4388 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2230 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3963 6.1265 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.924874 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600410.0178 0.0103 0.5392 1.0612 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1959 0.0127 -0.3733 9.9609 -1.9686 0.0003 -1.6841 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5877 0.3958 0.0569 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.857950 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6983 0.1706 -0.5867 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3053 0.0153 0.3521 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.214541 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5231 0.0198 -0.5699 0.0061 -0.5945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3256 0.1568 0.3536 :VZZ004: EFG INSIDE SPHERE 4 = 3.436588 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830274530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241639057 Ry :2S 001: 2S -59.165113482 Ry :2PP001: 2P* -50.867408356 Ry :2P 001: 2P -49.949978496 Ry :3S 001: 3S -5.834227833 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.014 0.000 0.000 -586.014 :1S 002: 1S -860.073785139 Ry :2S 002: 2S -108.206045550 Ry :2PP002: 2P* -96.562621444 Ry :2P 002: 2P -93.875334332 Ry :3S 002: 3S -12.962854659 Ry :3PP002: 3P* -9.051811971 Ry :3P 002: 3P -8.682760161 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545460083 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.693 0.000 0.000 -763.693 :1S 004: 1S -2844.675829966 Ry :2S 004: 2S -451.659993971 Ry :2PP004: 2P* -425.874303099 Ry :2P 004: 2P -395.508949904 Ry :3S 004: 3S -95.664784645 Ry :3PP004: 3P* -84.798828287 Ry :3P 004: 3P -78.880339307 Ry :3DD004: 3D* -59.858510625 Ry :3D 004: 3D -58.592350785 Ry :4S 004: 4S -18.370640573 Ry :4PP004: 4P* -14.373830612 Ry :4P 004: 4P -13.116067199 Ry :4DD004: 4D* -6.567647698 Ry :4D 004: 4D -6.349532342 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848114 0.000000 14883.124283 14888.972398 :RTO002: 2 39.260655 0.000000 34991.573076 35030.833730 :RTO003: 3 15.200733 0.000000 304.049993 319.250727 :RTO004: 4 321.194451 0.000000 350518.815847 350840.010298 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213353 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000301 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000190 :DIS : CHARGE DISTANCE ( 0.0002581 for atom 1 spin 1) 0.0001191 :BIG check (qbig,qrms,qtot) 0.860D-04 0.110D-03 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10772 DISTAN 0.134D-03 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.992D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.155D+01 :INFO : Block 5 0.220D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.6656 Expected 0.5836 Next 0.4225 All 0.7602 :INFO : Bounds 0.225D+00 0.200D+00 0.237D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.112 RED 0.666 PRED 0.584 NEXT 0.422 :INFO : DMIXM and Projections 0.200D+00 0.422D+00 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.120D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.559D-03 |PRATT|= 0.624D-03 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213547 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.613 0.000 0.000 157.613 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.564 0.000 0.000 121.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.613 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.613000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.564000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE511:511. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.87050 *10**21 V / m**2 V20 TOT/SRF= 0.75387 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43525 0.00000 0.00000 -0.43525 0.00000 0.00000 0.00000 -0.43525 0.00000 0.00000 -0.43525 0.00000 0.00000 0.00000 0.87050 0.00000 0.00000 0.87050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.89238 *10**21 V / m**2 V20 TOT/SRF= -1.63885 -0.02154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94619 0.00000 0.00000 0.94619 0.00000 0.00000 0.00000 0.94619 0.00000 0.00000 0.94619 0.00000 0.00000 0.00000 -1.89238 0.00000 0.00000 -1.89238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63899E+00 :EFG003: EFG = 1.08511 *10**21 V / m**2 V20 TOT/SRF= 0.93973 -0.09365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54255 0.00000 0.00000 -0.54255 0.00000 0.00000 0.00000 -0.54255 0.00000 0.00000 -0.54255 0.00000 0.00000 0.00000 1.08511 0.00000 0.00000 1.08511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89752E-01 :EFG004: EFG = 3.44571 *10**21 V / m**2 V20 TOT/SRF= 2.98407 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72286 0.00000 0.00000 -1.72286 0.00000 0.00000 0.00000 -1.72286 0.00000 0.00000 -1.72286 0.00000 0.00000 0.00000 3.44571 0.00000 0.00000 3.44571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.545 0.000 0.000 743.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.575 0.000 0.000 884.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577970E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653973E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653973E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215765E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215765E-02 :DEN : DENSITY INTEGRALS = -19163.428649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19800 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63629 0.19800 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453032 -3.3453032 -3.3411973 -3.3411973 -3.3356505 :EIG00006: -3.3347784 -1.9696846 -1.9694424 -1.9688837 -1.9688837 :EIG00011: -1.9688268 -1.9688268 -1.9686965 -1.9686766 -1.9678520 :EIG00016: -1.9678065 -1.7315393 -1.7148683 -0.7944386 -0.6963512 :EIG00021: -0.5453401 -0.5453401 -0.5188808 -0.5102765 -0.5102765 :EIG00026: -0.4258182 -0.2544360 -0.1731340 0.2468578 0.2828758 :EIG00031: 0.2859774 0.3038043 0.3038043 0.3384347 0.3384347 :EIG00036: 0.3437784 0.3942301 0.4137502 0.4137502 0.4137874 :EIG00041: 0.4137874 0.4916372 0.5297601 0.5303708 0.5571140 :EIG00046: 0.5571140 0.5722029 0.6798699 0.7547225 0.7547225 :EIG00051: 0.7581858 0.7832961 0.8344383 0.8353429 0.8364964 :EIG00056: 0.8479530 0.8479530 0.8569598 0.8569598 0.8587684 :EIG00061: 0.8621493 0.8667106 0.8667106 0.8740613 0.8826031 :EIG00066: 0.8826031 0.9000138 0.9361569 0.9630741 0.9930493 :EIG00071: 1.0104956 1.0598862 1.0798426 1.0869772 1.0869772 :EIG00076: 1.1076525 1.1076525 1.1828987 1.2507410 1.2507410 :EIG00081: 1.2674451 1.3575190 1.4378047 1.4616823 1.4616823 :EIG00086: 1.5269311 1.5310032 1.5704329 1.5766335 1.5766335 :EIG00091: 1.6786091 1.6786091 1.6927959 1.7609293 1.8688964 :EIG00096: 1.9085742 1.9085742 1.9481519 1.9674406 1.9674406 :EIG00101: 1.9686023 1.9910366 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370190 0.421816 2.00000000 :BAN00039: 39 0.378603 0.441020 2.00000000 :BAN00040: 40 0.401276 0.442768 2.00000000 :BAN00041: 41 0.413773 0.459995 2.00000000 :BAN00042: 42 0.442036 0.496068 2.00000000 :BAN00043: 43 0.452316 0.529763 2.00000000 :BAN00044: 44 0.460521 0.547747 1.98170093 :BAN00045: 45 0.496086 0.558617 1.93279286 :BAN00046: 46 0.498066 0.558617 1.90572653 :BAN00047: 47 0.515963 0.658407 0.09569845 :BAN00048: 48 0.519419 0.681917 0.08408123 :BAN00049: 49 0.595185 0.754722 0.00000000 :BAN00050: 50 0.595642 0.754722 0.00000000 :BAN00051: 51 0.744196 0.835260 0.00000000 :BAN00052: 52 0.783296 0.836505 0.00000000 :BAN00053: 53 0.822108 0.841890 0.00000000 Energy to separate low and high energystates: 0.16821 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63191 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1983 0.0261 2.1179 4.3044 0.0000 1.3105 1.2858 1.1633 2.4387 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3964 6.1263 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.926145 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600510.0178 0.0103 0.5392 1.0613 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5878 0.3958 0.0569 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.858865 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3054 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.214591 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3256 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.436332 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830065651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241601640 Ry :2S 001: 2S -59.165076351 Ry :2PP001: 2P* -50.867371022 Ry :2P 001: 2P -49.949941185 Ry :3S 001: 3S -5.834202345 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.952 0.000 0.000 -585.952 :1S 002: 1S -860.073811038 Ry :2S 002: 2S -108.206071173 Ry :2PP002: 2P* -96.562647048 Ry :2P 002: 2P -93.875359937 Ry :3S 002: 3S -12.962880440 Ry :3PP002: 3P* -9.051837652 Ry :3P 002: 3P -8.682785805 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545453212 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.098 0.000 0.000 -763.098 :1S 004: 1S -2844.675810864 Ry :2S 004: 2S -451.659975632 Ry :2PP004: 2P* -425.874284602 Ry :2P 004: 2P -395.508931464 Ry :3S 004: 3S -95.664767769 Ry :3PP004: 3P* -84.798811333 Ry :3P 004: 3P -78.880322444 Ry :3DD004: 3D* -59.858493543 Ry :3D 004: 3D -58.592333732 Ry :4S 004: 4S -18.370626403 Ry :4PP004: 4P* -14.373816579 Ry :4P 004: 4P -13.116053352 Ry :4DD004: 4D* -6.567634249 Ry :4D 004: 4D -6.349518957 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848067 0.000000 14883.124122 14888.972190 :RTO002: 2 39.261053 0.000000 34991.573132 35030.834185 :RTO003: 3 15.200737 0.000000 304.049998 319.250735 :RTO004: 4 321.194259 0.000000 350518.815556 350840.009815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8240743 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213348 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213547 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000748 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000273 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0000748 for atom 2 spin 1) 0.0000438 :BIG check (qbig,qrms,qtot) 0.249D-04 0.359D-04 0.438D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10777 DISTAN 0.661D-04 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.307D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.973D+00 :INFO : Block 4 0.145D+01 :INFO : Block 5 0.211D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4128 Expected 0.4225 Next 0.3533 All 0.3182 :INFO : Bounds 0.400D+00 0.200D+00 0.283D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.042 RED 0.413 PRED 0.422 NEXT 0.353 :INFO : DMIXM and Projections 0.200D+00 0.353D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.582D-04 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.199D-03 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428785 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.593 0.000 0.000 157.593 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.477 0.000 0.000 121.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.593 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.593000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.477000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE512:512. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86869 *10**21 V / m**2 V20 TOT/SRF= 0.75231 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43434 0.00000 0.00000 -0.43434 0.00000 0.00000 0.00000 -0.43434 0.00000 0.00000 -0.43434 0.00000 0.00000 0.00000 0.86869 0.00000 0.00000 0.86869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89243 *10**21 V / m**2 V20 TOT/SRF= -1.63889 -0.02154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94621 0.00000 0.00000 0.94621 0.00000 0.00000 0.00000 0.94621 0.00000 0.00000 0.94621 0.00000 0.00000 0.00000 -1.89243 0.00000 0.00000 -1.89243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08503 *10**21 V / m**2 V20 TOT/SRF= 0.93966 -0.09364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54252 0.00000 0.00000 -0.54252 0.00000 0.00000 0.00000 -0.54252 0.00000 0.00000 -0.54252 0.00000 0.00000 0.00000 1.08503 0.00000 0.00000 1.08503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89756E-01 :EFG004: EFG = 3.44734 *10**21 V / m**2 V20 TOT/SRF= 2.98549 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72367 0.00000 0.00000 -1.72367 0.00000 0.00000 0.00000 -1.72367 0.00000 0.00000 -1.72367 0.00000 0.00000 0.00000 3.44734 0.00000 0.00000 3.44734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.631 0.000 0.000 743.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.013 0.000 0.000 884.013 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653969E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653969E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :DEN : DENSITY INTEGRALS = -19163.429460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452977 -3.3452977 -3.3411918 -3.3411918 -3.3356408 :EIG00006: -3.3347687 -1.9697006 -1.9694583 -1.9688992 -1.9688992 :EIG00011: -1.9688423 -1.9688423 -1.9687125 -1.9686926 -1.9678673 :EIG00016: -1.9678218 -1.7315320 -1.7148610 -0.7944364 -0.6963504 :EIG00021: -0.5453338 -0.5453338 -0.5188743 -0.5102703 -0.5102703 :EIG00026: -0.4258138 -0.2544430 -0.1731436 0.2468582 0.2828734 :EIG00031: 0.2859786 0.3038063 0.3038063 0.3384344 0.3384344 :EIG00036: 0.3437787 0.3942333 0.4137521 0.4137521 0.4137845 :EIG00041: 0.4137845 0.4916424 0.5297637 0.5303741 0.5571168 :EIG00046: 0.5571168 0.5722075 0.6798676 0.7547205 0.7547205 :EIG00051: 0.7581887 0.7832996 0.8344483 0.8353429 0.8364959 :EIG00056: 0.8479619 0.8479619 0.8569678 0.8569678 0.8587764 :EIG00061: 0.8621557 0.8667196 0.8667196 0.8740696 0.8826125 :EIG00066: 0.8826125 0.9000175 0.9361646 0.9630788 0.9930529 :EIG00071: 1.0105009 1.0598881 1.0798424 1.0869777 1.0869777 :EIG00076: 1.1076551 1.1076551 1.1829004 1.2507404 1.2507404 :EIG00081: 1.2674462 1.3575185 1.4378010 1.4616823 1.4616823 :EIG00086: 1.5269284 1.5310049 1.5704279 1.5766345 1.5766345 :EIG00091: 1.6786092 1.6786092 1.6927953 1.7609292 1.8688972 :EIG00096: 1.9085739 1.9085739 1.9481534 1.9674396 1.9674396 :EIG00101: 1.9686038 1.9910409 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421814 2.00000000 :BAN00039: 39 0.378603 0.441024 2.00000000 :BAN00040: 40 0.401278 0.442772 2.00000000 :BAN00041: 41 0.413775 0.459999 2.00000000 :BAN00042: 42 0.442040 0.496073 2.00000000 :BAN00043: 43 0.452317 0.529766 2.00000000 :BAN00044: 44 0.460518 0.547749 1.98169991 :BAN00045: 45 0.496090 0.558620 1.93280475 :BAN00046: 46 0.498070 0.558620 1.90570499 :BAN00047: 47 0.515965 0.658407 0.09570153 :BAN00048: 48 0.519423 0.681915 0.08408883 :BAN00049: 49 0.595190 0.754721 0.00000000 :BAN00050: 50 0.595647 0.754721 0.00000000 :BAN00051: 51 0.744195 0.835269 0.00000000 :BAN00052: 52 0.783300 0.836514 0.00000000 :BAN00053: 53 0.822114 0.841899 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63191 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1982 0.0261 2.1179 4.3044 0.0000 1.3105 1.2858 1.1633 2.4387 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3964 6.1262 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.927558 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600510.0178 0.0103 0.5392 1.0613 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5878 0.3958 0.0569 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.859120 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3054 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.214623 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499059 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3256 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.436140 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830183925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241589937 Ry :2S 001: 2S -59.165067396 Ry :2PP001: 2P* -50.867361745 Ry :2P 001: 2P -49.949931937 Ry :3S 001: 3S -5.834195167 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.001 0.000 0.000 -586.001 :1S 002: 1S -860.073817386 Ry :2S 002: 2S -108.206079390 Ry :2PP002: 2P* -96.562654793 Ry :2P 002: 2P -93.875367744 Ry :3S 002: 3S -12.962896265 Ry :3PP002: 3P* -9.051853459 Ry :3P 002: 3P -8.682801724 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545463669 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.606 0.000 0.000 -762.606 :1S 004: 1S -2844.675796249 Ry :2S 004: 2S -451.659961451 Ry :2PP004: 2P* -425.874270334 Ry :2P 004: 2P -395.508917227 Ry :3S 004: 3S -95.664754405 Ry :3PP004: 3P* -84.798797924 Ry :3P 004: 3P -78.880309089 Ry :3DD004: 3D* -59.858480063 Ry :3D 004: 3D -58.592320269 Ry :4S 004: 4S -18.370614845 Ry :4PP004: 4P* -14.373805125 Ry :4P 004: 4P -13.116042032 Ry :4DD004: 4D* -6.567623231 Ry :4D 004: 4D -6.349507987 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848026 0.000000 14883.124106 14888.972132 :RTO002: 2 39.261359 0.000000 34991.572953 35030.834312 :RTO003: 3 15.200775 0.000000 304.050011 319.250786 :RTO004: 4 321.193976 0.000000 350518.815354 350840.009329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151112 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000159 for atom 1 spin 1) 0.0000086 :BIG check (qbig,qrms,qtot) 0.529D-05 0.735D-05 0.863D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10782 DISTAN 0.207D-04 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.810D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.928D+00 :INFO : Block 4 0.151D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2895 Expected 0.3533 Next 0.4317 All 0.2679 :INFO : Bounds 0.400D+00 0.200D+00 0.232D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 0.290 PRED 0.353 NEXT 0.432 :INFO : DMIXM and Projections 0.200D+00 0.432D+00 :DIRP : |BROYD|= 0.385D-04 |PRATT|= 0.178D-04 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.531D-04 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428767 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.630 0.000 0.000 157.630 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.407 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.630 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.630000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.407000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE513:513. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86827 *10**21 V / m**2 V20 TOT/SRF= 0.75194 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43413 0.00000 0.00000 -0.43413 0.00000 0.00000 0.00000 -0.43413 0.00000 0.00000 -0.43413 0.00000 0.00000 0.00000 0.86827 0.00000 0.00000 0.86827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89269 *10**21 V / m**2 V20 TOT/SRF= -1.63912 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94635 0.00000 0.00000 0.94635 0.00000 0.00000 0.00000 0.94635 0.00000 0.00000 0.94635 0.00000 0.00000 0.00000 -1.89269 0.00000 0.00000 -1.89269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08498 *10**21 V / m**2 V20 TOT/SRF= 0.93962 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54249 0.00000 0.00000 -0.54249 0.00000 0.00000 0.00000 -0.54249 0.00000 0.00000 -0.54249 0.00000 0.00000 0.00000 1.08498 0.00000 0.00000 1.08498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89756E-01 :EFG004: EFG = 3.44789 *10**21 V / m**2 V20 TOT/SRF= 2.98596 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72394 0.00000 0.00000 -1.72394 0.00000 0.00000 0.00000 -1.72394 0.00000 0.00000 -1.72394 0.00000 0.00000 0.00000 3.44789 0.00000 0.00000 3.44789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.770 0.000 0.000 743.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.968 0.000 0.000 883.968 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653986E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653986E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215719E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215719E-02 :DEN : DENSITY INTEGRALS = -19163.429461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452984 -3.3452984 -3.3411925 -3.3411925 -3.3356406 :EIG00006: -3.3347684 -1.9696978 -1.9694556 -1.9688962 -1.9688962 :EIG00011: -1.9688392 -1.9688392 -1.9687097 -1.9686898 -1.9678641 :EIG00016: -1.9678186 -1.7315331 -1.7148622 -0.7944367 -0.6963505 :EIG00021: -0.5453346 -0.5453346 -0.5188750 -0.5102712 -0.5102712 :EIG00026: -0.4258143 -0.2544433 -0.1731438 0.2468581 0.2828738 :EIG00031: 0.2859785 0.3038061 0.3038061 0.3384341 0.3384341 :EIG00036: 0.3437786 0.3942329 0.4137519 0.4137519 0.4137842 :EIG00041: 0.4137842 0.4916424 0.5297630 0.5303743 0.5571166 :EIG00046: 0.5571166 0.5722068 0.6798677 0.7547203 0.7547203 :EIG00051: 0.7581880 0.7832985 0.8344469 0.8353424 0.8364957 :EIG00056: 0.8479602 0.8479602 0.8569661 0.8569661 0.8587747 :EIG00061: 0.8621543 0.8667178 0.8667178 0.8740681 0.8826107 :EIG00066: 0.8826107 0.9000169 0.9361632 0.9630784 0.9930519 :EIG00071: 1.0105003 1.0598878 1.0798425 1.0869776 1.0869776 :EIG00076: 1.1076546 1.1076546 1.1829005 1.2507402 1.2507402 :EIG00081: 1.2674458 1.3575183 1.4378014 1.4616823 1.4616823 :EIG00086: 1.5269280 1.5310052 1.5704275 1.5766345 1.5766345 :EIG00091: 1.6786091 1.6786091 1.6927954 1.7609288 1.8688972 :EIG00096: 1.9085737 1.9085737 1.9481531 1.9674397 1.9674397 :EIG00101: 1.9686039 1.9910406 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421814 2.00000000 :BAN00039: 39 0.378603 0.441024 2.00000000 :BAN00040: 40 0.401278 0.442771 2.00000000 :BAN00041: 41 0.413775 0.459999 2.00000000 :BAN00042: 42 0.442040 0.496073 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460518 0.547749 1.98169911 :BAN00045: 45 0.496090 0.558620 1.93280476 :BAN00046: 46 0.498070 0.558620 1.90570365 :BAN00047: 47 0.515964 0.658407 0.09570269 :BAN00048: 48 0.519423 0.681915 0.08408979 :BAN00049: 49 0.595189 0.754720 0.00000000 :BAN00050: 50 0.595646 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835267 0.00000000 :BAN00052: 52 0.783298 0.836513 0.00000000 :BAN00053: 53 0.822112 0.841898 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63191 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4223 6.1982 0.0261 2.1179 4.3044 0.0000 1.3105 1.2858 1.1633 2.4387 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3069 0.3811 0.3603 0.3964 6.1262 0.4818 0.0200 0.4227 :VZZ001: EFG INSIDE SPHERE 1 = 0.927846 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600510.0178 0.0103 0.5392 1.0613 0.0000 2.0030 2.0056 2.0036 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0802 0.3909 1.5878 0.3958 0.0569 0.4687 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.858982 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4813 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3054 0.0153 0.3522 0.0038 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = 1.214625 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3657 0.0000 0.0459 0.0505 0.0955 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3256 0.1568 0.3537 :VZZ004: EFG INSIDE SPHERE 4 = 3.436142 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.830151988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7015963777 = 26.207139482 sum_i Sigma_oo(i)*n(i)/2= 82.0913767535 *n/2= 82.0246781205 :EORB -0.635481350764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241585702 Ry :2S 001: 2S -59.165066614 Ry :2PP001: 2P* -50.867360543 Ry :2P 001: 2P -49.949930772 Ry :3S 001: 3S -5.834195584 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.087 0.000 0.000 -586.087 :1S 002: 1S -860.073807293 Ry :2S 002: 2S -108.206070801 Ry :2PP002: 2P* -96.562645876 Ry :2P 002: 2P -93.875358870 Ry :3S 002: 3S -12.962893032 Ry :3PP002: 3P* -9.051850270 Ry :3P 002: 3P -8.682798636 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545464768 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.567 0.000 0.000 -762.567 :1S 004: 1S -2844.675800520 Ry :2S 004: 2S -451.659965458 Ry :2PP004: 2P* -425.874274400 Ry :2P 004: 2P -395.508921273 Ry :3S 004: 3S -95.664757834 Ry :3PP004: 3P* -84.798801382 Ry :3P 004: 3P -78.880312514 Ry :3DD004: 3D* -59.858483574 Ry :3D 004: 3D -58.592323769 Ry :4S 004: 4S -18.370617351 Ry :4PP004: 4P* -14.373807590 Ry :4P 004: 4P -13.116044440 Ry :4DD004: 4D* -6.567625526 Ry :4D 004: 4D -6.349510264 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.848022 0.000000 14883.124070 14888.972092 :RTO002: 2 39.261359 0.000000 34991.572800 35030.834159 :RTO003: 3 15.200777 0.000000 304.050012 319.250789 :RTO004: 4 321.194047 0.000000 350518.815494 350840.009542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241192 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000026 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0000109 for atom 1 spin 1) 0.0000041 :BIG check (qbig,qrms,qtot) 0.364D-05 0.404D-05 0.414D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10783 DISTAN 0.107D-04 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.399D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.928D+00 :INFO : Block 4 0.145D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.5055 Expected 0.4317 Next 0.4556 All 0.4952 :INFO : Bounds 0.400D+00 0.200D+00 0.220D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 0.506 PRED 0.432 NEXT 0.456 :INFO : DMIXM and Projections 0.200D+00 0.456D+00 :DIRP : |BROYD|= 0.159D-04 |PRATT|= 0.890D-05 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.322D-04 |PRATT|= 0.262D-04 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241190 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.428768 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.683 0.000 0.000 157.683 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.401 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.683 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.401000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE514:514. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86819 *10**21 V / m**2 V20 TOT/SRF= 0.75188 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 0.86819 0.00000 0.00000 0.86819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89280 *10**21 V / m**2 V20 TOT/SRF= -1.63921 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94640 0.00000 0.00000 0.94640 0.00000 0.00000 0.00000 0.94640 0.00000 0.00000 0.94640 0.00000 0.00000 0.00000 -1.89280 0.00000 0.00000 -1.89280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08496 *10**21 V / m**2 V20 TOT/SRF= 0.93960 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54248 0.00000 0.00000 -0.54248 0.00000 0.00000 0.00000 -0.54248 0.00000 0.00000 -0.54248 0.00000 0.00000 0.00000 1.08496 0.00000 0.00000 1.08496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89756E-01 :EFG004: EFG = 3.44812 *10**21 V / m**2 V20 TOT/SRF= 2.98616 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72406 0.00000 0.00000 -1.72406 0.00000 0.00000 0.00000 -1.72406 0.00000 0.00000 -1.72406 0.00000 0.00000 0.00000 3.44812 0.00000 0.00000 3.44812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.829 0.000 0.000 743.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.984 0.000 0.000 883.984 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980417E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577720E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577720E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653995E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653995E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215721E-02 :DEN : DENSITY INTEGRALS = -19163.429385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452993 -3.3452993 -3.3411934 -3.3411934 -3.3356414 :EIG00006: -3.3347693 -1.9696970 -1.9694548 -1.9688952 -1.9688952 :EIG00011: -1.9688382 -1.9688382 -1.9687089 -1.9686890 -1.9678631 :EIG00016: -1.9678176 -1.7315337 -1.7148628 -0.7944368 -0.6963504 :EIG00021: -0.5453351 -0.5453351 -0.5188755 -0.5102717 -0.5102717 :EIG00026: -0.4258146 -0.2544433 -0.1731437 0.2468581 0.2828740 :EIG00031: 0.2859785 0.3038060 0.3038060 0.3384338 0.3384338 :EIG00036: 0.3437784 0.3942323 0.4137518 0.4137518 0.4137840 :EIG00041: 0.4137840 0.4916418 0.5297622 0.5303740 0.5571162 :EIG00046: 0.5571162 0.5722060 0.6798679 0.7547200 0.7547200 :EIG00051: 0.7581876 0.7832980 0.8344461 0.8353421 0.8364957 :EIG00056: 0.8479593 0.8479593 0.8569654 0.8569654 0.8587739 :EIG00061: 0.8621537 0.8667169 0.8667169 0.8740674 0.8826098 :EIG00066: 0.8826098 0.9000166 0.9361625 0.9630781 0.9930514 :EIG00071: 1.0105000 1.0598876 1.0798426 1.0869775 1.0869775 :EIG00076: 1.1076543 1.1076543 1.1829004 1.2507402 1.2507402 :EIG00081: 1.2674456 1.3575183 1.4378016 1.4616822 1.4616822 :EIG00086: 1.5269278 1.5310052 1.5704275 1.5766344 1.5766344 :EIG00091: 1.6786091 1.6786091 1.6927955 1.7609286 1.8688971 :EIG00096: 1.9085737 1.9085737 1.9481530 1.9674397 1.9674397 :EIG00101: 1.9686039 1.9910403 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421814 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401278 0.442771 2.00000000 :BAN00041: 41 0.413775 0.459998 2.00000000 :BAN00042: 42 0.442039 0.496072 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460519 0.547749 1.98169886 :BAN00045: 45 0.496089 0.558619 1.93278668 :BAN00046: 46 0.498069 0.558619 1.90572192 :BAN00047: 47 0.515964 0.658406 0.09570294 :BAN00048: 48 0.519422 0.681915 0.08408960 :BAN00049: 49 0.595188 0.754720 0.00000000 :BAN00050: 50 0.595646 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835266 0.00000000 :BAN00052: 52 0.783298 0.836512 0.00000000 :BAN00053: 53 0.822112 0.841897 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909446 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909719 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208350 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498873 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383128 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838673248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241584627 Ry :2S 001: 2S -59.165067132 Ry :2PP001: 2P* -50.867360867 Ry :2P 001: 2P -49.949931114 Ry :3S 001: 3S -5.834196500 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.124 0.000 0.000 -586.124 :1S 002: 1S -860.073805307 Ry :2S 002: 2S -108.206068955 Ry :2PP002: 2P* -96.562643993 Ry :2P 002: 2P -93.875356991 Ry :3S 002: 3S -12.962892035 Ry :3PP002: 3P* -9.051849283 Ry :3P 002: 3P -8.682797667 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545464469 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.582 0.000 0.000 -762.582 :1S 004: 1S -2844.675802103 Ry :2S 004: 2S -451.659966979 Ry :2PP004: 2P* -425.874275935 Ry :2P 004: 2P -395.508922802 Ry :3S 004: 3S -95.664759209 Ry :3PP004: 3P* -84.798802765 Ry :3P 004: 3P -78.880313887 Ry :3DD004: 3D* -59.858484971 Ry :3D 004: 3D -58.592325163 Ry :4S 004: 4S -18.370618450 Ry :4PP004: 4P* -14.373808676 Ry :4P 004: 4P -13.116045508 Ry :4DD004: 4D* -6.567626556 Ry :4D 004: 4D -6.349511287 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847556 0.000000 14883.124058 14888.971614 :RTO002: 2 39.255055 0.000000 34991.572777 35030.827831 :RTO003: 3 15.200752 0.000000 304.050012 319.250764 :RTO004: 4 321.193411 0.000000 350518.815536 350840.008947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212449 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241190 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008431 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001328 :DIS : CHARGE DISTANCE ( 0.0027831 for atom 1 spin 1) 0.0009602 :BIG check (qbig,qrms,qtot) 0.928D-03 0.103D-02 0.960D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10784 DISTAN 0.182D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.930D+00 :INFO : Block 4 0.145D+01 :INFO : Block 5 0.185D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 230.2683 Expected 0.4556 Next 0.0065 All 267.9007 :INFO : Bounds 0.100D+00 0.200D+00 0.153D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.797 RED ****** PRED 0.456 NEXT 0.007 :INFO : DMIXM and Projections 0.100D+00 0.654D-02 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.751D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.351D-02 ANGLE= 71.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.705 0.000 0.000 157.705 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.705 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE515:515. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86873 *10**21 V / m**2 V20 TOT/SRF= 0.75234 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43436 0.00000 0.00000 -0.43436 0.00000 0.00000 0.00000 -0.43436 0.00000 0.00000 -0.43436 0.00000 0.00000 0.00000 0.86873 0.00000 0.00000 0.86873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89264 *10**21 V / m**2 V20 TOT/SRF= -1.63907 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94632 0.00000 0.00000 0.94632 0.00000 0.00000 0.00000 0.94632 0.00000 0.00000 0.94632 0.00000 0.00000 0.00000 -1.89264 0.00000 0.00000 -1.89264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63899E+00 :EFG003: EFG = 1.08500 *10**21 V / m**2 V20 TOT/SRF= 0.93964 -0.09364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54250 0.00000 0.00000 -0.54250 0.00000 0.00000 0.00000 -0.54250 0.00000 0.00000 -0.54250 0.00000 0.00000 0.00000 1.08500 0.00000 0.00000 1.08500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89755E-01 :EFG004: EFG = 3.44733 *10**21 V / m**2 V20 TOT/SRF= 2.98547 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72366 0.00000 0.00000 -1.72366 0.00000 0.00000 0.00000 -1.72366 0.00000 0.00000 -1.72366 0.00000 0.00000 0.00000 3.44733 0.00000 0.00000 3.44733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.682 0.000 0.000 743.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.085 0.000 0.000 884.085 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577798E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653980E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653980E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215727E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215727E-02 :DEN : DENSITY INTEGRALS = -19163.429210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04962 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452990 -3.3452990 -3.3411931 -3.3411931 -3.3356421 :EIG00006: -3.3347700 -1.9696968 -1.9694546 -1.9688953 -1.9688953 :EIG00011: -1.9688383 -1.9688383 -1.9687087 -1.9686888 -1.9678633 :EIG00016: -1.9678178 -1.7315344 -1.7148635 -0.7944375 -0.6963512 :EIG00021: -0.5453359 -0.5453359 -0.5188762 -0.5102725 -0.5102725 :EIG00026: -0.4258153 -0.2544417 -0.1731420 0.2468577 0.2828743 :EIG00031: 0.2859777 0.3038053 0.3038053 0.3384345 0.3384345 :EIG00036: 0.3437788 0.3942329 0.4137511 0.4137511 0.4137852 :EIG00041: 0.4137852 0.4916418 0.5297630 0.5303738 0.5571166 :EIG00046: 0.5571166 0.5722065 0.6798680 0.7547206 0.7547206 :EIG00051: 0.7581875 0.7832980 0.8344452 0.8353429 0.8364959 :EIG00056: 0.8479588 0.8479588 0.8569650 0.8569650 0.8587735 :EIG00061: 0.8621534 0.8667165 0.8667165 0.8740668 0.8826092 :EIG00066: 0.8826092 0.9000160 0.9361621 0.9630773 0.9930514 :EIG00071: 1.0104991 1.0598878 1.0798422 1.0869775 1.0869775 :EIG00076: 1.1076541 1.1076541 1.1828999 1.2507402 1.2507402 :EIG00081: 1.2674456 1.3575186 1.4378018 1.4616822 1.4616822 :EIG00086: 1.5269288 1.5310045 1.5704288 1.5766345 1.5766345 :EIG00091: 1.6786088 1.6786088 1.6927961 1.7609289 1.8688972 :EIG00096: 1.9085740 1.9085740 1.9481527 1.9674397 1.9674397 :EIG00101: 1.9686035 1.9910397 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421815 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401277 0.442771 2.00000000 :BAN00041: 41 0.413774 0.459998 2.00000000 :BAN00042: 42 0.442039 0.496072 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460519 0.547749 1.98169981 :BAN00045: 45 0.496090 0.558620 1.93278680 :BAN00046: 46 0.498070 0.558620 1.90572339 :BAN00047: 47 0.515964 0.658407 0.09570177 :BAN00048: 48 0.519423 0.681915 0.08408823 :BAN00049: 49 0.595189 0.754721 0.00000000 :BAN00050: 50 0.595646 0.754721 0.00000000 :BAN00051: 51 0.744195 0.835266 0.00000000 :BAN00052: 52 0.783298 0.836511 0.00000000 :BAN00053: 53 0.822112 0.841896 0.00000000 Energy to separate low and high energystates: 0.16821 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047639 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909134 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5867 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909822 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421244 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208343 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498875 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383121 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838677183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241590346 Ry :2S 001: 2S -59.165069427 Ry :2PP001: 2P* -50.867363595 Ry :2P 001: 2P -49.949933803 Ry :3S 001: 3S -5.834196616 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.035 0.000 0.000 -586.035 :1S 002: 1S -860.073811287 Ry :2S 002: 2S -108.206073713 Ry :2PP002: 2P* -96.562649026 Ry :2P 002: 2P -93.875361988 Ry :3S 002: 3S -12.962892226 Ry :3PP002: 3P* -9.051849445 Ry :3P 002: 3P -8.682797747 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545463157 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.669 0.000 0.000 -762.669 :1S 004: 1S -2844.675801707 Ry :2S 004: 2S -451.659966695 Ry :2PP004: 2P* -425.874275624 Ry :2P 004: 2P -395.508922501 Ry :3S 004: 3S -95.664759194 Ry :3PP004: 3P* -84.798802737 Ry :3P 004: 3P -78.880313874 Ry :3DD004: 3D* -59.858484917 Ry :3D 004: 3D -58.592325115 Ry :4S 004: 4S -18.370618807 Ry :4PP004: 4P* -14.373809046 Ry :4P 004: 4P -13.116045897 Ry :4DD004: 4D* -6.567626980 Ry :4D 004: 4D -6.349511717 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847556 0.000000 14883.124102 14888.971658 :RTO002: 2 39.255015 0.000000 34991.572901 35030.827916 :RTO003: 3 15.200746 0.000000 304.050009 319.250756 :RTO004: 4 321.193405 0.000000 350518.815462 350840.008867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212437 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000843 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001321 :DIS : CHARGE DISTANCE ( 0.0027797 for atom 1 spin 1) 0.0009623 :BIG check (qbig,qrms,qtot) 0.927D-03 0.103D-02 0.962D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10782 DISTAN 0.182D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.587D+00 :INFO : Block 3 0.940D+00 :INFO : Block 4 0.149D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9994 Expected 0.0065 Next 0.0033 All 0.9982 :INFO : Bounds 0.100D+00 0.200D+00 0.301D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.821 RED 0.999 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.332D-02 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.758D-03 ANGLE= 67.6 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.351D-02 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.647 0.000 0.000 157.647 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.416 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.647 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.416000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86820 *10**21 V / m**2 V20 TOT/SRF= 0.75188 -0.03475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 0.86820 0.00000 0.00000 0.86820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89316 *10**21 V / m**2 V20 TOT/SRF= -1.63952 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94658 0.00000 0.00000 0.94658 0.00000 0.00000 0.00000 0.94658 0.00000 0.00000 0.94658 0.00000 0.00000 0.00000 -1.89316 0.00000 0.00000 -1.89316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08491 *10**21 V / m**2 V20 TOT/SRF= 0.93956 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54245 0.00000 0.00000 -0.54245 0.00000 0.00000 0.00000 -0.54245 0.00000 0.00000 -0.54245 0.00000 0.00000 0.00000 1.08491 0.00000 0.00000 1.08491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89754E-01 :EFG004: EFG = 3.44801 *10**21 V / m**2 V20 TOT/SRF= 2.98606 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72400 0.00000 0.00000 -1.72400 0.00000 0.00000 0.00000 -1.72400 0.00000 0.00000 -1.72400 0.00000 0.00000 0.00000 3.44801 0.00000 0.00000 3.44801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.893 0.000 0.000 743.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.024 0.000 0.000 884.024 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654002E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215725E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215725E-02 :DEN : DENSITY INTEGRALS = -19163.429165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28902 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04962 -0.28902 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452997 -3.3452997 -3.3411938 -3.3411938 -3.3356415 :EIG00006: -3.3347694 -1.9696957 -1.9694535 -1.9688937 -1.9688937 :EIG00011: -1.9688368 -1.9688368 -1.9687076 -1.9686877 -1.9678616 :EIG00016: -1.9678161 -1.7315356 -1.7148647 -0.7944383 -0.6963519 :EIG00021: -0.5453370 -0.5453370 -0.5188770 -0.5102736 -0.5102736 :EIG00026: -0.4258160 -0.2544424 -0.1731430 0.2468574 0.2828748 :EIG00031: 0.2859770 0.3038046 0.3038046 0.3384342 0.3384342 :EIG00036: 0.3437787 0.3942326 0.4137505 0.4137505 0.4137846 :EIG00041: 0.4137846 0.4916420 0.5297623 0.5303741 0.5571166 :EIG00046: 0.5571166 0.5722058 0.6798680 0.7547200 0.7547200 :EIG00051: 0.7581867 0.7832967 0.8344438 0.8353424 0.8364957 :EIG00056: 0.8479570 0.8479570 0.8569633 0.8569633 0.8587717 :EIG00061: 0.8621521 0.8667147 0.8667147 0.8740653 0.8826074 :EIG00066: 0.8826074 0.9000151 0.9361608 0.9630768 0.9930503 :EIG00071: 1.0104983 1.0598875 1.0798421 1.0869774 1.0869774 :EIG00076: 1.1076535 1.1076535 1.1828999 1.2507398 1.2507398 :EIG00081: 1.2674449 1.3575184 1.4378021 1.4616821 1.4616821 :EIG00086: 1.5269282 1.5310048 1.5704282 1.5766348 1.5766348 :EIG00091: 1.6786084 1.6786084 1.6927966 1.7609283 1.8688973 :EIG00096: 1.9085738 1.9085738 1.9481523 1.9674396 1.9674396 :EIG00101: 1.9686036 1.9910394 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421815 2.00000000 :BAN00039: 39 0.378603 0.441024 2.00000000 :BAN00040: 40 0.401276 0.442772 2.00000000 :BAN00041: 41 0.413773 0.459998 2.00000000 :BAN00042: 42 0.442040 0.496073 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460519 0.547749 1.98169889 :BAN00045: 45 0.496089 0.558620 1.93278636 :BAN00046: 46 0.498070 0.558620 1.90572175 :BAN00047: 47 0.515964 0.658406 0.09570335 :BAN00048: 48 0.519422 0.681915 0.08408965 :BAN00049: 49 0.595188 0.754720 0.00000000 :BAN00050: 50 0.595646 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835264 0.00000000 :BAN00052: 52 0.783297 0.836510 0.00000000 :BAN00053: 53 0.822110 0.841895 0.00000000 Energy to separate low and high energystates: 0.16821 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909554 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909636 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208349 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498876 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383099 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838686436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241582652 Ry :2S 001: 2S -59.165067719 Ry :2PP001: 2P* -50.867361156 Ry :2P 001: 2P -49.949931428 Ry :3S 001: 3S -5.834196960 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.168 0.000 0.000 -586.168 :1S 002: 1S -860.073802640 Ry :2S 002: 2S -108.206066369 Ry :2PP002: 2P* -96.562641369 Ry :2P 002: 2P -93.875354373 Ry :3S 002: 3S -12.962890596 Ry :3PP002: 3P* -9.051847859 Ry :3P 002: 3P -8.682796269 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545465787 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.617 0.000 0.000 -762.617 :1S 004: 1S -2844.675805559 Ry :2S 004: 2S -451.659970343 Ry :2PP004: 2P* -425.874279320 Ry :2P 004: 2P -395.508926180 Ry :3S 004: 3S -95.664762354 Ry :3PP004: 3P* -84.798805922 Ry :3P 004: 3P -78.880317031 Ry :3DD004: 3D* -59.858488148 Ry :3D 004: 3D -58.592328336 Ry :4S 004: 4S -18.370621169 Ry :4PP004: 4P* -14.373811373 Ry :4P 004: 4P -13.116048176 Ry :4DD004: 4D* -6.567629164 Ry :4D 004: 4D -6.349513885 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847544 0.000000 14883.124025 14888.971569 :RTO002: 2 39.255045 0.000000 34991.572742 35030.827788 :RTO003: 3 15.200752 0.000000 304.050012 319.250763 :RTO004: 4 321.193462 0.000000 350518.815576 350840.009039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164971 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231986 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212452 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027705 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000819 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001301 :DIS : CHARGE DISTANCE ( 0.0027705 for atom 1 spin 1) 0.0009560 :BIG check (qbig,qrms,qtot) 0.924D-03 0.103D-02 0.956D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10784 DISTAN 0.181D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.110D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.582D+00 :INFO : Block 3 0.947D+00 :INFO : Block 4 0.153D+01 :INFO : Block 5 0.188D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9966 Expected 0.0033 Next 0.0037 All 0.9977 :INFO : Bounds 0.100D+00 0.200D+00 0.270D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 0.997 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.370D-02 :DIRP : |BROYD|= 0.543D-04 |PRATT|= 0.761D-03 ANGLE= 155.1 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.351D-02 ANGLE= 150.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.725 0.000 0.000 157.725 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.407 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.725 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.725000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.407000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86827 *10**21 V / m**2 V20 TOT/SRF= 0.75195 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43414 0.00000 0.00000 -0.43414 0.00000 0.00000 0.00000 -0.43414 0.00000 0.00000 -0.43414 0.00000 0.00000 0.00000 0.86827 0.00000 0.00000 0.86827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89266 *10**21 V / m**2 V20 TOT/SRF= -1.63909 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94633 0.00000 0.00000 0.94633 0.00000 0.00000 0.00000 0.94633 0.00000 0.00000 0.94633 0.00000 0.00000 0.00000 -1.89266 0.00000 0.00000 -1.89266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08498 *10**21 V / m**2 V20 TOT/SRF= 0.93962 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54249 0.00000 0.00000 -0.54249 0.00000 0.00000 0.00000 -0.54249 0.00000 0.00000 -0.54249 0.00000 0.00000 0.00000 1.08498 0.00000 0.00000 1.08498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89757E-01 :EFG004: EFG = 3.44837 *10**21 V / m**2 V20 TOT/SRF= 2.98637 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72418 0.00000 0.00000 -1.72418 0.00000 0.00000 0.00000 -1.72418 0.00000 0.00000 -1.72418 0.00000 0.00000 0.00000 3.44837 0.00000 0.00000 3.44837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.901 0.000 0.000 743.901 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.021 0.000 0.000 884.021 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653999E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653999E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :DEN : DENSITY INTEGRALS = -19163.429746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452980 -3.3452980 -3.3411921 -3.3411921 -3.3356407 :EIG00006: -3.3347686 -1.9696940 -1.9694518 -1.9688923 -1.9688923 :EIG00011: -1.9688353 -1.9688353 -1.9687059 -1.9686860 -1.9678602 :EIG00016: -1.9678147 -1.7315330 -1.7148620 -0.7944363 -0.6963500 :EIG00021: -0.5453343 -0.5453343 -0.5188750 -0.5102709 -0.5102709 :EIG00026: -0.4258142 -0.2544436 -0.1731432 0.2468586 0.2828741 :EIG00031: 0.2859791 0.3038065 0.3038065 0.3384338 0.3384338 :EIG00036: 0.3437783 0.3942322 0.4137522 0.4137522 0.4137838 :EIG00041: 0.4137838 0.4916419 0.5297627 0.5303745 0.5571161 :EIG00046: 0.5571161 0.5722068 0.6798685 0.7547209 0.7547209 :EIG00051: 0.7581884 0.7832987 0.8344467 0.8353421 0.8364956 :EIG00056: 0.8479601 0.8479601 0.8569659 0.8569659 0.8587746 :EIG00061: 0.8621541 0.8667175 0.8667175 0.8740680 0.8826105 :EIG00066: 0.8826105 0.9000176 0.9361628 0.9630788 0.9930517 :EIG00071: 1.0105010 1.0598873 1.0798432 1.0869776 1.0869776 :EIG00076: 1.1076545 1.1076545 1.1829010 1.2507406 1.2507406 :EIG00081: 1.2674458 1.3575183 1.4378021 1.4616825 1.4616825 :EIG00086: 1.5269277 1.5310059 1.5704272 1.5766340 1.5766340 :EIG00091: 1.6786099 1.6786099 1.6927942 1.7609289 1.8688968 :EIG00096: 1.9085734 1.9085734 1.9481536 1.9674402 1.9674402 :EIG00101: 1.9686041 1.9910407 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421814 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401278 0.442771 2.00000000 :BAN00041: 41 0.413775 0.459998 2.00000000 :BAN00042: 42 0.442039 0.496073 2.00000000 :BAN00043: 43 0.452318 0.529765 2.00000000 :BAN00044: 44 0.460519 0.547750 1.98169840 :BAN00045: 45 0.496089 0.558619 1.93280621 :BAN00046: 46 0.498070 0.558619 1.90570306 :BAN00047: 47 0.515964 0.658407 0.09570279 :BAN00048: 48 0.519422 0.681916 0.08408953 :BAN00049: 49 0.595189 0.754721 0.00000000 :BAN00050: 50 0.595646 0.754721 0.00000000 :BAN00051: 51 0.744195 0.835267 0.00000000 :BAN00052: 52 0.783299 0.836513 0.00000000 :BAN00053: 53 0.822112 0.841898 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909250 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5867 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909693 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208341 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498873 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383207 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838581225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241578528 Ry :2S 001: 2S -59.165061818 Ry :2PP001: 2P* -50.867355389 Ry :2P 001: 2P -49.949925651 Ry :3S 001: 3S -5.834195173 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.162 0.000 0.000 -586.162 :1S 002: 1S -860.073800947 Ry :2S 002: 2S -108.206065037 Ry :2PP002: 2P* -96.562640003 Ry :2P 002: 2P -93.875353011 Ry :3S 002: 3S -12.962888969 Ry :3PP002: 3P* -9.051846235 Ry :3P 002: 3P -8.682794640 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545464697 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.615 0.000 0.000 -762.615 :1S 004: 1S -2844.675802126 Ry :2S 004: 2S -451.659966927 Ry :2PP004: 2P* -425.874275899 Ry :2P 004: 2P -395.508922760 Ry :3S 004: 3S -95.664759011 Ry :3PP004: 3P* -84.798802574 Ry :3P 004: 3P -78.880313688 Ry :3DD004: 3D* -59.858484793 Ry :3D 004: 3D -58.592324982 Ry :4S 004: 4S -18.370618040 Ry :4PP004: 4P* -14.373808256 Ry :4P 004: 4P -13.116045076 Ry :4DD004: 4D* -6.567626099 Ry :4D 004: 4D -6.349510826 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847577 0.000000 14883.123990 14888.971567 :RTO002: 2 39.255018 0.000000 34991.572747 35030.827765 :RTO003: 3 15.200755 0.000000 304.050012 319.250767 :RTO004: 4 321.193415 0.000000 350518.815577 350840.008992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212461 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0028010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008495 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000803 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001330 :DIS : CHARGE DISTANCE ( 0.0028010 for atom 1 spin 1) 0.0009659 :BIG check (qbig,qrms,qtot) 0.934D-03 0.104D-02 0.966D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10783 DISTAN 0.183D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.578D+00 :INFO : Block 3 0.946D+00 :INFO : Block 4 0.157D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0089 Expected 0.0037 Next 0.0041 All 1.0093 :INFO : Bounds 0.995D-01 0.200D+00 0.243D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 1.009 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.995D-01 0.412D-02 :DIRP : |BROYD|= 0.475D-04 |PRATT|= 0.761D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.351D-02 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.739 0.000 0.000 157.739 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.406 0.000 0.000 121.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.739 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.406000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86822 *10**21 V / m**2 V20 TOT/SRF= 0.75190 -0.03475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43411 0.00000 0.00000 -0.43411 0.00000 0.00000 0.00000 -0.43411 0.00000 0.00000 -0.43411 0.00000 0.00000 0.00000 0.86822 0.00000 0.00000 0.86822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89291 *10**21 V / m**2 V20 TOT/SRF= -1.63931 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94646 0.00000 0.00000 0.94646 0.00000 0.00000 0.00000 0.94646 0.00000 0.00000 0.94646 0.00000 0.00000 0.00000 -1.89291 0.00000 0.00000 -1.89291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08496 *10**21 V / m**2 V20 TOT/SRF= 0.93960 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54248 0.00000 0.00000 -0.54248 0.00000 0.00000 0.00000 -0.54248 0.00000 0.00000 -0.54248 0.00000 0.00000 0.00000 1.08496 0.00000 0.00000 1.08496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89756E-01 :EFG004: EFG = 3.44771 *10**21 V / m**2 V20 TOT/SRF= 2.98581 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72386 0.00000 0.00000 -1.72386 0.00000 0.00000 0.00000 -1.72386 0.00000 0.00000 -1.72386 0.00000 0.00000 0.00000 3.44771 0.00000 0.00000 3.44771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.807 0.000 0.000 743.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.955 0.000 0.000 883.955 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577769E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577769E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653986E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653986E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215718E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215718E-02 :DEN : DENSITY INTEGRALS = -19163.429373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452997 -3.3452997 -3.3411938 -3.3411938 -3.3356414 :EIG00006: -3.3347693 -1.9696976 -1.9694554 -1.9688958 -1.9688958 :EIG00011: -1.9688389 -1.9688389 -1.9687095 -1.9686896 -1.9678638 :EIG00016: -1.9678183 -1.7315334 -1.7148624 -0.7944376 -0.6963517 :EIG00021: -0.5453349 -0.5453349 -0.5188751 -0.5102715 -0.5102715 :EIG00026: -0.4258147 -0.2544434 -0.1731440 0.2468575 0.2828738 :EIG00031: 0.2859775 0.3038052 0.3038052 0.3384337 0.3384337 :EIG00036: 0.3437782 0.3942321 0.4137509 0.4137509 0.4137839 :EIG00041: 0.4137839 0.4916418 0.5297620 0.5303738 0.5571162 :EIG00046: 0.5571162 0.5722056 0.6798675 0.7547197 0.7547197 :EIG00051: 0.7581876 0.7832982 0.8344466 0.8353420 0.8364957 :EIG00056: 0.8479598 0.8479598 0.8569658 0.8569658 0.8587744 :EIG00061: 0.8621541 0.8667175 0.8667175 0.8740678 0.8826103 :EIG00066: 0.8826103 0.9000166 0.9361629 0.9630781 0.9930516 :EIG00071: 1.0105000 1.0598877 1.0798422 1.0869775 1.0869775 :EIG00076: 1.1076543 1.1076543 1.1829002 1.2507399 1.2507399 :EIG00081: 1.2674454 1.3575183 1.4378013 1.4616822 1.4616822 :EIG00086: 1.5269277 1.5310051 1.5704276 1.5766345 1.5766345 :EIG00091: 1.6786087 1.6786087 1.6927957 1.7609286 1.8688972 :EIG00096: 1.9085737 1.9085737 1.9481529 1.9674395 1.9674395 :EIG00101: 1.9686038 1.9910402 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370188 0.421814 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401277 0.442771 2.00000000 :BAN00041: 41 0.413774 0.459998 2.00000000 :BAN00042: 42 0.442039 0.496072 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460518 0.547749 1.98169901 :BAN00045: 45 0.496089 0.558619 1.93278633 :BAN00046: 46 0.498069 0.558619 1.90572209 :BAN00047: 47 0.515963 0.658406 0.09570285 :BAN00048: 48 0.519422 0.681915 0.08408972 :BAN00049: 49 0.595188 0.754720 0.00000000 :BAN00050: 50 0.595645 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835267 0.00000000 :BAN00052: 52 0.783298 0.836512 0.00000000 :BAN00053: 53 0.822112 0.841898 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909579 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909741 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208351 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498871 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383088 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838704934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241586866 Ry :2S 001: 2S -59.165068700 Ry :2PP001: 2P* -50.867362536 Ry :2P 001: 2P -49.949932773 Ry :3S 001: 3S -5.834196847 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.113 0.000 0.000 -586.113 :1S 002: 1S -860.073805105 Ry :2S 002: 2S -108.206068969 Ry :2PP002: 2P* -96.562643960 Ry :2P 002: 2P -93.875356965 Ry :3S 002: 3S -12.962892695 Ry :3PP002: 3P* -9.051849944 Ry :3P 002: 3P -8.682798339 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545467465 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.557 0.000 0.000 -762.557 :1S 004: 1S -2844.675801111 Ry :2S 004: 2S -451.659966006 Ry :2PP004: 2P* -425.874274957 Ry :2P 004: 2P -395.508921827 Ry :3S 004: 3S -95.664758296 Ry :3PP004: 3P* -84.798801849 Ry :3P 004: 3P -78.880312975 Ry :3DD004: 3D* -59.858484048 Ry :3D 004: 3D -58.592324242 Ry :4S 004: 4S -18.370617698 Ry :4PP004: 4P* -14.373807933 Ry :4P 004: 4P -13.116044777 Ry :4DD004: 4D* -6.567625853 Ry :4D 004: 4D -6.349510588 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847549 0.000000 14883.124076 14888.971625 :RTO002: 2 39.255069 0.000000 34991.572756 35030.827826 :RTO003: 3 15.200759 0.000000 304.050014 319.250773 :RTO004: 4 321.193372 0.000000 350518.815508 350840.008880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212488 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963605 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008393 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000773 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001351 :DIS : CHARGE DISTANCE ( 0.0027781 for atom 1 spin 1) 0.0009574 :BIG check (qbig,qrms,qtot) 0.926D-03 0.103D-02 0.957D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10783 DISTAN 0.181D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.960D+00 :INFO : Block 4 0.190D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9925 Expected 0.0041 Next 0.0031 All 0.9924 :INFO : Bounds 0.100D+00 0.200D+00 0.320D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.882 RED 0.992 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.312D-02 :DIRP : |BROYD|= 0.167D-04 |PRATT|= 0.768D-03 ANGLE= 135.6 DEGREES :DIRB : |BROYD|= 0.639D-04 |PRATT|= 0.351D-02 ANGLE= 137.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.694 0.000 0.000 157.694 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.694 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86820 *10**21 V / m**2 V20 TOT/SRF= 0.75188 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 0.86820 0.00000 0.00000 0.86820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89285 *10**21 V / m**2 V20 TOT/SRF= -1.63926 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94642 0.00000 0.00000 0.94642 0.00000 0.00000 0.00000 0.94642 0.00000 0.00000 0.94642 0.00000 0.00000 0.00000 -1.89285 0.00000 0.00000 -1.89285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08496 *10**21 V / m**2 V20 TOT/SRF= 0.93960 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54248 0.00000 0.00000 -0.54248 0.00000 0.00000 0.00000 -0.54248 0.00000 0.00000 -0.54248 0.00000 0.00000 0.00000 1.08496 0.00000 0.00000 1.08496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89756E-01 :EFG004: EFG = 3.44801 *10**21 V / m**2 V20 TOT/SRF= 2.98606 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72401 0.00000 0.00000 -1.72401 0.00000 0.00000 0.00000 -1.72401 0.00000 0.00000 -1.72401 0.00000 0.00000 0.00000 3.44801 0.00000 0.00000 3.44801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.832 0.000 0.000 743.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.978 0.000 0.000 883.978 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653993E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653993E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :DEN : DENSITY INTEGRALS = -19163.429388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452992 -3.3452992 -3.3411934 -3.3411934 -3.3356412 :EIG00006: -3.3347691 -1.9696967 -1.9694545 -1.9688949 -1.9688949 :EIG00011: -1.9688380 -1.9688380 -1.9687086 -1.9686887 -1.9678628 :EIG00016: -1.9678173 -1.7315337 -1.7148628 -0.7944372 -0.6963510 :EIG00021: -0.5453352 -0.5453352 -0.5188755 -0.5102718 -0.5102718 :EIG00026: -0.4258148 -0.2544432 -0.1731437 0.2468578 0.2828740 :EIG00031: 0.2859781 0.3038057 0.3038057 0.3384339 0.3384339 :EIG00036: 0.3437784 0.3942323 0.4137514 0.4137514 0.4137841 :EIG00041: 0.4137841 0.4916419 0.5297623 0.5303740 0.5571163 :EIG00046: 0.5571163 0.5722060 0.6798678 0.7547200 0.7547200 :EIG00051: 0.7581876 0.7832980 0.8344460 0.8353421 0.8364957 :EIG00056: 0.8479593 0.8479593 0.8569653 0.8569653 0.8587738 :EIG00061: 0.8621536 0.8667169 0.8667169 0.8740673 0.8826097 :EIG00066: 0.8826097 0.9000165 0.9361625 0.9630780 0.9930513 :EIG00071: 1.0104999 1.0598876 1.0798425 1.0869775 1.0869775 :EIG00076: 1.1076542 1.1076542 1.1829004 1.2507401 1.2507401 :EIG00081: 1.2674454 1.3575183 1.4378016 1.4616822 1.4616822 :EIG00086: 1.5269278 1.5310052 1.5704276 1.5766345 1.5766345 :EIG00091: 1.6786090 1.6786090 1.6927956 1.7609286 1.8688972 :EIG00096: 1.9085737 1.9085737 1.9481529 1.9674397 1.9674397 :EIG00101: 1.9686039 1.9910402 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421815 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401277 0.442771 2.00000000 :BAN00041: 41 0.413774 0.459998 2.00000000 :BAN00042: 42 0.442039 0.496073 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460518 0.547749 1.98169889 :BAN00045: 45 0.496089 0.558619 1.93278652 :BAN00046: 46 0.498069 0.558619 1.90572191 :BAN00047: 47 0.515964 0.658406 0.09570297 :BAN00048: 48 0.519422 0.681915 0.08408971 :BAN00049: 49 0.595189 0.754720 0.00000000 :BAN00050: 50 0.595646 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835266 0.00000000 :BAN00052: 52 0.783298 0.836512 0.00000000 :BAN00053: 53 0.822112 0.841897 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909508 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909725 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208349 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498873 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383119 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000000 :SUM : SUM OF EIGENVALUES = -81.838667857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241584814 Ry :2S 001: 2S -59.165067280 Ry :2PP001: 2P* -50.867361024 Ry :2P 001: 2P -49.949931270 Ry :3S 001: 3S -5.834196451 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.126 0.000 0.000 -586.126 :1S 002: 1S -860.073804172 Ry :2S 002: 2S -108.206068026 Ry :2PP002: 2P* -96.562643021 Ry :2P 002: 2P -93.875356025 Ry :3S 002: 3S -12.962891733 Ry :3PP002: 3P* -9.051848986 Ry :3P 002: 3P -8.682797382 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545465638 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.577 0.000 0.000 -762.577 :1S 004: 1S -2844.675802324 Ry :2S 004: 2S -451.659967177 Ry :2PP004: 2P* -425.874276138 Ry :2P 004: 2P -395.508923003 Ry :3S 004: 3S -95.664759363 Ry :3PP004: 3P* -84.798802921 Ry :3P 004: 3P -78.880314042 Ry :3DD004: 3D* -59.858485131 Ry :3D 004: 3D -58.592325322 Ry :4S 004: 4S -18.370618552 Ry :4PP004: 4P* -14.373808775 Ry :4P 004: 4P -13.116045604 Ry :4DD004: 4D* -6.567626648 Ry :4D 004: 4D -6.349511378 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847554 0.000000 14883.124065 14888.971620 :RTO002: 2 39.255056 0.000000 34991.572760 35030.827816 :RTO003: 3 15.200755 0.000000 304.050012 319.250767 :RTO004: 4 321.193408 0.000000 350518.815549 350840.008957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212463 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000802 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0027811 for atom 1 spin 1) 0.0009590 :BIG check (qbig,qrms,qtot) 0.927D-03 0.103D-02 0.959D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10784 DISTAN 0.182D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.988D+00 :INFO : Block 4 0.200D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0018 Expected 0.0031 Next 0.0018 All 1.0015 :INFO : Bounds 0.100D+00 0.200D+00 0.558D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 1.002 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.179D-02 :DIRP : |BROYD|= 0.862D-05 |PRATT|= 0.762D-03 ANGLE= 112.5 DEGREES :DIRB : |BROYD|= 0.257D-04 |PRATT|= 0.351D-02 ANGLE= 115.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.706 0.000 0.000 157.706 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.401 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.706 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.401000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86817 *10**21 V / m**2 V20 TOT/SRF= 0.75185 -0.03476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43408 0.00000 0.00000 -0.43408 0.00000 0.00000 0.00000 -0.43408 0.00000 0.00000 -0.43408 0.00000 0.00000 0.00000 0.86817 0.00000 0.00000 0.86817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89286 *10**21 V / m**2 V20 TOT/SRF= -1.63926 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94643 0.00000 0.00000 0.94643 0.00000 0.00000 0.00000 0.94643 0.00000 0.00000 0.94643 0.00000 0.00000 0.00000 -1.89286 0.00000 0.00000 -1.89286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08495 *10**21 V / m**2 V20 TOT/SRF= 0.93959 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54247 0.00000 0.00000 -0.54247 0.00000 0.00000 0.00000 -0.54247 0.00000 0.00000 -0.54247 0.00000 0.00000 0.00000 1.08495 0.00000 0.00000 1.08495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89756E-01 :EFG004: EFG = 3.44815 *10**21 V / m**2 V20 TOT/SRF= 2.98619 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72408 0.00000 0.00000 -1.72408 0.00000 0.00000 0.00000 -1.72408 0.00000 0.00000 -1.72408 0.00000 0.00000 0.00000 3.44815 0.00000 0.00000 3.44815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.852 0.000 0.000 743.852 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.975 0.000 0.000 883.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653996E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215720E-02 :DEN : DENSITY INTEGRALS = -19163.429365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04963 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453000 -3.3453000 -3.3411942 -3.3411942 -3.3356421 :EIG00006: -3.3347699 -1.9696972 -1.9694550 -1.9688954 -1.9688954 :EIG00011: -1.9688384 -1.9688384 -1.9687091 -1.9686892 -1.9678633 :EIG00016: -1.9678178 -1.7315335 -1.7148626 -0.7944366 -0.6963502 :EIG00021: -0.5453349 -0.5453349 -0.5188753 -0.5102716 -0.5102716 :EIG00026: -0.4258144 -0.2544435 -0.1731439 0.2468581 0.2828738 :EIG00031: 0.2859787 0.3038062 0.3038062 0.3384335 0.3384335 :EIG00036: 0.3437782 0.3942316 0.4137519 0.4137519 0.4137836 :EIG00041: 0.4137836 0.4916412 0.5297615 0.5303736 0.5571157 :EIG00046: 0.5571157 0.5722052 0.6798679 0.7547197 0.7547197 :EIG00051: 0.7581876 0.7832981 0.8344463 0.8353417 0.8364956 :EIG00056: 0.8479595 0.8479595 0.8569655 0.8569655 0.8587740 :EIG00061: 0.8621538 0.8667171 0.8667171 0.8740676 0.8826100 :EIG00066: 0.8826100 0.9000167 0.9361626 0.9630782 0.9930514 :EIG00071: 1.0105001 1.0598875 1.0798427 1.0869775 1.0869775 :EIG00076: 1.1076544 1.1076544 1.1829005 1.2507402 1.2507402 :EIG00081: 1.2674456 1.3575182 1.4378015 1.4616822 1.4616822 :EIG00086: 1.5269275 1.5310054 1.5704274 1.5766343 1.5766343 :EIG00091: 1.6786092 1.6786092 1.6927953 1.7609285 1.8688972 :EIG00096: 1.9085736 1.9085736 1.9481530 1.9674397 1.9674397 :EIG00101: 1.9686040 1.9910403 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370188 0.421814 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401278 0.442771 2.00000000 :BAN00041: 41 0.413775 0.459997 2.00000000 :BAN00042: 42 0.442039 0.496072 2.00000000 :BAN00043: 43 0.452317 0.529764 2.00000000 :BAN00044: 44 0.460518 0.547749 1.98169870 :BAN00045: 45 0.496089 0.558619 1.93278706 :BAN00046: 46 0.498069 0.558619 1.90572181 :BAN00047: 47 0.515963 0.658406 0.09570301 :BAN00048: 48 0.519422 0.681915 0.08408943 :BAN00049: 49 0.595188 0.754720 0.00000000 :BAN00050: 50 0.595645 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835267 0.00000000 :BAN00052: 52 0.783298 0.836512 0.00000000 :BAN00053: 53 0.822112 0.841897 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047640 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909465 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909683 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208352 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498873 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383129 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838691492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241584798 Ry :2S 001: 2S -59.165067861 Ry :2PP001: 2P* -50.867361530 Ry :2P 001: 2P -49.949931782 Ry :3S 001: 3S -5.834197272 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.138 0.000 0.000 -586.138 :1S 002: 1S -860.073805171 Ry :2S 002: 2S -108.206068853 Ry :2PP002: 2P* -96.562643878 Ry :2P 002: 2P -93.875356878 Ry :3S 002: 3S -12.962892222 Ry :3PP002: 3P* -9.051849473 Ry :3P 002: 3P -8.682797863 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545464381 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.575 0.000 0.000 -762.575 :1S 004: 1S -2844.675801988 Ry :2S 004: 2S -451.659966862 Ry :2PP004: 2P* -425.874275819 Ry :2P 004: 2P -395.508922686 Ry :3S 004: 3S -95.664759080 Ry :3PP004: 3P* -84.798802637 Ry :3P 004: 3P -78.880313759 Ry :3DD004: 3D* -59.858484844 Ry :3D 004: 3D -58.592325036 Ry :4S 004: 4S -18.370618300 Ry :4PP004: 4P* -14.373808525 Ry :4P 004: 4P -13.116045355 Ry :4DD004: 4D* -6.567626402 Ry :4D 004: 4D -6.349511132 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847556 0.000000 14883.124050 14888.971607 :RTO002: 2 39.255061 0.000000 34991.572768 35030.827828 :RTO003: 3 15.200752 0.000000 304.050012 319.250764 :RTO004: 4 321.193409 0.000000 350518.815541 350840.008950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212446 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0027801 for atom 1 spin 1) 0.0009595 :BIG check (qbig,qrms,qtot) 0.927D-03 0.103D-02 0.960D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10784 DISTAN 0.182D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.259D+01 :INFO : Block 5 0.214D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0002 Expected 0.0018 Next 0.0014 All 1.0001 :INFO : Bounds 0.100D+00 0.200D+00 0.731D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 1.000 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.137D-02 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.774D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.437D-04 |PRATT|= 0.351D-02 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233983 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.714 0.000 0.000 157.714 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.400 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.714 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.400000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55212E+00 :EFG001: EFG = 0.86818 *10**21 V / m**2 V20 TOT/SRF= 0.75186 -0.03475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43409 0.00000 0.00000 -0.43409 0.00000 0.00000 0.00000 -0.43409 0.00000 0.00000 -0.43409 0.00000 0.00000 0.00000 0.86818 0.00000 0.00000 0.86818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89297 *10**21 V / m**2 V20 TOT/SRF= -1.63936 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94649 0.00000 0.00000 0.94649 0.00000 0.00000 0.00000 0.94649 0.00000 0.00000 0.94649 0.00000 0.00000 0.00000 -1.89297 0.00000 0.00000 -1.89297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63900E+00 :EFG003: EFG = 1.08492 *10**21 V / m**2 V20 TOT/SRF= 0.93957 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54246 0.00000 0.00000 -0.54246 0.00000 0.00000 0.00000 -0.54246 0.00000 0.00000 -0.54246 0.00000 0.00000 0.00000 1.08492 0.00000 0.00000 1.08492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89755E-01 :EFG004: EFG = 3.44817 *10**21 V / m**2 V20 TOT/SRF= 2.98620 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72408 0.00000 0.00000 -1.72408 0.00000 0.00000 0.00000 -1.72408 0.00000 0.00000 -1.72408 0.00000 0.00000 0.00000 3.44817 0.00000 0.00000 3.44817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.862 0.000 0.000 743.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.991 0.000 0.000 883.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653999E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653999E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215721E-02 :DEN : DENSITY INTEGRALS = -19163.429290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04962 -0.28903 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452991 -3.3452991 -3.3411933 -3.3411933 -3.3356412 :EIG00006: -3.3347690 -1.9696979 -1.9694557 -1.9688960 -1.9688960 :EIG00011: -1.9688391 -1.9688391 -1.9687098 -1.9686899 -1.9678639 :EIG00016: -1.9678184 -1.7315342 -1.7148633 -0.7944372 -0.6963508 :EIG00021: -0.5453357 -0.5453357 -0.5188759 -0.5102723 -0.5102723 :EIG00026: -0.4258150 -0.2544432 -0.1731438 0.2468579 0.2828742 :EIG00031: 0.2859781 0.3038056 0.3038056 0.3384340 0.3384340 :EIG00036: 0.3437786 0.3942327 0.4137515 0.4137515 0.4137842 :EIG00041: 0.4137842 0.4916420 0.5297625 0.5303741 0.5571165 :EIG00046: 0.5571165 0.5722061 0.6798679 0.7547199 0.7547199 :EIG00051: 0.7581874 0.7832976 0.8344456 0.8353423 0.8364957 :EIG00056: 0.8479588 0.8479588 0.8569649 0.8569649 0.8587733 :EIG00061: 0.8621533 0.8667164 0.8667164 0.8740669 0.8826092 :EIG00066: 0.8826092 0.9000160 0.9361622 0.9630777 0.9930511 :EIG00071: 1.0104994 1.0598877 1.0798424 1.0869775 1.0869775 :EIG00076: 1.1076541 1.1076541 1.1829002 1.2507400 1.2507400 :EIG00081: 1.2674454 1.3575183 1.4378016 1.4616822 1.4616822 :EIG00086: 1.5269279 1.5310051 1.5704276 1.5766347 1.5766347 :EIG00091: 1.6786089 1.6786089 1.6927961 1.7609285 1.8688973 :EIG00096: 1.9085738 1.9085738 1.9481527 1.9674396 1.9674396 :EIG00101: 1.9686039 1.9910401 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421815 2.00000000 :BAN00039: 39 0.378603 0.441023 2.00000000 :BAN00040: 40 0.401277 0.442772 2.00000000 :BAN00041: 41 0.413774 0.459998 2.00000000 :BAN00042: 42 0.442039 0.496073 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460519 0.547749 1.98169892 :BAN00045: 45 0.496090 0.558620 1.93278626 :BAN00046: 46 0.498070 0.558620 1.90572187 :BAN00047: 47 0.515964 0.658406 0.09570317 :BAN00048: 48 0.519422 0.681915 0.08408978 :BAN00049: 49 0.595189 0.754720 0.00000000 :BAN00050: 50 0.595646 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835266 0.00000000 :BAN00052: 52 0.783298 0.836511 0.00000000 :BAN00053: 53 0.822111 0.841897 0.00000000 Energy to separate low and high energystates: 0.16820 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4441 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909498 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909693 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208352 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498874 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383107 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838696857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241582766 Ry :2S 001: 2S -59.165066841 Ry :2PP001: 2P* -50.867360388 Ry :2P 001: 2P -49.949930651 Ry :3S 001: 3S -5.834196419 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.146 0.000 0.000 -586.146 :1S 002: 1S -860.073806840 Ry :2S 002: 2S -108.206070171 Ry :2PP002: 2P* -96.562645255 Ry :2P 002: 2P -93.875358248 Ry :3S 002: 3S -12.962892955 Ry :3PP002: 3P* -9.051850201 Ry :3P 002: 3P -8.682798581 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545464635 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.588 0.000 0.000 -762.588 :1S 004: 1S -2844.675802483 Ry :2S 004: 2S -451.659967401 Ry :2PP004: 2P* -425.874276349 Ry :2P 004: 2P -395.508923220 Ry :3S 004: 3S -95.664759686 Ry :3PP004: 3P* -84.798803239 Ry :3P 004: 3P -78.880314364 Ry :3DD004: 3D* -59.858485441 Ry :3D 004: 3D -58.592325634 Ry :4S 004: 4S -18.370618971 Ry :4PP004: 4P* -14.373809197 Ry :4P 004: 4P -13.116046030 Ry :4DD004: 4D* -6.567627081 Ry :4D 004: 4D -6.349511813 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847548 0.000000 14883.124038 14888.971586 :RTO002: 2 39.255067 0.000000 34991.572790 35030.827857 :RTO003: 3 15.200751 0.000000 304.050012 319.250763 :RTO004: 4 321.193418 0.000000 350518.815533 350840.008951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212447 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233983 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000823 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001320 :DIS : CHARGE DISTANCE ( 0.0027781 for atom 1 spin 1) 0.0009580 :BIG check (qbig,qrms,qtot) 0.926D-03 0.103D-02 0.958D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10784 DISTAN 0.181D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.111D-01 % :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.247D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9986 Expected 0.0014 Next 0.0023 All 0.9993 :INFO : Bounds 0.100D+00 0.200D+00 0.433D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.999 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.231D-02 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.795D-03 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.352D-02 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.716 0.000 0.000 157.716 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.403 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.716 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.716000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.403000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55213E+00 :EFG001: EFG = 0.86821 *10**21 V / m**2 V20 TOT/SRF= 0.75189 -0.03475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 -0.43410 0.00000 0.00000 -0.43410 0.00000 0.00000 0.00000 0.86821 0.00000 0.00000 0.86821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.89317 *10**21 V / m**2 V20 TOT/SRF= -1.63953 -0.02155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.94658 0.00000 0.00000 0.94658 0.00000 0.00000 0.00000 0.94658 0.00000 0.00000 0.94658 0.00000 0.00000 0.00000 -1.89317 0.00000 0.00000 -1.89317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63899E+00 :EFG003: EFG = 1.08491 *10**21 V / m**2 V20 TOT/SRF= 0.93956 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54245 0.00000 0.00000 -0.54245 0.00000 0.00000 0.00000 -0.54245 0.00000 0.00000 -0.54245 0.00000 0.00000 0.00000 1.08491 0.00000 0.00000 1.08491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89754E-01 :EFG004: EFG = 3.44780 *10**21 V / m**2 V20 TOT/SRF= 2.98588 0.01199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.72390 0.00000 0.00000 -1.72390 0.00000 0.00000 0.00000 -1.72390 0.00000 0.00000 -1.72390 0.00000 0.00000 0.00000 3.44780 0.00000 0.00000 3.44780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.821 0.000 0.000 743.821 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.987 0.000 0.000 883.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3577785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653995E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653995E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215723E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215723E-02 :DEN : DENSITY INTEGRALS = -19163.429040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19801 -0.28902 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63628 0.19801 -0.83429 v5,v5c,v5x -1.04962 -0.28902 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452994 -3.3452994 -3.3411935 -3.3411935 -3.3356410 :EIG00006: -3.3347689 -1.9696985 -1.9694563 -1.9688966 -1.9688966 :EIG00011: -1.9688396 -1.9688396 -1.9687105 -1.9686906 -1.9678644 :EIG00016: -1.9678190 -1.7315354 -1.7148645 -0.7944384 -0.6963522 :EIG00021: -0.5453370 -0.5453370 -0.5188768 -0.5102736 -0.5102736 :EIG00026: -0.4258159 -0.2544424 -0.1731436 0.2468571 0.2828746 :EIG00031: 0.2859767 0.3038044 0.3038044 0.3384344 0.3384344 :EIG00036: 0.3437789 0.3942333 0.4137504 0.4137504 0.4137848 :EIG00041: 0.4137848 0.4916424 0.5297629 0.5303742 0.5571171 :EIG00046: 0.5571171 0.5722062 0.6798675 0.7547197 0.7547197 :EIG00051: 0.7581866 0.7832967 0.8344442 0.8353426 0.8364957 :EIG00056: 0.8479574 0.8479574 0.8569637 0.8569637 0.8587720 :EIG00061: 0.8621525 0.8667153 0.8667153 0.8740657 0.8826078 :EIG00066: 0.8826078 0.9000147 0.9361613 0.9630767 0.9930505 :EIG00071: 1.0104981 1.0598879 1.0798417 1.0869774 1.0869774 :EIG00076: 1.1076536 1.1076536 1.1828996 1.2507396 1.2507396 :EIG00081: 1.2674449 1.3575184 1.4378015 1.4616820 1.4616820 :EIG00086: 1.5269283 1.5310044 1.5704282 1.5766351 1.5766351 :EIG00091: 1.6786080 1.6786080 1.6927973 1.7609283 1.8688975 :EIG00096: 1.9085740 1.9085740 1.9481520 1.9674392 1.9674392 :EIG00101: 1.9686035 1.9910395 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370189 0.421816 2.00000000 :BAN00039: 39 0.378603 0.441024 2.00000000 :BAN00040: 40 0.401276 0.442772 2.00000000 :BAN00041: 41 0.413773 0.459999 2.00000000 :BAN00042: 42 0.442040 0.496073 2.00000000 :BAN00043: 43 0.452317 0.529765 2.00000000 :BAN00044: 44 0.460518 0.547749 1.98169938 :BAN00045: 45 0.496090 0.558620 1.93278523 :BAN00046: 46 0.498070 0.558620 1.90572214 :BAN00047: 47 0.515964 0.658406 0.09570328 :BAN00048: 48 0.519423 0.681915 0.08408997 :BAN00049: 49 0.595189 0.754720 0.00000000 :BAN00050: 50 0.595646 0.754720 0.00000000 :BAN00051: 51 0.744194 0.835265 0.00000000 :BAN00052: 52 0.783297 0.836510 0.00000000 :BAN00053: 53 0.822110 0.841895 0.00000000 Energy to separate low and high energystates: 0.16821 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4219 6.1991 0.0261 2.1175 4.3044 0.0000 1.3079 1.2902 1.1570 2.4440 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0720 -0.2231 0.0061 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3811 0.3599 0.3961 6.1271 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.909657 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1939 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.1960 0.0127 -0.3733 9.9609 -1.9687 0.0003 -1.6842 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0800 0.3903 1.5868 0.3953 0.0572 0.4682 0.0100 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.909713 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421246 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6982 0.1706 -0.5866 0.0298 -0.6598 0.0089 -0.6942 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208354 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498876 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7072 4.7716 -0.5230 0.0198 -0.5699 0.0061 -0.5944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3355 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.383041 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838735499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241585990 Ry :2S 001: 2S -59.165069726 Ry :2PP001: 2P* -50.867363359 Ry :2P 001: 2P -49.949933613 Ry :3S 001: 3S -5.834196723 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.127 0.000 0.000 -586.127 :1S 002: 1S -860.073807344 Ry :2S 002: 2S -108.206070620 Ry :2PP002: 2P* -96.562645704 Ry :2P 002: 2P -93.875358696 Ry :3S 002: 3S -12.962893579 Ry :3PP002: 3P* -9.051850822 Ry :3P 002: 3P -8.682799205 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545465964 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.585 0.000 0.000 -762.585 :1S 004: 1S -2844.675803881 Ry :2S 004: 2S -451.659968788 Ry :2PP004: 2P* -425.874277738 Ry :2P 004: 2P -395.508924608 Ry :3S 004: 3S -95.664761054 Ry :3PP004: 3P* -84.798804609 Ry :3P 004: 3P -78.880315733 Ry :3DD004: 3D* -59.858486812 Ry :3D 004: 3D -58.592327005 Ry :4S 004: 4S -18.370620294 Ry :4PP004: 4P* -14.373810517 Ry :4P 004: 4P -13.116047347 Ry :4DD004: 4D* -6.567628390 Ry :4D 004: 4D -6.349513120 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.847530 0.000000 14883.124084 14888.971615 :RTO002: 2 39.255077 0.000000 34991.572788 35030.827865 :RTO003: 3 15.200751 0.000000 304.050012 319.250763 :RTO004: 4 321.193431 0.000000 350518.815541 350840.008971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212456 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8241142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027654 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000817 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001310 :DIS : CHARGE DISTANCE ( 0.0027654 for atom 1 spin 1) 0.0009534 :BIG check (qbig,qrms,qtot) 0.922D-03 0.102D-02 0.953D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10784 DISTAN 0.180D-02 % :CHARG: CLM CHARGE TOTAL 7.36668 DISTAN 0.110D-01 % :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.511D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.326D+01 :INFO : Block 5 0.274D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9956 Expected 0.0023 Next 0.0600 All 0.9957 :INFO : Bounds 0.101D+00 0.200D+00 0.167D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 0.996 PRED 0.002 NEXT 0.060 :INFO : DMIXM and Projections 0.101D+00 0.600D-01 :DIRP : |BROYD|= 0.689D-02 |PRATT|= 0.822D-03 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.257D-01 |PRATT|= 0.352D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467143 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235016 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213723 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.694 0.000 0.000 157.694 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 157.694 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 157.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.87830 *10**21 V / m**2 V20 TOT/SRF= 0.76063 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43915 0.00000 0.00000 -0.43915 0.00000 0.00000 0.00000 -0.43915 0.00000 0.00000 -0.43915 0.00000 0.00000 0.00000 0.87830 0.00000 0.00000 0.87830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93963 *10**21 V / m**2 V20 TOT/SRF= -1.67977 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96982 0.00000 0.00000 0.96982 0.00000 0.00000 0.00000 0.96982 0.00000 0.00000 0.96982 0.00000 0.00000 0.00000 -1.93963 0.00000 0.00000 -1.93963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.08023 *10**21 V / m**2 V20 TOT/SRF= 0.93551 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 1.08023 0.00000 0.00000 1.08023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89545E-01 :EFG004: EFG = 3.37645 *10**21 V / m**2 V20 TOT/SRF= 2.92409 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68822 0.00000 0.00000 -1.68822 0.00000 0.00000 0.00000 -1.68822 0.00000 0.00000 -1.68822 0.00000 0.00000 0.00000 3.37645 0.00000 0.00000 3.37645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.129 0.000 0.000 739.129 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.929 0.000 0.000 882.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589467E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653483E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216197E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216197E-02 :DEN : DENSITY INTEGRALS = -19163.378871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28860 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19780 -0.83429 v5,v5c,v5x -1.04914 -0.28860 -0.76054 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454114 -3.3454114 -3.3413078 -3.3413078 -3.3356783 :EIG00006: -3.3348066 -1.9698806 -1.9696385 -1.9690627 -1.9690627 :EIG00011: -1.9690057 -1.9690057 -1.9688939 -1.9688740 -1.9680260 :EIG00016: -1.9679806 -1.7317498 -1.7150777 -0.7946503 -0.6965810 :EIG00021: -0.5455679 -0.5455679 -0.5190400 -0.5105043 -0.5105043 :EIG00026: -0.4259741 -0.2543322 -0.1731293 0.2467222 0.2829286 :EIG00031: 0.2857413 0.3035953 0.3035953 0.3384874 0.3384874 :EIG00036: 0.3438151 0.3943074 0.4135591 0.4135591 0.4138753 :EIG00041: 0.4138753 0.4916659 0.5297734 0.5303400 0.5571943 :EIG00046: 0.5571943 0.5721449 0.6798005 0.7546437 0.7546437 :EIG00051: 0.7580368 0.7831281 0.8342098 0.8353799 0.8365019 :EIG00056: 0.8477192 0.8477192 0.8567609 0.8567609 0.8585438 :EIG00061: 0.8620041 0.8665120 0.8665120 0.8738541 0.8823684 :EIG00066: 0.8823684 0.8997837 0.9360165 0.9628967 0.9929371 :EIG00071: 1.0102642 1.0599154 1.0797238 1.0869573 1.0869573 :EIG00076: 1.1075717 1.1075717 1.1827872 1.2506574 1.2506574 :EIG00081: 1.2673601 1.3575266 1.4377763 1.4616404 1.4616404 :EIG00086: 1.5269872 1.5308815 1.5705343 1.5767055 1.5767055 :EIG00091: 1.6784620 1.6784620 1.6930245 1.7608725 1.8689403 :EIG00096: 1.9086150 1.9086150 1.9480237 1.9673755 1.9673755 :EIG00101: 1.9685459 1.9909265 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370193 0.421639 2.00000000 :BAN00039: 39 0.378677 0.441064 2.00000000 :BAN00040: 40 0.401087 0.442899 2.00000000 :BAN00041: 41 0.413580 0.460052 2.00000000 :BAN00042: 42 0.442154 0.496097 2.00000000 :BAN00043: 43 0.452308 0.529776 2.00000000 :BAN00044: 44 0.460493 0.547703 1.98178577 :BAN00045: 45 0.496134 0.558699 1.93261548 :BAN00046: 46 0.498093 0.558699 1.90577134 :BAN00047: 47 0.515985 0.658354 0.09572176 :BAN00048: 48 0.519449 0.681855 0.08410565 :BAN00049: 49 0.595158 0.754644 0.00000000 :BAN00050: 50 0.595616 0.754644 0.00000000 :BAN00051: 51 0.744104 0.835054 0.00000000 :BAN00052: 52 0.783128 0.836276 0.00000000 :BAN00053: 53 0.821916 0.841668 0.00000000 Energy to separate low and high energystates: 0.16831 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04171 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3078 1.2903 1.1575 2.4436 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.938702 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5872 0.3953 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.910329 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421340 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209119 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3278 0.3642 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370050 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848366277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8092608607 = 26.2219455418 sum_i Sigma_oo(i)*n(i)/2= 82.1830490185 *n/2= 82.1850449963 :EORB -0.64322846027 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242183981 Ry :2S 001: 2S -59.165668256 Ry :2PP001: 2P* -50.867970285 Ry :2P 001: 2P -49.950539625 Ry :3S 001: 3S -5.834321624 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.395 0.000 0.000 -584.395 :1S 002: 1S -860.073991661 Ry :2S 002: 2S -108.206230412 Ry :2PP002: 2P* -96.562807455 Ry :2P 002: 2P -93.875520182 Ry :3S 002: 3S -12.963073833 Ry :3PP002: 3P* -9.052030584 Ry :3P 002: 3P -8.682979170 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545677359 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.637 0.000 0.000 -761.637 :1S 004: 1S -2844.676030337 Ry :2S 004: 2S -451.660196199 Ry :2PP004: 2P* -425.874504948 Ry :2P 004: 2P -395.509151886 Ry :3S 004: 3S -95.664989455 Ry :3PP004: 3P* -84.799032972 Ry :3P 004: 3P -78.880544099 Ry :3DD004: 3D* -59.858715118 Ry :3D 004: 3D -58.592555318 Ry :4S 004: 4S -18.370845657 Ry :4PP004: 4P* -14.374035546 Ry :4P 004: 4P -13.116271983 Ry :4DD004: 4D* -6.567852112 Ry :4D 004: 4D -6.349736703 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844247 0.000000 14883.133993 14888.978240 :RTO002: 2 39.257687 0.000000 34991.573526 35030.831214 :RTO003: 3 15.200732 0.000000 304.050001 319.250734 :RTO004: 4 321.195337 0.000000 350518.820874 350840.016211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235142 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213398 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467143 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235016 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213723 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000344 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0002283 for atom 1 spin 1) 0.0000793 :BIG check (qbig,qrms,qtot) 0.761D-04 0.831D-04 0.793D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10797 DISTAN 0.244D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.812D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.265D+01 :INFO : Block 5 0.263D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.1087 Expected 0.0600 Next 0.9585 All 0.0779 :INFO : Bounds 0.200D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 0.109 PRED 0.060 NEXT 0.959 :INFO : DMIXM and Projections 0.104D+00 0.959D+00 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.110D-03 ANGLE= 50.4 DEGREES :DIRB : |BROYD|= 0.594D-03 |PRATT|= 0.284D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213696 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444926 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.734 0.000 0.000 154.734 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.292 0.000 0.000 121.292 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.734 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.292 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.292000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55269E+00 :EFG001: EFG = 0.87869 *10**21 V / m**2 V20 TOT/SRF= 0.76096 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43934 0.00000 0.00000 -0.43934 0.00000 0.00000 0.00000 -0.43934 0.00000 0.00000 -0.43934 0.00000 0.00000 0.00000 0.87869 0.00000 0.00000 0.87869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94104 *10**21 V / m**2 V20 TOT/SRF= -1.68099 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97052 0.00000 0.00000 0.97052 0.00000 0.00000 0.00000 0.97052 0.00000 0.00000 0.97052 0.00000 0.00000 0.00000 -1.94104 0.00000 0.00000 -1.94104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08006 0.00000 0.00000 1.08006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89554E-01 :EFG004: EFG = 3.37565 *10**21 V / m**2 V20 TOT/SRF= 2.92340 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68782 0.00000 0.00000 -1.68782 0.00000 0.00000 0.00000 -1.68782 0.00000 0.00000 -1.68782 0.00000 0.00000 0.00000 3.37565 0.00000 0.00000 3.37565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.645 0.000 0.000 739.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.901 0.000 0.000 882.901 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589673E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653508E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653508E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :DEN : DENSITY INTEGRALS = -19163.376830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28863 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83429 v5,v5c,v5x -1.04916 -0.28863 -0.76054 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454599 -3.3454599 -3.3413564 -3.3413564 -3.3357255 :EIG00006: -3.3348538 -1.9698931 -1.9696509 -1.9690742 -1.9690742 :EIG00011: -1.9690173 -1.9690173 -1.9689063 -1.9688864 -1.9680373 :EIG00016: -1.9679918 -1.7317402 -1.7150681 -0.7946414 -0.6965722 :EIG00021: -0.5455584 -0.5455584 -0.5190311 -0.5104949 -0.5104949 :EIG00026: -0.4259665 -0.2543406 -0.1731373 0.2467234 0.2829166 :EIG00031: 0.2857500 0.3036034 0.3036034 0.3384661 0.3384661 :EIG00036: 0.3438005 0.3942697 0.4135629 0.4135629 0.4138562 :EIG00041: 0.4138562 0.4916308 0.5297305 0.5303129 0.5571643 :EIG00046: 0.5571643 0.5720997 0.6797986 0.7546253 0.7546253 :EIG00051: 0.7580349 0.7831335 0.8342207 0.8353596 0.8365008 :EIG00056: 0.8477294 0.8477294 0.8567705 0.8567705 0.8585537 :EIG00061: 0.8620113 0.8665218 0.8665218 0.8738636 0.8823783 :EIG00066: 0.8823783 0.8997920 0.9360206 0.9629033 0.9929401 :EIG00071: 1.0102733 1.0599091 1.0797270 1.0869568 1.0869568 :EIG00076: 1.1075750 1.1075750 1.1827889 1.2506572 1.2506572 :EIG00081: 1.2673607 1.3575241 1.4377727 1.4616403 1.4616403 :EIG00086: 1.5269736 1.5308867 1.5705291 1.5766996 1.5766996 :EIG00091: 1.6784647 1.6784647 1.6930155 1.7608693 1.8689391 :EIG00096: 1.9086126 1.9086126 1.9480252 1.9673745 1.9673745 :EIG00101: 1.9685483 1.9909259 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370179 0.421645 2.00000000 :BAN00039: 39 0.378653 0.441033 2.00000000 :BAN00040: 40 0.401093 0.442868 2.00000000 :BAN00041: 41 0.413584 0.460014 2.00000000 :BAN00042: 42 0.442123 0.496061 2.00000000 :BAN00043: 43 0.452283 0.529733 2.00000000 :BAN00044: 44 0.460486 0.547680 1.98177955 :BAN00045: 45 0.496093 0.558670 1.93263683 :BAN00046: 46 0.498057 0.558670 1.90576723 :BAN00047: 47 0.515956 0.658335 0.09571647 :BAN00048: 48 0.519414 0.681850 0.08408667 :BAN00049: 49 0.595118 0.754625 0.00000000 :BAN00050: 50 0.595576 0.754625 0.00000000 :BAN00051: 51 0.744087 0.835063 0.00000000 :BAN00052: 52 0.783134 0.836287 0.00000000 :BAN00053: 53 0.821922 0.841678 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047761 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1997 0.0261 2.1175 4.3042 0.0000 1.3107 1.2902 1.1578 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3026 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1277 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.895464 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5872 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.880865 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209375 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499005 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371714 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.848519852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242240625 Ry :2S 001: 2S -59.165732050 Ry :2PP001: 2P* -50.868033467 Ry :2P 001: 2P -49.950602857 Ry :3S 001: 3S -5.834371412 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.711 0.000 0.000 -584.711 :1S 002: 1S -860.074011098 Ry :2S 002: 2S -108.206246957 Ry :2PP002: 2P* -96.562824471 Ry :2P 002: 2P -93.875537135 Ry :3S 002: 3S -12.963086045 Ry :3PP002: 3P* -9.052042764 Ry :3P 002: 3P -8.682991279 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545672259 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.629 0.000 0.000 -761.629 :1S 004: 1S -2844.676017733 Ry :2S 004: 2S -451.660183915 Ry :2PP004: 2P* -425.874492598 Ry :2P 004: 2P -395.509139560 Ry :3S 004: 3S -95.664977757 Ry :3PP004: 3P* -84.799021243 Ry :3P 004: 3P -78.880532402 Ry :3DD004: 3D* -59.858703339 Ry :3D 004: 3D -58.592543550 Ry :4S 004: 4S -18.370834737 Ry :4PP004: 4P* -14.374024657 Ry :4P 004: 4P -13.116261139 Ry :4DD004: 4D* -6.567841358 Ry :4D 004: 4D -6.349725965 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844843 0.000000 14883.134254 14888.979097 :RTO002: 2 39.259810 0.000000 34991.573618 35030.833428 :RTO003: 3 15.200741 0.000000 304.050005 319.250746 :RTO004: 4 321.195601 0.000000 350518.820334 350840.015934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213108 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213696 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965434 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000509 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000378 :DIS : CHARGE DISTANCE ( 0.0005889 for atom 1 spin 1) 0.0001964 :BIG check (qbig,qrms,qtot) 0.196D-03 0.213D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10809 DISTAN 0.472D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.335D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.255D+01 :INFO : Block 5 0.265D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 3.2257 Expected 0.9585 Next 0.1798 All 3.8767 :INFO : Bounds 0.522D-01 0.200D+00 0.556D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.010 RED 3.226 PRED 0.959 NEXT 0.180 :INFO : DMIXM and Projections 0.522D-01 0.180D+00 :DIRP : |BROYD|= 0.280D-03 |PRATT|= 0.107D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.551D-03 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213692 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.934 0.000 0.000 154.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.272 0.000 0.000 121.272 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.272 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.272000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.87769 *10**21 V / m**2 V20 TOT/SRF= 0.76010 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43884 0.00000 0.00000 -0.43884 0.00000 0.00000 0.00000 -0.43884 0.00000 0.00000 -0.43884 0.00000 0.00000 0.00000 0.87769 0.00000 0.00000 0.87769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93869 *10**21 V / m**2 V20 TOT/SRF= -1.67896 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96935 0.00000 0.00000 0.96935 0.00000 0.00000 0.00000 0.96935 0.00000 0.00000 0.96935 0.00000 0.00000 0.00000 -1.93869 0.00000 0.00000 -1.93869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08028 *10**21 V / m**2 V20 TOT/SRF= 0.93555 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 1.08028 0.00000 0.00000 1.08028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89555E-01 :EFG004: EFG = 3.37843 *10**21 V / m**2 V20 TOT/SRF= 2.92581 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68922 0.00000 0.00000 -1.68922 0.00000 0.00000 0.00000 -1.68922 0.00000 0.00000 -1.68922 0.00000 0.00000 0.00000 3.37843 0.00000 0.00000 3.37843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.553 0.000 0.000 739.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.007 0.000 0.000 883.007 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589191E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653518E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653518E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216183E-02 :DEN : DENSITY INTEGRALS = -19163.379474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28862 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83429 v5,v5c,v5x -1.04916 -0.28862 -0.76054 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454297 -3.3454297 -3.3413262 -3.3413262 -3.3356966 :EIG00006: -3.3348249 -1.9698808 -1.9696386 -1.9690628 -1.9690628 :EIG00011: -1.9690059 -1.9690059 -1.9688940 -1.9688741 -1.9680262 :EIG00016: -1.9679807 -1.7317391 -1.7150671 -0.7946407 -0.6965713 :EIG00021: -0.5455568 -0.5455568 -0.5190312 -0.5104932 -0.5104932 :EIG00026: -0.4259663 -0.2543390 -0.1731329 0.2467264 0.2829223 :EIG00031: 0.2857515 0.3036045 0.3036045 0.3384766 0.3384766 :EIG00036: 0.3438073 0.3942881 0.4135657 0.4135657 0.4138644 :EIG00041: 0.4138644 0.4916505 0.5297536 0.5303299 0.5571791 :EIG00046: 0.5571791 0.5721262 0.6798019 0.7546383 0.7546383 :EIG00051: 0.7580409 0.7831357 0.8342215 0.8353698 0.8365015 :EIG00056: 0.8477308 0.8477308 0.8567712 0.8567712 0.8585550 :EIG00061: 0.8620118 0.8665224 0.8665224 0.8738646 0.8823799 :EIG00066: 0.8823799 0.8997945 0.9360226 0.9629051 0.9929419 :EIG00071: 1.0102754 1.0599118 1.0797289 1.0869578 1.0869578 :EIG00076: 1.1075756 1.1075756 1.1827915 1.2506599 1.2506599 :EIG00081: 1.2673629 1.3575255 1.4377760 1.4616419 1.4616419 :EIG00086: 1.5269796 1.5308879 1.5705292 1.5767010 1.5767010 :EIG00091: 1.6784676 1.6784676 1.6930141 1.7608731 1.8689387 :EIG00096: 1.9086130 1.9086130 1.9480286 1.9673774 1.9673774 :EIG00101: 1.9685489 1.9909296 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370187 0.421647 2.00000000 :BAN00039: 39 0.378664 0.441050 2.00000000 :BAN00040: 40 0.401095 0.442882 2.00000000 :BAN00041: 41 0.413587 0.460033 2.00000000 :BAN00042: 42 0.442137 0.496081 2.00000000 :BAN00043: 43 0.452298 0.529756 2.00000000 :BAN00044: 44 0.460491 0.547695 1.98178008 :BAN00045: 45 0.496114 0.558684 1.93263127 :BAN00046: 46 0.498076 0.558684 1.90576876 :BAN00047: 47 0.515971 0.658347 0.09572091 :BAN00048: 48 0.519433 0.681855 0.08409898 :BAN00049: 49 0.595141 0.754638 0.00000000 :BAN00050: 50 0.595599 0.754638 0.00000000 :BAN00051: 51 0.744100 0.835064 0.00000000 :BAN00052: 52 0.783136 0.836288 0.00000000 :BAN00053: 53 0.821925 0.841680 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04170 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1995 0.0261 2.1175 4.3042 0.0000 1.3107 1.2902 1.1578 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1276 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.895450 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5873 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.881634 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209293 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499020 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372019 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847562539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242186751 Ry :2S 001: 2S -59.165676203 Ry :2PP001: 2P* -50.867977436 Ry :2P 001: 2P -49.950546851 Ry :3S 001: 3S -5.834339543 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.620 0.000 0.000 -584.620 :1S 002: 1S -860.073996656 Ry :2S 002: 2S -108.206234284 Ry :2PP002: 2P* -96.562811582 Ry :2P 002: 2P -93.875524275 Ry :3S 002: 3S -12.963073958 Ry :3PP002: 3P* -9.052030703 Ry :3P 002: 3P -8.682979231 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545671200 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.715 0.000 0.000 -761.715 :1S 004: 1S -2844.676018037 Ry :2S 004: 2S -451.660184050 Ry :2PP004: 2P* -425.874492767 Ry :2P 004: 2P -395.509139717 Ry :3S 004: 3S -95.664977598 Ry :3PP004: 3P* -84.799021099 Ry :3P 004: 3P -78.880532243 Ry :3DD004: 3D* -59.858703220 Ry :3D 004: 3D -58.592543426 Ry :4S 004: 4S -18.370834237 Ry :4PP004: 4P* -14.374024147 Ry :4P 004: 4P -13.116260612 Ry :4DD004: 4D* -6.567840799 Ry :4D 004: 4D -6.349725401 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844905 0.000000 14883.133752 14888.978657 :RTO002: 2 39.259652 0.000000 34991.573565 35030.833217 :RTO003: 3 15.200744 0.000000 304.050004 319.250748 :RTO004: 4 321.195704 0.000000 350518.820342 350840.016046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213190 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235161 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213692 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000447 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0003766 for atom 1 spin 1) 0.0001383 :BIG check (qbig,qrms,qtot) 0.126D-03 0.140D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10805 DISTAN 0.436D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.281D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.245D+01 :INFO : Block 5 0.268D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.8818 Expected 0.1798 Next 0.1683 All 0.8406 :INFO : Bounds 0.621D-01 0.200D+00 0.594D+00 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 0.882 PRED 0.180 NEXT 0.168 :INFO : DMIXM and Projections 0.621D-01 0.168D+00 :DIRP : |BROYD|= 0.437D-04 |PRATT|= 0.119D-03 ANGLE= 109.4 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.551D-03 ANGLE= 148.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213680 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.933 0.000 0.000 154.933 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.292 0.000 0.000 121.292 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.933 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.292 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.933000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.292000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55267E+00 :EFG001: EFG = 0.87827 *10**21 V / m**2 V20 TOT/SRF= 0.76061 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43914 0.00000 0.00000 -0.43914 0.00000 0.00000 0.00000 -0.43914 0.00000 0.00000 -0.43914 0.00000 0.00000 0.00000 0.87827 0.00000 0.00000 0.87827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93915 *10**21 V / m**2 V20 TOT/SRF= -1.67935 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96957 0.00000 0.00000 0.96957 0.00000 0.00000 0.00000 0.96957 0.00000 0.00000 0.96957 0.00000 0.00000 0.00000 -1.93915 0.00000 0.00000 -1.93915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08026 *10**21 V / m**2 V20 TOT/SRF= 0.93553 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54013 0.00000 0.00000 -0.54013 0.00000 0.00000 0.00000 -0.54013 0.00000 0.00000 -0.54013 0.00000 0.00000 0.00000 1.08026 0.00000 0.00000 1.08026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89558E-01 :EFG004: EFG = 3.37851 *10**21 V / m**2 V20 TOT/SRF= 2.92587 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68925 0.00000 0.00000 -1.68925 0.00000 0.00000 0.00000 -1.68925 0.00000 0.00000 -1.68925 0.00000 0.00000 0.00000 3.37851 0.00000 0.00000 3.37851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.701 0.000 0.000 739.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.021 0.000 0.000 883.021 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653526E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653526E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216183E-02 :DEN : DENSITY INTEGRALS = -19163.379225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28863 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83429 v5,v5c,v5x -1.04917 -0.28863 -0.76054 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454377 -3.3454377 -3.3413342 -3.3413342 -3.3357066 :EIG00006: -3.3348349 -1.9698843 -1.9696421 -1.9690661 -1.9690661 :EIG00011: -1.9690092 -1.9690092 -1.9688975 -1.9688776 -1.9680294 :EIG00016: -1.9679839 -1.7317362 -1.7150641 -0.7946383 -0.6965691 :EIG00021: -0.5455539 -0.5455539 -0.5190286 -0.5104903 -0.5104903 :EIG00026: -0.4259642 -0.2543414 -0.1731350 0.2467272 0.2829195 :EIG00031: 0.2857540 0.3036067 0.3036067 0.3384721 0.3384721 :EIG00036: 0.3438046 0.3942813 0.4135669 0.4135669 0.4138601 :EIG00041: 0.4138601 0.4916430 0.5297462 0.5303243 0.5571730 :EIG00046: 0.5571730 0.5721188 0.6798018 0.7546348 0.7546348 :EIG00051: 0.7580410 0.7831375 0.8342248 0.8353661 0.8365012 :EIG00056: 0.8477340 0.8477340 0.8567742 0.8567742 0.8585581 :EIG00061: 0.8620141 0.8665253 0.8665253 0.8738675 0.8823830 :EIG00066: 0.8823830 0.8997972 0.9360241 0.9629072 0.9929429 :EIG00071: 1.0102782 1.0599105 1.0797299 1.0869579 1.0869579 :EIG00076: 1.1075766 1.1075766 1.1827922 1.2506601 1.2506601 :EIG00081: 1.2673632 1.3575251 1.4377753 1.4616421 1.4616421 :EIG00086: 1.5269769 1.5308895 1.5705277 1.5766997 1.5766997 :EIG00091: 1.6784687 1.6784687 1.6930114 1.7608726 1.8689382 :EIG00096: 1.9086125 1.9086125 1.9480294 1.9673774 1.9673774 :EIG00101: 1.9685497 1.9909301 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370184 0.421649 2.00000000 :BAN00039: 39 0.378659 0.441043 2.00000000 :BAN00040: 40 0.401096 0.442875 2.00000000 :BAN00041: 41 0.413588 0.460026 2.00000000 :BAN00042: 42 0.442131 0.496073 2.00000000 :BAN00043: 43 0.452293 0.529749 2.00000000 :BAN00044: 44 0.460489 0.547690 1.98177993 :BAN00045: 45 0.496107 0.558678 1.93263658 :BAN00046: 46 0.498070 0.558678 1.90577034 :BAN00047: 47 0.515966 0.658344 0.09571902 :BAN00048: 48 0.519427 0.681854 0.08409412 :BAN00049: 49 0.595134 0.754635 0.00000000 :BAN00050: 50 0.595592 0.754635 0.00000000 :BAN00051: 51 0.744096 0.835067 0.00000000 :BAN00052: 52 0.783138 0.836291 0.00000000 :BAN00053: 53 0.821927 0.841683 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04169 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1996 0.0261 2.1175 4.3042 0.0000 1.3107 1.2902 1.1578 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1276 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.894620 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5873 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.881363 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421317 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209306 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372098 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847790322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242193070 Ry :2S 001: 2S -59.165684954 Ry :2PP001: 2P* -50.867985897 Ry :2P 001: 2P -49.950555337 Ry :3S 001: 3S -5.834348388 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.708 0.000 0.000 -584.708 :1S 002: 1S -860.074002501 Ry :2S 002: 2S -108.206239281 Ry :2PP002: 2P* -96.562816725 Ry :2P 002: 2P -93.875529398 Ry :3S 002: 3S -12.963077425 Ry :3PP002: 3P* -9.052034158 Ry :3P 002: 3P -8.682982660 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545670323 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.731 0.000 0.000 -761.731 :1S 004: 1S -2844.676014277 Ry :2S 004: 2S -451.660180368 Ry :2PP004: 2P* -425.874489070 Ry :2P 004: 2P -395.509136025 Ry :3S 004: 3S -95.664974062 Ry :3PP004: 3P* -84.799017556 Ry :3P 004: 3P -78.880528708 Ry :3DD004: 3D* -59.858699665 Ry :3D 004: 3D -58.592539873 Ry :4S 004: 4S -18.370830913 Ry :4PP004: 4P* -14.374020832 Ry :4P 004: 4P -13.116257310 Ry :4DD004: 4D* -6.567837524 Ry :4D 004: 4D -6.349722130 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844929 0.000000 14883.133746 14888.978675 :RTO002: 2 39.259692 0.000000 34991.573595 35030.833287 :RTO003: 3 15.200748 0.000000 304.050006 319.250753 :RTO004: 4 321.195628 0.000000 350518.820169 350840.015797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236084 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213175 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213680 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004118 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0004118 for atom 1 spin 1) 0.0001466 :BIG check (qbig,qrms,qtot) 0.137D-03 0.151D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10808 DISTAN 0.438D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.511D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.237D+01 :INFO : Block 5 0.270D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0202 Expected 0.1683 Next 0.1096 All 1.0354 :INFO : Bounds 0.599D-01 0.200D+00 0.913D+00 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.038 RED 1.020 PRED 0.168 NEXT 0.110 :INFO : DMIXM and Projections 0.599D-01 0.110D+00 :DIRP : |BROYD|= 0.540D-03 |PRATT|= 0.115D-03 ANGLE= 122.1 DEGREES :DIRB : |BROYD|= 0.215D-02 |PRATT|= 0.551D-03 ANGLE= 148.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213558 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.993 0.000 0.000 154.993 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.290 0.000 0.000 121.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.993 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.290000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.88505 *10**21 V / m**2 V20 TOT/SRF= 0.76648 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44253 0.00000 0.00000 -0.44253 0.00000 0.00000 0.00000 -0.44253 0.00000 0.00000 -0.44253 0.00000 0.00000 0.00000 0.88505 0.00000 0.00000 0.88505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94508 *10**21 V / m**2 V20 TOT/SRF= -1.68449 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97254 0.00000 0.00000 0.97254 0.00000 0.00000 0.00000 0.97254 0.00000 0.00000 0.97254 0.00000 0.00000 0.00000 -1.94508 0.00000 0.00000 -1.94508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08003 *10**21 V / m**2 V20 TOT/SRF= 0.93534 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54002 0.00000 0.00000 -0.54002 0.00000 0.00000 0.00000 -0.54002 0.00000 0.00000 -0.54002 0.00000 0.00000 0.00000 1.08003 0.00000 0.00000 1.08003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89563E-01 :EFG004: EFG = 3.37799 *10**21 V / m**2 V20 TOT/SRF= 2.92542 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68899 0.00000 0.00000 -1.68899 0.00000 0.00000 0.00000 -1.68899 0.00000 0.00000 -1.68899 0.00000 0.00000 0.00000 3.37799 0.00000 0.00000 3.37799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.519 0.000 0.000 740.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.472 0.000 0.000 883.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653600E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653600E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216182E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216182E-02 :DEN : DENSITY INTEGRALS = -19163.377434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04918 -0.28865 -0.76053 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454410 -3.3454410 -3.3413375 -3.3413375 -3.3357325 :EIG00006: -3.3348608 -1.9699160 -1.9696738 -1.9690958 -1.9690958 :EIG00011: -1.9690389 -1.9690389 -1.9689292 -1.9689093 -1.9680583 :EIG00016: -1.9680129 -1.7317316 -1.7150593 -0.7946406 -0.6965752 :EIG00021: -0.5455499 -0.5455499 -0.5190238 -0.5104859 -0.5104859 :EIG00026: -0.4259633 -0.2543480 -0.1731432 0.2467256 0.2829150 :EIG00031: 0.2857509 0.3036037 0.3036037 0.3384636 0.3384636 :EIG00036: 0.3438038 0.3942810 0.4135612 0.4135612 0.4138522 :EIG00041: 0.4138522 0.4916254 0.5297460 0.5303113 0.5571646 :EIG00046: 0.5571646 0.5721177 0.6798022 0.7546270 0.7546270 :EIG00051: 0.7580400 0.7831396 0.8342290 0.8353652 0.8365007 :EIG00056: 0.8477388 0.8477388 0.8567791 0.8567791 0.8585633 :EIG00061: 0.8620191 0.8665304 0.8665304 0.8738718 0.8823873 :EIG00066: 0.8823873 0.8998017 0.9360254 0.9629099 0.9929422 :EIG00071: 1.0102824 1.0599084 1.0797299 1.0869592 1.0869592 :EIG00076: 1.1075775 1.1075775 1.1827912 1.2506591 1.2506591 :EIG00081: 1.2673610 1.3575262 1.4377742 1.4616437 1.4616437 :EIG00086: 1.5269757 1.5308937 1.5705266 1.5767020 1.5767020 :EIG00091: 1.6784684 1.6784684 1.6930103 1.7608719 1.8689385 :EIG00096: 1.9086148 1.9086148 1.9480297 1.9673767 1.9673767 :EIG00101: 1.9685521 1.9909318 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370179 0.421644 2.00000000 :BAN00039: 39 0.378652 0.441033 2.00000000 :BAN00040: 40 0.401092 0.442868 2.00000000 :BAN00041: 41 0.413583 0.460022 2.00000000 :BAN00042: 42 0.442125 0.496055 2.00000000 :BAN00043: 43 0.452286 0.529748 2.00000000 :BAN00044: 44 0.460486 0.547678 1.98179193 :BAN00045: 45 0.496103 0.558670 1.93264316 :BAN00046: 46 0.498062 0.558670 1.90579006 :BAN00047: 47 0.515966 0.658338 0.09570377 :BAN00048: 48 0.519420 0.681853 0.08407107 :BAN00049: 49 0.595125 0.754627 0.00000000 :BAN00050: 50 0.595583 0.754627 0.00000000 :BAN00051: 51 0.744090 0.835071 0.00000000 :BAN00052: 52 0.783140 0.836295 0.00000000 :BAN00053: 53 0.821930 0.841687 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1996 0.0261 2.1175 4.3042 0.0000 1.3108 1.2901 1.1577 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3026 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1277 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.887256 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5873 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.881030 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421344 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209292 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498985 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372044 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848718230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242162311 Ry :2S 001: 2S -59.165681599 Ry :2PP001: 2P* -50.867979063 Ry :2P 001: 2P -49.950548812 Ry :3S 001: 3S -5.834359827 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.239 0.000 0.000 -585.239 :1S 002: 1S -860.074058337 Ry :2S 002: 2S -108.206285898 Ry :2PP002: 2P* -96.562864849 Ry :2P 002: 2P -93.875577321 Ry :3S 002: 3S -12.963109274 Ry :3PP002: 3P* -9.052065857 Ry :3P 002: 3P -8.683014094 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545689973 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.142 0.000 0.000 -762.142 :1S 004: 1S -2844.676007124 Ry :2S 004: 2S -451.660173749 Ry :2PP004: 2P* -425.874482342 Ry :2P 004: 2P -395.509129336 Ry :3S 004: 3S -95.664968379 Ry :3PP004: 3P* -84.799011828 Ry :3P 004: 3P -78.880523024 Ry :3DD004: 3D* -59.858693859 Ry :3D 004: 3D -58.592534083 Ry :4S 004: 4S -18.370825990 Ry :4PP004: 4P* -14.374015919 Ry :4P 004: 4P -13.116252420 Ry :4DD004: 4D* -6.567832659 Ry :4D 004: 4D -6.349717271 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844906 0.000000 14883.133374 14888.978280 :RTO002: 2 39.260082 0.000000 34991.573916 35030.833998 :RTO003: 3 15.200803 0.000000 304.050017 319.250820 :RTO004: 4 321.195407 0.000000 350518.818716 350840.014123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213439 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213558 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965402 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0004939 for atom 1 spin 1) 0.0001743 :BIG check (qbig,qrms,qtot) 0.165D-03 0.183D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10841 DISTAN 0.519D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.362D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.240D+01 :INFO : Block 5 0.270D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.2150 Expected 0.1096 Next 0.0865 All 1.2402 :INFO : Bounds 0.483D-01 0.200D+00 0.116D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.065 RED 1.215 PRED 0.110 NEXT 0.087 :INFO : DMIXM and Projections 0.483D-01 0.865D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.111D-03 ANGLE= 147.6 DEGREES :DIRB : |BROYD|= 0.723D-03 |PRATT|= 0.551D-03 ANGLE= 156.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450871 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.280 0.000 0.000 155.280 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.330 0.000 0.000 121.330 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.280 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.330 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.280000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.330000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.88732 *10**21 V / m**2 V20 TOT/SRF= 0.76844 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44366 0.00000 0.00000 -0.44366 0.00000 0.00000 0.00000 -0.44366 0.00000 0.00000 -0.44366 0.00000 0.00000 0.00000 0.88732 0.00000 0.00000 0.88732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94710 *10**21 V / m**2 V20 TOT/SRF= -1.68624 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97355 0.00000 0.00000 0.97355 0.00000 0.00000 0.00000 0.97355 0.00000 0.00000 0.97355 0.00000 0.00000 0.00000 -1.94710 0.00000 0.00000 -1.94710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.07999 *10**21 V / m**2 V20 TOT/SRF= 0.93530 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 1.07999 0.00000 0.00000 1.07999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89563E-01 :EFG004: EFG = 3.37771 *10**21 V / m**2 V20 TOT/SRF= 2.92518 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68886 0.00000 0.00000 -1.68886 0.00000 0.00000 0.00000 -1.68886 0.00000 0.00000 -1.68886 0.00000 0.00000 0.00000 3.37771 0.00000 0.00000 3.37771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.652 0.000 0.000 740.652 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.511 0.000 0.000 883.511 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992646E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653615E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653615E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :DEN : DENSITY INTEGRALS = -19163.376881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04918 -0.28865 -0.76053 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454428 -3.3454428 -3.3413393 -3.3413393 -3.3357423 :EIG00006: -3.3348706 -1.9699225 -1.9696803 -1.9691018 -1.9691018 :EIG00011: -1.9690449 -1.9690449 -1.9689358 -1.9689159 -1.9680642 :EIG00016: -1.9680187 -1.7317313 -1.7150590 -0.7946398 -0.6965744 :EIG00021: -0.5455495 -0.5455495 -0.5190233 -0.5104855 -0.5104855 :EIG00026: -0.4259629 -0.2543494 -0.1731452 0.2467260 0.2829131 :EIG00031: 0.2857516 0.3036044 0.3036044 0.3384611 0.3384611 :EIG00036: 0.3438040 0.3942809 0.4135614 0.4135614 0.4138500 :EIG00041: 0.4138500 0.4916190 0.5297456 0.5303062 0.5571616 :EIG00046: 0.5571616 0.5721170 0.6798021 0.7546241 0.7546241 :EIG00051: 0.7580386 0.7831393 0.8342293 0.8353648 0.8365005 :EIG00056: 0.8477390 0.8477390 0.8567793 0.8567793 0.8585635 :EIG00061: 0.8620194 0.8665307 0.8665307 0.8738720 0.8823874 :EIG00066: 0.8823874 0.8998021 0.9360250 0.9629101 0.9929417 :EIG00071: 1.0102827 1.0599077 1.0797298 1.0869594 1.0869594 :EIG00076: 1.1075777 1.1075777 1.1827907 1.2506589 1.2506589 :EIG00081: 1.2673606 1.3575262 1.4377734 1.4616439 1.4616439 :EIG00086: 1.5269754 1.5308941 1.5705266 1.5767024 1.5767024 :EIG00091: 1.6784685 1.6784685 1.6930101 1.7608711 1.8689385 :EIG00096: 1.9086152 1.9086152 1.9480290 1.9673764 1.9673764 :EIG00101: 1.9685525 1.9909321 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370178 0.421645 2.00000000 :BAN00039: 39 0.378650 0.441030 2.00000000 :BAN00040: 40 0.401092 0.442865 2.00000000 :BAN00041: 41 0.413583 0.460020 2.00000000 :BAN00042: 42 0.442122 0.496049 2.00000000 :BAN00043: 43 0.452283 0.529748 2.00000000 :BAN00044: 44 0.460484 0.547674 1.98179687 :BAN00045: 45 0.496102 0.558667 1.93264618 :BAN00046: 46 0.498059 0.558667 1.90579859 :BAN00047: 47 0.515965 0.658336 0.09569933 :BAN00048: 48 0.519417 0.681853 0.08406358 :BAN00049: 49 0.595122 0.754624 0.00000000 :BAN00050: 50 0.595580 0.754624 0.00000000 :BAN00051: 51 0.744087 0.835071 0.00000000 :BAN00052: 52 0.783139 0.836295 0.00000000 :BAN00053: 53 0.821929 0.841687 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1997 0.0261 2.1175 4.3042 0.0000 1.3108 1.2901 1.1577 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3026 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1277 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.884682 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5873 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.881001 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209304 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498981 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371971 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848941486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242162182 Ry :2S 001: 2S -59.165686234 Ry :2PP001: 2P* -50.867983136 Ry :2P 001: 2P -49.950552934 Ry :3S 001: 3S -5.834364622 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.331 0.000 0.000 -585.331 :1S 002: 1S -860.074067624 Ry :2S 002: 2S -108.206293737 Ry :2PP002: 2P* -96.562872897 Ry :2P 002: 2P -93.875585341 Ry :3S 002: 3S -12.963115707 Ry :3PP002: 3P* -9.052072272 Ry :3P 002: 3P -8.683020484 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545688858 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.179 0.000 0.000 -762.179 :1S 004: 1S -2844.676006844 Ry :2S 004: 2S -451.660173539 Ry :2PP004: 2P* -425.874482118 Ry :2P 004: 2P -395.509129118 Ry :3S 004: 3S -95.664968270 Ry :3PP004: 3P* -84.799011714 Ry :3P 004: 3P -78.880522914 Ry :3DD004: 3D* -59.858693738 Ry :3D 004: 3D -58.592533964 Ry :4S 004: 4S -18.370825894 Ry :4PP004: 4P* -14.374015818 Ry :4P 004: 4P -13.116252314 Ry :4DD004: 4D* -6.567832538 Ry :4D 004: 4D -6.349717149 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844893 0.000000 14883.133374 14888.978267 :RTO002: 2 39.260172 0.000000 34991.573939 35030.834111 :RTO003: 3 15.200801 0.000000 304.050017 319.250818 :RTO004: 4 321.195404 0.000000 350518.818479 350840.013883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236290 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213413 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000127 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0005292 for atom 1 spin 1) 0.0001868 :BIG check (qbig,qrms,qtot) 0.176D-03 0.196D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10847 DISTAN 0.552D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.387D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.244D+01 :INFO : Block 5 0.270D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 1.0674 Expected 0.0865 Next 0.0805 All 1.0709 :INFO : Bounds 0.451D-01 0.200D+00 0.124D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 1.067 PRED 0.087 NEXT 0.081 :INFO : DMIXM and Projections 0.451D-01 0.805D-01 :DIRP : |BROYD|= 0.224D-03 |PRATT|= 0.111D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.551D-03 ANGLE= 21.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450878 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.321 0.000 0.000 155.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.332 0.000 0.000 121.332 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.332 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.321000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.332000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.88423 *10**21 V / m**2 V20 TOT/SRF= 0.76576 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44211 0.00000 0.00000 -0.44211 0.00000 0.00000 0.00000 -0.44211 0.00000 0.00000 -0.44211 0.00000 0.00000 0.00000 0.88423 0.00000 0.00000 0.88423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94425 *10**21 V / m**2 V20 TOT/SRF= -1.68377 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97212 0.00000 0.00000 0.97212 0.00000 0.00000 0.00000 0.97212 0.00000 0.00000 0.97212 0.00000 0.00000 0.00000 -1.94425 0.00000 0.00000 -1.94425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08002 *10**21 V / m**2 V20 TOT/SRF= 0.93533 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54001 0.00000 0.00000 -0.54001 0.00000 0.00000 0.00000 -0.54001 0.00000 0.00000 -0.54001 0.00000 0.00000 0.00000 1.08002 0.00000 0.00000 1.08002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89564E-01 :EFG004: EFG = 3.37817 *10**21 V / m**2 V20 TOT/SRF= 2.92559 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68909 0.00000 0.00000 -1.68909 0.00000 0.00000 0.00000 -1.68909 0.00000 0.00000 -1.68909 0.00000 0.00000 0.00000 3.37817 0.00000 0.00000 3.37817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.575 0.000 0.000 740.575 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.517 0.000 0.000 883.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589611E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653603E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653603E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216178E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216178E-02 :DEN : DENSITY INTEGRALS = -19163.377604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04918 -0.28865 -0.76053 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454412 -3.3454412 -3.3413377 -3.3413377 -3.3357295 :EIG00006: -3.3348578 -1.9699162 -1.9696741 -1.9690961 -1.9690961 :EIG00011: -1.9690392 -1.9690392 -1.9689295 -1.9689096 -1.9680587 :EIG00016: -1.9680132 -1.7317306 -1.7150582 -0.7946409 -0.6965762 :EIG00021: -0.5455489 -0.5455489 -0.5190229 -0.5104848 -0.5104848 :EIG00026: -0.4259630 -0.2543484 -0.1731431 0.2467253 0.2829155 :EIG00031: 0.2857505 0.3036033 0.3036033 0.3384637 0.3384637 :EIG00036: 0.3438031 0.3942798 0.4135605 0.4135605 0.4138520 :EIG00041: 0.4138520 0.4916271 0.5297450 0.5303129 0.5571649 :EIG00046: 0.5571649 0.5721169 0.6798023 0.7546276 0.7546276 :EIG00051: 0.7580412 0.7831406 0.8342302 0.8353648 0.8365008 :EIG00056: 0.8477400 0.8477400 0.8567802 0.8567802 0.8585646 :EIG00061: 0.8620201 0.8665316 0.8665316 0.8738730 0.8823886 :EIG00066: 0.8823886 0.8998027 0.9360263 0.9629107 0.9929429 :EIG00071: 1.0102834 1.0599084 1.0797302 1.0869592 1.0869592 :EIG00076: 1.1075777 1.1075777 1.1827918 1.2506593 1.2506593 :EIG00081: 1.2673612 1.3575265 1.4377746 1.4616440 1.4616440 :EIG00086: 1.5269752 1.5308943 1.5705261 1.5767018 1.5767018 :EIG00091: 1.6784687 1.6784687 1.6930098 1.7608724 1.8689384 :EIG00096: 1.9086148 1.9086148 1.9480305 1.9673769 1.9673769 :EIG00101: 1.9685523 1.9909321 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370179 0.421644 2.00000000 :BAN00039: 39 0.378652 0.441034 2.00000000 :BAN00040: 40 0.401091 0.442868 2.00000000 :BAN00041: 41 0.413582 0.460021 2.00000000 :BAN00042: 42 0.442125 0.496057 2.00000000 :BAN00043: 43 0.452286 0.529748 2.00000000 :BAN00044: 44 0.460486 0.547680 1.98178978 :BAN00045: 45 0.496103 0.558670 1.93264342 :BAN00046: 46 0.498062 0.558670 1.90578724 :BAN00047: 47 0.515965 0.658339 0.09570573 :BAN00048: 48 0.519420 0.681853 0.08407383 :BAN00049: 49 0.595126 0.754628 0.00000000 :BAN00050: 50 0.595584 0.754628 0.00000000 :BAN00051: 51 0.744090 0.835072 0.00000000 :BAN00052: 52 0.783141 0.836296 0.00000000 :BAN00053: 53 0.821931 0.841688 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04168 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1996 0.0261 2.1175 4.3042 0.0000 1.3107 1.2901 1.1577 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3026 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1277 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.888238 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5873 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.880942 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209283 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498982 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372121 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848707256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242157247 Ry :2S 001: 2S -59.165677627 Ry :2PP001: 2P* -50.867974911 Ry :2P 001: 2P -49.950544677 Ry :3S 001: 3S -5.834358793 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.269 0.000 0.000 -585.269 :1S 002: 1S -860.074060845 Ry :2S 002: 2S -108.206287931 Ry :2PP002: 2P* -96.562866987 Ry :2P 002: 2P -93.875579445 Ry :3S 002: 3S -12.963109629 Ry :3PP002: 3P* -9.052066200 Ry :3P 002: 3P -8.683014406 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545693428 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.183 0.000 0.000 -762.183 :1S 004: 1S -2844.676005510 Ry :2S 004: 2S -451.660172179 Ry :2PP004: 2P* -425.874480763 Ry :2P 004: 2P -395.509127761 Ry :3S 004: 3S -95.664966902 Ry :3PP004: 3P* -84.799010346 Ry :3P 004: 3P -78.880521547 Ry :3DD004: 3D* -59.858692369 Ry :3D 004: 3D -58.592532595 Ry :4S 004: 4S -18.370824645 Ry :4PP004: 4P* -14.374014581 Ry :4P 004: 4P -13.116251090 Ry :4DD004: 4D* -6.567831346 Ry :4D 004: 4D -6.349715961 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844920 0.000000 14883.133293 14888.978213 :RTO002: 2 39.260076 0.000000 34991.573958 35030.834034 :RTO003: 3 15.200813 0.000000 304.050020 319.250833 :RTO004: 4 321.195366 0.000000 350518.818639 350840.014005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236263 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964712 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001377 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000127 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0004813 for atom 1 spin 1) 0.0001710 :BIG check (qbig,qrms,qtot) 0.160D-03 0.178D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10841 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.351D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.247D+01 :INFO : Block 5 0.269D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9100 Expected 0.0805 Next 0.0854 All 0.9069 :INFO : Bounds 0.498D-01 0.200D+00 0.117D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.121 RED 0.910 PRED 0.081 NEXT 0.085 :INFO : DMIXM and Projections 0.498D-01 0.854D-01 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.113D-03 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.551D-03 ANGLE= 21.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234930 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.306 0.000 0.000 155.306 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.334 0.000 0.000 121.334 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.306 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.334 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.334000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55267E+00 :EFG001: EFG = 0.88027 *10**21 V / m**2 V20 TOT/SRF= 0.76234 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44014 0.00000 0.00000 -0.44014 0.00000 0.00000 0.00000 -0.44014 0.00000 0.00000 -0.44014 0.00000 0.00000 0.00000 0.88027 0.00000 0.00000 0.88027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93987 *10**21 V / m**2 V20 TOT/SRF= -1.67998 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96994 0.00000 0.00000 0.96994 0.00000 0.00000 0.00000 0.96994 0.00000 0.00000 0.96994 0.00000 0.00000 0.00000 -1.93987 0.00000 0.00000 -1.93987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08001 *10**21 V / m**2 V20 TOT/SRF= 0.93532 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54001 0.00000 0.00000 -0.54001 0.00000 0.00000 0.00000 -0.54001 0.00000 0.00000 -0.54001 0.00000 0.00000 0.00000 1.08001 0.00000 0.00000 1.08001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89565E-01 :EFG004: EFG = 3.37894 *10**21 V / m**2 V20 TOT/SRF= 2.92625 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68947 0.00000 0.00000 -1.68947 0.00000 0.00000 0.00000 -1.68947 0.00000 0.00000 -1.68947 0.00000 0.00000 0.00000 3.37894 0.00000 0.00000 3.37894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.603 0.000 0.000 740.603 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.558 0.000 0.000 883.558 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653610E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :DEN : DENSITY INTEGRALS = -19163.378682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28864 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83430 v5,v5c,v5x -1.04918 -0.28864 -0.76054 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63481 v5,v5c,v5x 0.33441 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454377 -3.3454377 -3.3413341 -3.3413341 -3.3357109 :EIG00006: -3.3348392 -1.9699095 -1.9696674 -1.9690901 -1.9690901 :EIG00011: -1.9690331 -1.9690331 -1.9689227 -1.9689028 -1.9680528 :EIG00016: -1.9680074 -1.7317291 -1.7150567 -0.7946394 -0.6965745 :EIG00021: -0.5455472 -0.5455472 -0.5190217 -0.5104831 -0.5104831 :EIG00026: -0.4259618 -0.2543480 -0.1731411 0.2467267 0.2829190 :EIG00031: 0.2857524 0.3036050 0.3036050 0.3384672 0.3384672 :EIG00036: 0.3438028 0.3942787 0.4135627 0.4135627 0.4138542 :EIG00041: 0.4138542 0.4916385 0.5297452 0.5303227 0.5571695 :EIG00046: 0.5571695 0.5721175 0.6798036 0.7546326 0.7546326 :EIG00051: 0.7580454 0.7831426 0.8342317 0.8353652 0.8365013 :EIG00056: 0.8477415 0.8477415 0.8567815 0.8567815 0.8585661 :EIG00061: 0.8620211 0.8665329 0.8665329 0.8738746 0.8823902 :EIG00066: 0.8823902 0.8998046 0.9360283 0.9629125 0.9929448 :EIG00071: 1.0102852 1.0599096 1.0797321 1.0869593 1.0869593 :EIG00076: 1.1075784 1.1075784 1.1827944 1.2506606 1.2506606 :EIG00081: 1.2673628 1.3575273 1.4377767 1.4616446 1.4616446 :EIG00086: 1.5269745 1.5308954 1.5705245 1.5767011 1.5767011 :EIG00091: 1.6784704 1.6784704 1.6930090 1.7608744 1.8689384 :EIG00096: 1.9086142 1.9086142 1.9480332 1.9673783 1.9673783 :EIG00101: 1.9685528 1.9909332 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370182 0.421645 2.00000000 :BAN00039: 39 0.378654 0.441040 2.00000000 :BAN00040: 40 0.401092 0.442872 2.00000000 :BAN00041: 41 0.413584 0.460023 2.00000000 :BAN00042: 42 0.442128 0.496069 2.00000000 :BAN00043: 43 0.452292 0.529748 2.00000000 :BAN00044: 44 0.460488 0.547688 1.98177921 :BAN00045: 45 0.496105 0.558674 1.93263984 :BAN00046: 46 0.498067 0.558674 1.90577053 :BAN00047: 47 0.515966 0.658343 0.09571466 :BAN00048: 48 0.519424 0.681855 0.08408772 :BAN00049: 49 0.595131 0.754633 0.00000000 :BAN00050: 50 0.595589 0.754633 0.00000000 :BAN00051: 51 0.744095 0.835074 0.00000000 :BAN00052: 52 0.783143 0.836298 0.00000000 :BAN00053: 53 0.821933 0.841690 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04169 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1996 0.0261 2.1175 4.3042 0.0000 1.3107 1.2902 1.1577 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1276 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.892986 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5873 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.880765 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209270 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498986 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372358 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848340657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242139110 Ry :2S 001: 2S -59.165658808 Ry :2PP001: 2P* -50.867956006 Ry :2P 001: 2P -49.950525783 Ry :3S 001: 3S -5.834349379 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.264 0.000 0.000 -585.264 :1S 002: 1S -860.074055944 Ry :2S 002: 2S -108.206283454 Ry :2PP002: 2P* -96.562862525 Ry :2P 002: 2P -93.875574982 Ry :3S 002: 3S -12.963103199 Ry :3PP002: 3P* -9.052059769 Ry :3P 002: 3P -8.683007941 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545692298 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.223 0.000 0.000 -762.223 :1S 004: 1S -2844.676004369 Ry :2S 004: 2S -451.660171028 Ry :2PP004: 2P* -425.874479613 Ry :2P 004: 2P -395.509126611 Ry :3S 004: 3S -95.664965743 Ry :3PP004: 3P* -84.799009188 Ry :3P 004: 3P -78.880520387 Ry :3DD004: 3D* -59.858691211 Ry :3D 004: 3D -58.592531437 Ry :4S 004: 4S -18.370823394 Ry :4PP004: 4P* -14.374013323 Ry :4P 004: 4P -13.116249825 Ry :4DD004: 4D* -6.567830064 Ry :4D 004: 4D -6.349714677 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.844965 0.000000 14883.133027 14888.977993 :RTO002: 2 39.259969 0.000000 34991.574011 35030.833980 :RTO003: 3 15.200816 0.000000 304.050020 319.250836 :RTO004: 4 321.195400 0.000000 350518.818663 350840.014063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234930 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000488 :DIS : CHARGE DISTANCE ( 0.0004033 for atom 1 spin 1) 0.0001460 :BIG check (qbig,qrms,qtot) 0.134D-03 0.150D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10839 DISTAN 0.432D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.501D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.266D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.8499 Expected 0.0854 Next 0.0808 All 0.8434 :INFO : Bounds 0.590D-01 0.200D+00 0.124D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 0.850 PRED 0.085 NEXT 0.081 :INFO : DMIXM and Projections 0.590D-01 0.808D-01 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.115D-03 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.640D-02 |PRATT|= 0.552D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235729 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450860 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.339 0.000 0.000 155.339 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.335 0.000 0.000 121.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.339 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.335000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.86423 *10**21 V / m**2 V20 TOT/SRF= 0.74844 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43211 0.00000 0.00000 -0.43211 0.00000 0.00000 0.00000 -0.43211 0.00000 0.00000 -0.43211 0.00000 0.00000 0.00000 0.86423 0.00000 0.00000 0.86423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92145 *10**21 V / m**2 V20 TOT/SRF= -1.66403 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96073 0.00000 0.00000 0.96073 0.00000 0.00000 0.00000 0.96073 0.00000 0.00000 0.96073 0.00000 0.00000 0.00000 -1.92145 0.00000 0.00000 -1.92145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07993 *10**21 V / m**2 V20 TOT/SRF= 0.93524 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53996 0.00000 0.00000 -0.53996 0.00000 0.00000 0.00000 -0.53996 0.00000 0.00000 -0.53996 0.00000 0.00000 0.00000 1.07993 0.00000 0.00000 1.07993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89572E-01 :EFG004: EFG = 3.38232 *10**21 V / m**2 V20 TOT/SRF= 2.92917 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69116 0.00000 0.00000 -1.69116 0.00000 0.00000 0.00000 -1.69116 0.00000 0.00000 -1.69116 0.00000 0.00000 0.00000 3.38232 0.00000 0.00000 3.38232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.766 0.000 0.000 740.766 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.759 0.000 0.000 883.759 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216173E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216173E-02 :DEN : DENSITY INTEGRALS = -19163.383333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28862 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04921 -0.28862 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454217 -3.3454217 -3.3413179 -3.3413179 -3.3356331 :EIG00006: -3.3347613 -1.9698780 -1.9696359 -1.9690612 -1.9690612 :EIG00011: -1.9690043 -1.9690043 -1.9688910 -1.9688711 -1.9680249 :EIG00016: -1.9679794 -1.7317243 -1.7150521 -0.7946311 -0.6965644 :EIG00021: -0.5455413 -0.5455413 -0.5190181 -0.5104775 -0.5104775 :EIG00026: -0.4259567 -0.2543446 -0.1731310 0.2467340 0.2829348 :EIG00031: 0.2857623 0.3036136 0.3036136 0.3384828 0.3384828 :EIG00036: 0.3438030 0.3942753 0.4135740 0.4135740 0.4138645 :EIG00041: 0.4138645 0.4916865 0.5297471 0.5303642 0.5571896 :EIG00046: 0.5571896 0.5721213 0.6798099 0.7546544 0.7546544 :EIG00051: 0.7580620 0.7831500 0.8342365 0.8353677 0.8365036 :EIG00056: 0.8477459 0.8477459 0.8567851 0.8567851 0.8585701 :EIG00061: 0.8620235 0.8665361 0.8665361 0.8738796 0.8823949 :EIG00066: 0.8823949 0.8998116 0.9360349 0.9629197 0.9929520 :EIG00071: 1.0102922 1.0599148 1.0797408 1.0869605 1.0869605 :EIG00076: 1.1075809 1.1075809 1.1828062 1.2506670 1.2506670 :EIG00081: 1.2673702 1.3575314 1.4377864 1.4616476 1.4616476 :EIG00086: 1.5269726 1.5309005 1.5705186 1.5766988 1.5766988 :EIG00091: 1.6784786 1.6784786 1.6930067 1.7608829 1.8689388 :EIG00096: 1.9086120 1.9086120 1.9480445 1.9673849 1.9673849 :EIG00101: 1.9685551 1.9909383 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370194 0.421654 2.00000000 :BAN00039: 39 0.378662 0.441067 2.00000000 :BAN00040: 40 0.401101 0.442890 2.00000000 :BAN00041: 41 0.413595 0.460033 2.00000000 :BAN00042: 42 0.442143 0.496118 2.00000000 :BAN00043: 43 0.452314 0.529750 2.00000000 :BAN00044: 44 0.460501 0.547725 1.98174048 :BAN00045: 45 0.496115 0.558693 1.93263408 :BAN00046: 46 0.498088 0.558693 1.90571600 :BAN00047: 47 0.515968 0.658363 0.09575889 :BAN00048: 48 0.519443 0.681862 0.08415055 :BAN00049: 49 0.595155 0.754654 0.00000000 :BAN00050: 50 0.595614 0.754654 0.00000000 :BAN00051: 51 0.744117 0.835078 0.00000000 :BAN00052: 52 0.783150 0.836303 0.00000000 :BAN00053: 53 0.821941 0.841695 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04171 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1994 0.0261 2.1175 4.3042 0.0000 1.3105 1.2903 1.1578 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1275 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.912449 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3904 1.5873 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.879977 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421350 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209230 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373336 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846680390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242057594 Ry :2S 001: 2S -59.165577218 Ry :2PP001: 2P* -50.867873691 Ry :2P 001: 2P -49.950443549 Ry :3S 001: 3S -5.834309177 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.278 0.000 0.000 -585.278 :1S 002: 1S -860.074029864 Ry :2S 002: 2S -108.206259374 Ry :2PP002: 2P* -96.562838444 Ry :2P 002: 2P -93.875550903 Ry :3S 002: 3S -12.963072628 Ry :3PP002: 3P* -9.052029222 Ry :3P 002: 3P -8.682977292 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545680026 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.421 0.000 0.000 -762.421 :1S 004: 1S -2844.676002556 Ry :2S 004: 2S -451.660169198 Ry :2PP004: 2P* -425.874477787 Ry :2P 004: 2P -395.509124783 Ry :3S 004: 3S -95.664963859 Ry :3PP004: 3P* -84.799007310 Ry :3P 004: 3P -78.880518498 Ry :3DD004: 3D* -59.858689339 Ry :3D 004: 3D -58.592529562 Ry :4S 004: 4S -18.370820811 Ry :4PP004: 4P* -14.374010691 Ry :4P 004: 4P -13.116247132 Ry :4DD004: 4D* -6.567827227 Ry :4D 004: 4D -6.349711817 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845156 0.000000 14883.131864 14888.977019 :RTO002: 2 39.259491 0.000000 34991.574146 35030.833637 :RTO003: 3 15.200808 0.000000 304.050017 319.250825 :RTO004: 4 321.195666 0.000000 350518.818545 350840.014211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236205 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965021 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235729 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000402 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000273 :DIS : CHARGE DISTANCE ( 0.0000799 for atom 1 spin 1) 0.0000393 :BIG check (qbig,qrms,qtot) 0.266D-04 0.333D-04 0.393D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10836 DISTAN 0.153D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.668D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.245D+01 :INFO : Block 5 0.246D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.2969 Expected 0.0808 Next 0.2975 All 0.2324 :INFO : Bounds 0.118D+00 0.200D+00 0.336D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.057 RED 0.297 PRED 0.081 NEXT 0.297 :INFO : DMIXM and Projections 0.118D+00 0.297D+00 :DIRP : |BROYD|= 0.588D-03 |PRATT|= 0.798D-04 ANGLE= 41.5 DEGREES :DIRB : |BROYD|= 0.271D-02 |PRATT|= 0.256D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466391 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450819 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.488 0.000 0.000 155.488 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.338 0.000 0.000 121.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.488 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.338000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55263E+00 :EFG001: EFG = 0.85750 *10**21 V / m**2 V20 TOT/SRF= 0.74262 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42875 0.00000 0.00000 -0.42875 0.00000 0.00000 0.00000 -0.42875 0.00000 0.00000 -0.42875 0.00000 0.00000 0.00000 0.85750 0.00000 0.00000 0.85750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91335 *10**21 V / m**2 V20 TOT/SRF= -1.65701 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95668 0.00000 0.00000 0.95668 0.00000 0.00000 0.00000 0.95668 0.00000 0.00000 0.95668 0.00000 0.00000 0.00000 -1.91335 0.00000 0.00000 -1.91335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07984 *10**21 V / m**2 V20 TOT/SRF= 0.93517 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 1.07984 0.00000 0.00000 1.07984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89572E-01 :EFG004: EFG = 3.38406 *10**21 V / m**2 V20 TOT/SRF= 2.93068 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69203 0.00000 0.00000 -1.69203 0.00000 0.00000 0.00000 -1.69203 0.00000 0.00000 -1.69203 0.00000 0.00000 0.00000 3.38406 0.00000 0.00000 3.38406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.824 0.000 0.000 740.824 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.958 0.000 0.000 883.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989489E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989489E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653704E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653704E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :DEN : DENSITY INTEGRALS = -19163.385720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454106 -3.3454106 -3.3413068 -3.3413068 -3.3355957 :EIG00006: -3.3347239 -1.9698563 -1.9696141 -1.9690406 -1.9690406 :EIG00011: -1.9689837 -1.9689837 -1.9688691 -1.9688492 -1.9680046 :EIG00016: -1.9679591 -1.7317254 -1.7150533 -0.7946306 -0.6965634 :EIG00021: -0.5455418 -0.5455418 -0.5190191 -0.5104781 -0.5104781 :EIG00026: -0.4259569 -0.2543391 -0.1731225 0.2467362 0.2829450 :EIG00031: 0.2857636 0.3036144 0.3036144 0.3384929 0.3384929 :EIG00036: 0.3438053 0.3942785 0.4135765 0.4135765 0.4138730 :EIG00041: 0.4138730 0.4917108 0.5297524 0.5303852 0.5572022 :EIG00046: 0.5572022 0.5721273 0.6798139 0.7546667 0.7546667 :EIG00051: 0.7580687 0.7831516 0.8342348 0.8353720 0.8365060 :EIG00056: 0.8477444 0.8477444 0.8567837 0.8567837 0.8585687 :EIG00061: 0.8620225 0.8665342 0.8665342 0.8738787 0.8823934 :EIG00066: 0.8823934 0.8998123 0.9360358 0.9629209 0.9929540 :EIG00071: 1.0102925 1.0599182 1.0797442 1.0869616 1.0869616 :EIG00076: 1.1075812 1.1075812 1.1828109 1.2506703 1.2506703 :EIG00081: 1.2673729 1.3575344 1.4377927 1.4616496 1.4616496 :EIG00086: 1.5269751 1.5309024 1.5705191 1.5766997 1.5766997 :EIG00091: 1.6784817 1.6784817 1.6930093 1.7608873 1.8689400 :EIG00096: 1.9086125 1.9086125 1.9480490 1.9673886 1.9673886 :EIG00101: 1.9685563 1.9909399 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370201 0.421656 2.00000000 :BAN00039: 39 0.378670 0.441083 2.00000000 :BAN00040: 40 0.401103 0.442901 2.00000000 :BAN00041: 41 0.413598 0.460042 2.00000000 :BAN00042: 42 0.442153 0.496143 2.00000000 :BAN00043: 43 0.452327 0.529755 2.00000000 :BAN00044: 44 0.460508 0.547743 1.98172305 :BAN00045: 45 0.496124 0.558705 1.93262637 :BAN00046: 46 0.498102 0.558705 1.90568757 :BAN00047: 47 0.515972 0.658375 0.09577600 :BAN00048: 48 0.519455 0.681867 0.08417653 :BAN00049: 49 0.595170 0.754667 0.00000000 :BAN00050: 50 0.595628 0.754667 0.00000000 :BAN00051: 51 0.744128 0.835078 0.00000000 :BAN00052: 52 0.783152 0.836301 0.00000000 :BAN00053: 53 0.821942 0.841693 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047439 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1993 0.0261 2.1175 4.3042 0.0000 1.3104 1.2904 1.1579 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1274 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.920863 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3904 1.5872 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.879675 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209194 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373709 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845737218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242014981 Ry :2S 001: 2S -59.165536944 Ry :2PP001: 2P* -50.867832804 Ry :2P 001: 2P -49.950402723 Ry :3S 001: 3S -5.834287789 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.284 0.000 0.000 -585.284 :1S 002: 1S -860.074006172 Ry :2S 002: 2S -108.206237264 Ry :2PP002: 2P* -96.562816171 Ry :2P 002: 2P -93.875528652 Ry :3S 002: 3S -12.963050951 Ry :3PP002: 3P* -9.052007604 Ry :3P 002: 3P -8.682955701 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545677615 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.602 0.000 0.000 -762.602 :1S 004: 1S -2844.676005195 Ry :2S 004: 2S -451.660171947 Ry :2PP004: 2P* -425.874480514 Ry :2P 004: 2P -395.509127519 Ry :3S 004: 3S -95.664966761 Ry :3PP004: 3P* -84.799010206 Ry :3P 004: 3P -78.880521396 Ry :3DD004: 3D* -59.858692224 Ry :3D 004: 3D -58.592532449 Ry :4S 004: 4S -18.370823444 Ry :4PP004: 4P* -14.374013295 Ry :4P 004: 4P -13.116249700 Ry :4DD004: 4D* -6.567829705 Ry :4D 004: 4D -6.349714282 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845222 0.000000 14883.131360 14888.976582 :RTO002: 2 39.259198 0.000000 34991.574044 35030.833242 :RTO003: 3 15.200806 0.000000 304.050014 319.250820 :RTO004: 4 321.195856 0.000000 350518.818111 350840.013967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465941 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466391 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0000694 for atom 1 spin 1) 0.0000273 :BIG check (qbig,qrms,qtot) 0.231D-04 0.261D-04 0.273D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10842 DISTAN 0.102D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.366D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.501D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.277D+01 :INFO : Block 5 0.241D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.6093 Expected 0.2975 Next 0.2967 All 0.5605 :INFO : Bounds 0.210D+00 0.200D+00 0.337D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.086 RED 0.609 PRED 0.297 NEXT 0.297 :INFO : DMIXM and Projections 0.200D+00 0.297D+00 :DIRP : |BROYD|= 0.271D-03 |PRATT|= 0.906D-04 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.901D-03 |PRATT|= 0.244D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236006 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213523 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.540 0.000 0.000 155.540 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.356 0.000 0.000 121.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.540 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.540000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.356000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85993 *10**21 V / m**2 V20 TOT/SRF= 0.74472 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42996 0.00000 0.00000 -0.42996 0.00000 0.00000 0.00000 -0.42996 0.00000 0.00000 -0.42996 0.00000 0.00000 0.00000 0.85993 0.00000 0.00000 0.85993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91502 *10**21 V / m**2 V20 TOT/SRF= -1.65846 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95751 0.00000 0.00000 0.95751 0.00000 0.00000 0.00000 0.95751 0.00000 0.00000 0.95751 0.00000 0.00000 0.00000 -1.91502 0.00000 0.00000 -1.91502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07969 *10**21 V / m**2 V20 TOT/SRF= 0.93504 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 1.07969 0.00000 0.00000 1.07969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89569E-01 :EFG004: EFG = 3.38429 *10**21 V / m**2 V20 TOT/SRF= 2.93088 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69215 0.00000 0.00000 -1.69215 0.00000 0.00000 0.00000 -1.69215 0.00000 0.00000 -1.69215 0.00000 0.00000 0.00000 3.38429 0.00000 0.00000 3.38429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.951 0.000 0.000 740.951 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.095 0.000 0.000 884.095 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589243E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653760E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :DEN : DENSITY INTEGRALS = -19163.385823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454142 -3.3454142 -3.3413104 -3.3413104 -3.3356065 :EIG00006: -3.3347347 -1.9698476 -1.9696054 -1.9690314 -1.9690314 :EIG00011: -1.9689744 -1.9689744 -1.9688604 -1.9688405 -1.9679951 :EIG00016: -1.9679497 -1.7317285 -1.7150564 -0.7946325 -0.6965651 :EIG00021: -0.5455448 -0.5455448 -0.5190214 -0.5104811 -0.5104811 :EIG00026: -0.4259585 -0.2543340 -0.1731179 0.2467361 0.2829471 :EIG00031: 0.2857617 0.3036127 0.3036127 0.3384931 0.3384931 :EIG00036: 0.3438072 0.3942796 0.4135745 0.4135745 0.4138753 :EIG00041: 0.4138753 0.4917050 0.5297517 0.5303809 0.5572011 :EIG00046: 0.5572011 0.5721257 0.6798160 0.7546660 0.7546660 :EIG00051: 0.7580663 0.7831500 0.8342313 0.8353738 0.8365087 :EIG00056: 0.8477412 0.8477412 0.8567809 0.8567809 0.8585657 :EIG00061: 0.8620210 0.8665312 0.8665312 0.8738759 0.8823900 :EIG00066: 0.8823900 0.8998100 0.9360335 0.9629193 0.9929530 :EIG00071: 1.0102900 1.0599189 1.0797445 1.0869634 1.0869634 :EIG00076: 1.1075813 1.1075813 1.1828106 1.2506714 1.2506714 :EIG00081: 1.2673727 1.3575362 1.4377952 1.4616513 1.4616513 :EIG00086: 1.5269787 1.5309035 1.5705240 1.5767026 1.5767026 :EIG00091: 1.6784820 1.6784820 1.6930143 1.7608875 1.8689423 :EIG00096: 1.9086154 1.9086154 1.9480482 1.9673900 1.9673900 :EIG00101: 1.9685580 1.9909395 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370202 0.421654 2.00000000 :BAN00039: 39 0.378672 0.441080 2.00000000 :BAN00040: 40 0.401101 0.442901 2.00000000 :BAN00041: 41 0.413596 0.460041 2.00000000 :BAN00042: 42 0.442153 0.496137 2.00000000 :BAN00043: 43 0.452326 0.529754 2.00000000 :BAN00044: 44 0.460510 0.547740 1.98172973 :BAN00045: 45 0.496123 0.558705 1.93263190 :BAN00046: 46 0.498099 0.558705 1.90570003 :BAN00047: 47 0.515973 0.658374 0.09577419 :BAN00048: 48 0.519453 0.681869 0.08416982 :BAN00049: 49 0.595167 0.754666 0.00000000 :BAN00050: 50 0.595625 0.754666 0.00000000 :BAN00051: 51 0.744127 0.835075 0.00000000 :BAN00052: 52 0.783150 0.836298 0.00000000 :BAN00053: 53 0.821939 0.841690 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04172 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1993 0.0261 2.1175 4.3042 0.0000 1.3104 1.2904 1.1579 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3068 0.3810 0.3597 0.3961 6.1274 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.918613 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3904 1.5872 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.879484 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209204 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499033 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373535 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845679919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.786920077 = 26.2187774082 sum_i Sigma_oo(i)*n(i)/2= 82.1640304991 *n/2= 82.2098655933 :EORB -0.650161055982 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242017085 Ry :2S 001: 2S -59.165546998 Ry :2PP001: 2P* -50.867841967 Ry :2P 001: 2P -49.950411964 Ry :3S 001: 3S -5.834294617 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.387 0.000 0.000 -585.387 :1S 002: 1S -860.073990764 Ry :2S 002: 2S -108.206221988 Ry :2PP002: 2P* -96.562800743 Ry :2P 002: 2P -93.875513244 Ry :3S 002: 3S -12.963041504 Ry :3PP002: 3P* -9.051998245 Ry :3P 002: 3P -8.682946478 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545676728 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.724 0.000 0.000 -762.724 :1S 004: 1S -2844.676006500 Ry :2S 004: 2S -451.660173723 Ry :2PP004: 2P* -425.874482199 Ry :2P 004: 2P -395.509129237 Ry :3S 004: 3S -95.664969306 Ry :3PP004: 3P* -84.799012713 Ry :3P 004: 3P -78.880523941 Ry :3DD004: 3D* -59.858694668 Ry :3D 004: 3D -58.592534906 Ry :4S 004: 4S -18.370826713 Ry :4PP004: 4P* -14.374016575 Ry :4P 004: 4P -13.116253004 Ry :4DD004: 4D* -6.567833035 Ry :4D 004: 4D -6.349717618 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.845192 0.000000 14883.131504 14888.976696 :RTO002: 2 39.259135 0.000000 34991.573695 35030.832830 :RTO003: 3 15.200799 0.000000 304.050009 319.250808 :RTO004: 4 321.195920 0.000000 350518.816878 350840.012798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466351 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236006 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213523 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000061 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0000167 for atom 1 spin 1) 0.0000081 :BIG check (qbig,qrms,qtot) 0.557D-05 0.681D-05 0.813D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10866 DISTAN 0.483D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.668D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.178D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.200D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.3592 Expected 0.2967 Next 0.7998 All 0.2311 :INFO : Bounds 0.400D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 3.489 RED 0.359 PRED 0.297 NEXT 0.800 :INFO : DMIXM and Projections 0.125D+00 0.800D+00 :DIRP : |BROYD|= 0.677D-04 |PRATT|= 0.229D-04 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 0.842D-04 |PRATT|= 0.345D-04 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236009 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.450812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.564 0.000 0.000 155.564 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.371 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.564 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.564000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.371000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85999 *10**21 V / m**2 V20 TOT/SRF= 0.74477 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42999 0.00000 0.00000 -0.42999 0.00000 0.00000 0.00000 -0.42999 0.00000 0.00000 -0.42999 0.00000 0.00000 0.00000 0.85999 0.00000 0.00000 0.85999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91461 *10**21 V / m**2 V20 TOT/SRF= -1.65810 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95731 0.00000 0.00000 0.95731 0.00000 0.00000 0.00000 0.95731 0.00000 0.00000 0.95731 0.00000 0.00000 0.00000 -1.91461 0.00000 0.00000 -1.91461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07963 *10**21 V / m**2 V20 TOT/SRF= 0.93499 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53982 0.00000 0.00000 -0.53982 0.00000 0.00000 0.00000 -0.53982 0.00000 0.00000 -0.53982 0.00000 0.00000 0.00000 1.07963 0.00000 0.00000 1.07963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89569E-01 :EFG004: EFG = 3.38466 *10**21 V / m**2 V20 TOT/SRF= 2.93121 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69233 0.00000 0.00000 -1.69233 0.00000 0.00000 0.00000 -1.69233 0.00000 0.00000 -1.69233 0.00000 0.00000 0.00000 3.38466 0.00000 0.00000 3.38466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.995 0.000 0.000 740.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.154 0.000 0.000 884.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589307E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653783E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653783E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :DEN : DENSITY INTEGRALS = -19163.386241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454115 -3.3454115 -3.3413077 -3.3413077 -3.3356034 :EIG00006: -3.3347315 -1.9698438 -1.9696017 -1.9690276 -1.9690276 :EIG00011: -1.9689706 -1.9689706 -1.9688566 -1.9688368 -1.9679913 :EIG00016: -1.9679459 -1.7317292 -1.7150571 -0.7946330 -0.6965657 :EIG00021: -0.5455455 -0.5455455 -0.5190219 -0.5104818 -0.5104818 :EIG00026: -0.4259589 -0.2543319 -0.1731158 0.2467365 0.2829492 :EIG00031: 0.2857613 0.3036122 0.3036122 0.3384951 0.3384951 :EIG00036: 0.3438087 0.3942822 0.4135743 0.4135743 0.4138775 :EIG00041: 0.4138775 0.4917075 0.5297543 0.5303831 0.5572035 :EIG00046: 0.5572035 0.5721282 0.6798172 0.7546679 0.7546679 :EIG00051: 0.7580668 0.7831499 0.8342305 0.8353757 0.8365098 :EIG00056: 0.8477405 0.8477405 0.8567804 0.8567804 0.8585650 :EIG00061: 0.8620208 0.8665306 0.8665306 0.8738753 0.8823894 :EIG00066: 0.8823894 0.8998096 0.9360334 0.9629192 0.9929532 :EIG00071: 1.0102896 1.0599199 1.0797450 1.0869642 1.0869642 :EIG00076: 1.1075815 1.1075815 1.1828112 1.2506722 1.2506722 :EIG00081: 1.2673731 1.3575373 1.4377967 1.4616522 1.4616522 :EIG00086: 1.5269805 1.5309041 1.5705255 1.5767039 1.5767039 :EIG00091: 1.6784826 1.6784826 1.6930163 1.7608883 1.8689432 :EIG00096: 1.9086165 1.9086165 1.9480487 1.9673909 1.9673909 :EIG00101: 1.9685587 1.9909400 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421654 2.00000000 :BAN00039: 39 0.378674 0.441083 2.00000000 :BAN00040: 40 0.401101 0.442903 2.00000000 :BAN00041: 41 0.413595 0.460043 2.00000000 :BAN00042: 42 0.442155 0.496139 2.00000000 :BAN00043: 43 0.452328 0.529757 2.00000000 :BAN00044: 44 0.460511 0.547742 1.98172903 :BAN00045: 45 0.496125 0.558707 1.93262955 :BAN00046: 46 0.498102 0.558707 1.90569747 :BAN00047: 47 0.515975 0.658376 0.09577388 :BAN00048: 48 0.519455 0.681870 0.08417007 :BAN00049: 49 0.595169 0.754668 0.00000000 :BAN00050: 50 0.595627 0.754668 0.00000000 :BAN00051: 51 0.744129 0.835074 0.00000000 :BAN00052: 52 0.783150 0.836297 0.00000000 :BAN00053: 53 0.821939 0.841689 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2371 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.995492 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894270 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208585 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498915 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366116 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847986321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242008833 Ry :2S 001: 2S -59.165541506 Ry :2PP001: 2P* -50.867836102 Ry :2P 001: 2P -49.950406132 Ry :3S 001: 3S -5.834291696 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.417 0.000 0.000 -585.417 :1S 002: 1S -860.073985846 Ry :2S 002: 2S -108.206216996 Ry :2PP002: 2P* -96.562795742 Ry :2P 002: 2P -93.875508244 Ry :3S 002: 3S -12.963037575 Ry :3PP002: 3P* -9.051994341 Ry :3P 002: 3P -8.682942603 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545676768 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.776 0.000 0.000 -762.776 :1S 004: 1S -2844.676006394 Ry :2S 004: 2S -451.660173788 Ry :2PP004: 2P* -425.874482232 Ry :2P 004: 2P -395.509129283 Ry :3S 004: 3S -95.664969651 Ry :3PP004: 3P* -84.799013044 Ry :3P 004: 3P -78.880524287 Ry :3DD004: 3D* -59.858694976 Ry :3D 004: 3D -58.592535220 Ry :4S 004: 4S -18.370827354 Ry :4PP004: 4P* -14.374017223 Ry :4P 004: 4P -13.116253664 Ry :4DD004: 4D* -6.567833712 Ry :4D 004: 4D -6.349718299 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843948 0.000000 14883.131468 14888.975416 :RTO002: 2 39.258303 0.000000 34991.573595 35030.831898 :RTO003: 3 15.200779 0.000000 304.050008 319.250787 :RTO004: 4 321.195110 0.000000 350518.816391 350840.011500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213001 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236009 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000872 :DIS : CHARGE DISTANCE ( 0.0007719 for atom 1 spin 1) 0.0003723 :BIG check (qbig,qrms,qtot) 0.257D-03 0.345D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10875 DISTAN 0.569D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.285D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.266D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 31.2811 Expected 0.7998 Next 0.0277 All 32.9539 :INFO : Bounds 0.625D-01 0.200D+00 0.361D+01 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 3.453 RED 31.281 PRED 0.800 NEXT 0.028 :INFO : DMIXM and Projections 0.625D-01 0.277D-01 :DIRP : |BROYD|= 0.610D-04 |PRATT|= 0.134D-03 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.787D-04 |PRATT|= 0.566D-03 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445405 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.578 0.000 0.000 155.578 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.378 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.578 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.578000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.378000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85991 *10**21 V / m**2 V20 TOT/SRF= 0.74470 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42995 0.00000 0.00000 -0.42995 0.00000 0.00000 0.00000 -0.42995 0.00000 0.00000 -0.42995 0.00000 0.00000 0.00000 0.85991 0.00000 0.00000 0.85991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91489 *10**21 V / m**2 V20 TOT/SRF= -1.65835 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95745 0.00000 0.00000 0.95745 0.00000 0.00000 0.00000 0.95745 0.00000 0.00000 0.95745 0.00000 0.00000 0.00000 -1.91489 0.00000 0.00000 -1.91489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07968 *10**21 V / m**2 V20 TOT/SRF= 0.93503 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 1.07968 0.00000 0.00000 1.07968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89569E-01 :EFG004: EFG = 3.38437 *10**21 V / m**2 V20 TOT/SRF= 2.93095 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69218 0.00000 0.00000 -1.69218 0.00000 0.00000 0.00000 -1.69218 0.00000 0.00000 -1.69218 0.00000 0.00000 0.00000 3.38437 0.00000 0.00000 3.38437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.956 0.000 0.000 740.956 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.110 0.000 0.000 884.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589243E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653763E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653763E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :DEN : DENSITY INTEGRALS = -19163.385911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454118 -3.3454118 -3.3413080 -3.3413080 -3.3356040 :EIG00006: -3.3347321 -1.9698481 -1.9696059 -1.9690319 -1.9690319 :EIG00011: -1.9689749 -1.9689749 -1.9688609 -1.9688410 -1.9679956 :EIG00016: -1.9679502 -1.7317287 -1.7150565 -0.7946328 -0.6965656 :EIG00021: -0.5455450 -0.5455450 -0.5190215 -0.5104812 -0.5104812 :EIG00026: -0.4259587 -0.2543338 -0.1731178 0.2467361 0.2829477 :EIG00031: 0.2857614 0.3036124 0.3036124 0.3384940 0.3384940 :EIG00036: 0.3438079 0.3942814 0.4135744 0.4135744 0.4138761 :EIG00041: 0.4138761 0.4917068 0.5297538 0.5303823 0.5572026 :EIG00046: 0.5572026 0.5721279 0.6798161 0.7546669 0.7546669 :EIG00051: 0.7580666 0.7831499 0.8342311 0.8353748 0.8365087 :EIG00056: 0.8477410 0.8477410 0.8567808 0.8567808 0.8585655 :EIG00061: 0.8620210 0.8665311 0.8665311 0.8738757 0.8823899 :EIG00066: 0.8823899 0.8998099 0.9360335 0.9629193 0.9929530 :EIG00071: 1.0102899 1.0599193 1.0797445 1.0869635 1.0869635 :EIG00076: 1.1075813 1.1075813 1.1828107 1.2506715 1.2506715 :EIG00081: 1.2673727 1.3575365 1.4377955 1.4616514 1.4616514 :EIG00086: 1.5269793 1.5309035 1.5705241 1.5767029 1.5767029 :EIG00091: 1.6784820 1.6784820 1.6930148 1.7608878 1.8689424 :EIG00096: 1.9086155 1.9086155 1.9480483 1.9673901 1.9673901 :EIG00101: 1.9685580 1.9909397 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370203 0.421654 2.00000000 :BAN00039: 39 0.378673 0.441082 2.00000000 :BAN00040: 40 0.401101 0.442902 2.00000000 :BAN00041: 41 0.413596 0.460043 2.00000000 :BAN00042: 42 0.442154 0.496138 2.00000000 :BAN00043: 43 0.452327 0.529756 2.00000000 :BAN00044: 44 0.460510 0.547741 1.98172781 :BAN00045: 45 0.496125 0.558706 1.93262712 :BAN00046: 46 0.498101 0.558706 1.90569378 :BAN00047: 47 0.515974 0.658375 0.09577162 :BAN00048: 48 0.519455 0.681869 0.08416848 :BAN00049: 49 0.595169 0.754667 0.00000000 :BAN00050: 50 0.595627 0.754667 0.00000000 :BAN00051: 51 0.744128 0.835075 0.00000000 :BAN00052: 52 0.783150 0.836298 0.00000000 :BAN00053: 53 0.821939 0.841690 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.995373 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894331 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208584 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366134 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848100238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242012440 Ry :2S 001: 2S -59.165542845 Ry :2PP001: 2P* -50.867837730 Ry :2P 001: 2P -49.950407734 Ry :3S 001: 3S -5.834292023 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.389 0.000 0.000 -585.389 :1S 002: 1S -860.073992120 Ry :2S 002: 2S -108.206223110 Ry :2PP002: 2P* -96.562801910 Ry :2P 002: 2P -93.875514405 Ry :3S 002: 3S -12.963042039 Ry :3PP002: 3P* -9.051998774 Ry :3P 002: 3P -8.682946996 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545677506 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.737 0.000 0.000 -762.737 :1S 004: 1S -2844.676006630 Ry :2S 004: 2S -451.660173858 Ry :2PP004: 2P* -425.874482333 Ry :2P 004: 2P -395.509129372 Ry :3S 004: 3S -95.664969448 Ry :3PP004: 3P* -84.799012854 Ry :3P 004: 3P -78.880524083 Ry :3DD004: 3D* -59.858694808 Ry :3D 004: 3D -58.592535047 Ry :4S 004: 4S -18.370826858 Ry :4PP004: 4P* -14.374016721 Ry :4P 004: 4P -13.116253150 Ry :4DD004: 4D* -6.567833180 Ry :4D 004: 4D -6.349717763 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843949 0.000000 14883.131468 14888.975417 :RTO002: 2 39.258345 0.000000 34991.573707 35030.832052 :RTO003: 3 15.200781 0.000000 304.050009 319.250791 :RTO004: 4 321.195088 0.000000 350518.816839 350840.011927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229678 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000392 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000902 :DIS : CHARGE DISTANCE ( 0.0007689 for atom 1 spin 1) 0.0003713 :BIG check (qbig,qrms,qtot) 0.256D-03 0.344D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10867 DISTAN 0.566D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.283D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.272D+01 :INFO : Block 5 0.190D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.9941 Expected 0.0277 Next 0.0176 All 0.9944 :INFO : Bounds 0.629D-01 0.200D+00 0.569D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 3.414 RED 0.994 PRED 0.028 NEXT 0.018 :INFO : DMIXM and Projections 0.629D-01 0.176D-01 :DIRP : |BROYD|= 0.802D-04 |PRATT|= 0.132D-03 ANGLE= 101.1 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.566D-03 ANGLE= 112.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.567 0.000 0.000 155.567 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.373 0.000 0.000 121.373 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.567 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.373 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.567000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.373000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85975 *10**21 V / m**2 V20 TOT/SRF= 0.74457 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42988 0.00000 0.00000 -0.42988 0.00000 0.00000 0.00000 -0.42988 0.00000 0.00000 -0.42988 0.00000 0.00000 0.00000 0.85975 0.00000 0.00000 0.85975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91433 *10**21 V / m**2 V20 TOT/SRF= -1.65786 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95717 0.00000 0.00000 0.95717 0.00000 0.00000 0.00000 0.95717 0.00000 0.00000 0.95717 0.00000 0.00000 0.00000 -1.91433 0.00000 0.00000 -1.91433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07963 *10**21 V / m**2 V20 TOT/SRF= 0.93499 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07963 0.00000 0.00000 1.07963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89570E-01 :EFG004: EFG = 3.38493 *10**21 V / m**2 V20 TOT/SRF= 2.93143 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69246 0.00000 0.00000 -1.69246 0.00000 0.00000 0.00000 -1.69246 0.00000 0.00000 -1.69246 0.00000 0.00000 0.00000 3.38493 0.00000 0.00000 3.38493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.982 0.000 0.000 740.982 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.102 0.000 0.000 884.102 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653787E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :DEN : DENSITY INTEGRALS = -19163.386543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454119 -3.3454119 -3.3413081 -3.3413081 -3.3356028 :EIG00006: -3.3347310 -1.9698433 -1.9696012 -1.9690272 -1.9690272 :EIG00011: -1.9689703 -1.9689703 -1.9688562 -1.9688363 -1.9679910 :EIG00016: -1.9679455 -1.7317277 -1.7150556 -0.7946317 -0.6965643 :EIG00021: -0.5455441 -0.5455441 -0.5190206 -0.5104803 -0.5104803 :EIG00026: -0.4259576 -0.2543322 -0.1731159 0.2467371 0.2829489 :EIG00031: 0.2857626 0.3036135 0.3036135 0.3384951 0.3384951 :EIG00036: 0.3438085 0.3942814 0.4135755 0.4135755 0.4138773 :EIG00041: 0.4138773 0.4917077 0.5297535 0.5303833 0.5572034 :EIG00046: 0.5572034 0.5721276 0.6798174 0.7546681 0.7546681 :EIG00051: 0.7580676 0.7831511 0.8342325 0.8353755 0.8365101 :EIG00056: 0.8477425 0.8477425 0.8567821 0.8567821 0.8585668 :EIG00061: 0.8620222 0.8665324 0.8665324 0.8738771 0.8823914 :EIG00066: 0.8823914 0.8998107 0.9360349 0.9629204 0.9929543 :EIG00071: 1.0102909 1.0599202 1.0797456 1.0869645 1.0869645 :EIG00076: 1.1075823 1.1075823 1.1828118 1.2506728 1.2506728 :EIG00081: 1.2673739 1.3575374 1.4377966 1.4616525 1.4616525 :EIG00086: 1.5269804 1.5309048 1.5705254 1.5767039 1.5767039 :EIG00091: 1.6784833 1.6784833 1.6930160 1.7608886 1.8689435 :EIG00096: 1.9086166 1.9086166 1.9480494 1.9673913 1.9673913 :EIG00101: 1.9685593 1.9909408 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421655 2.00000000 :BAN00039: 39 0.378674 0.441083 2.00000000 :BAN00040: 40 0.401102 0.442903 2.00000000 :BAN00041: 41 0.413597 0.460043 2.00000000 :BAN00042: 42 0.442155 0.496139 2.00000000 :BAN00043: 43 0.452328 0.529756 2.00000000 :BAN00044: 44 0.460511 0.547743 1.98172840 :BAN00045: 45 0.496125 0.558707 1.93262984 :BAN00046: 46 0.498102 0.558707 1.90569663 :BAN00047: 47 0.515975 0.658376 0.09577432 :BAN00048: 48 0.519455 0.681870 0.08417081 :BAN00049: 49 0.595169 0.754668 0.00000000 :BAN00050: 50 0.595627 0.754668 0.00000000 :BAN00051: 51 0.744129 0.835076 0.00000000 :BAN00052: 52 0.783151 0.836299 0.00000000 :BAN00053: 53 0.821940 0.841691 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2371 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.995775 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894291 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208591 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366118 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847943908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242009865 Ry :2S 001: 2S -59.165541493 Ry :2PP001: 2P* -50.867836205 Ry :2P 001: 2P -49.950406226 Ry :3S 001: 3S -5.834291732 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.407 0.000 0.000 -585.407 :1S 002: 1S -860.073985073 Ry :2S 002: 2S -108.206216339 Ry :2PP002: 2P* -96.562795068 Ry :2P 002: 2P -93.875507572 Ry :3S 002: 3S -12.963037142 Ry :3PP002: 3P* -9.051993912 Ry :3P 002: 3P -8.682942180 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545675275 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.730 0.000 0.000 -762.730 :1S 004: 1S -2844.676003469 Ry :2S 004: 2S -451.660170938 Ry :2PP004: 2P* -425.874479369 Ry :2P 004: 2P -395.509126424 Ry :3S 004: 3S -95.664966934 Ry :3PP004: 3P* -84.799010319 Ry :3P 004: 3P -78.880521572 Ry :3DD004: 3D* -59.858692239 Ry :3D 004: 3D -58.592532486 Ry :4S 004: 4S -18.370825006 Ry :4PP004: 4P* -14.374014897 Ry :4P 004: 4P -13.116251366 Ry :4DD004: 4D* -6.567831478 Ry :4D 004: 4D -6.349716074 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843955 0.000000 14883.131500 14888.975455 :RTO002: 2 39.258302 0.000000 34991.573565 35030.831867 :RTO003: 3 15.200779 0.000000 304.050008 319.250786 :RTO004: 4 321.195065 0.000000 350518.816181 350840.011246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229625 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005915 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000400 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000886 :DIS : CHARGE DISTANCE ( 0.0007754 for atom 1 spin 1) 0.0003739 :BIG check (qbig,qrms,qtot) 0.258D-03 0.347D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10877 DISTAN 0.573D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.286D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.263D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 1.0111 Expected 0.0176 Next 0.0116 All 1.0102 :INFO : Bounds 0.622D-01 0.200D+00 0.864D+01 0.622D-01 :DIRM : MEMORY 8/8 RESCALE 3.370 RED 1.011 PRED 0.018 NEXT 0.012 :INFO : DMIXM and Projections 0.622D-01 0.116D-01 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.131D-03 ANGLE= 115.0 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.565D-03 ANGLE= 117.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.575 0.000 0.000 155.575 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.372 0.000 0.000 121.372 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.575 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.372 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.575000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.372000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85937 *10**21 V / m**2 V20 TOT/SRF= 0.74424 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42968 0.00000 0.00000 -0.42968 0.00000 0.00000 0.00000 -0.42968 0.00000 0.00000 -0.42968 0.00000 0.00000 0.00000 0.85937 0.00000 0.00000 0.85937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91390 *10**21 V / m**2 V20 TOT/SRF= -1.65748 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95695 0.00000 0.00000 0.95695 0.00000 0.00000 0.00000 0.95695 0.00000 0.00000 0.95695 0.00000 0.00000 0.00000 -1.91390 0.00000 0.00000 -1.91390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07963 *10**21 V / m**2 V20 TOT/SRF= 0.93498 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07963 0.00000 0.00000 1.07963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89572E-01 :EFG004: EFG = 3.38541 *10**21 V / m**2 V20 TOT/SRF= 2.93185 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69270 0.00000 0.00000 -1.69270 0.00000 0.00000 0.00000 -1.69270 0.00000 0.00000 -1.69270 0.00000 0.00000 0.00000 3.38541 0.00000 0.00000 3.38541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.958 0.000 0.000 740.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.012 0.000 0.000 884.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :DEN : DENSITY INTEGRALS = -19163.387062 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454131 -3.3454131 -3.3413093 -3.3413093 -3.3356025 :EIG00006: -3.3347307 -1.9698422 -1.9696001 -1.9690263 -1.9690263 :EIG00011: -1.9689694 -1.9689694 -1.9688550 -1.9688352 -1.9679901 :EIG00016: -1.9679447 -1.7317250 -1.7150529 -0.7946294 -0.6965619 :EIG00021: -0.5455415 -0.5455415 -0.5190184 -0.5104778 -0.5104778 :EIG00026: -0.4259555 -0.2543325 -0.1731161 0.2467383 0.2829483 :EIG00031: 0.2857648 0.3036157 0.3036157 0.3384949 0.3384949 :EIG00036: 0.3438081 0.3942798 0.4135776 0.4135776 0.4138769 :EIG00041: 0.4138769 0.4917075 0.5297518 0.5303833 0.5572028 :EIG00046: 0.5572028 0.5721262 0.6798178 0.7546684 0.7546684 :EIG00051: 0.7580690 0.7831532 0.8342360 0.8353749 0.8365108 :EIG00056: 0.8477459 0.8477459 0.8567852 0.8567852 0.8585700 :EIG00061: 0.8620247 0.8665357 0.8665357 0.8738803 0.8823949 :EIG00066: 0.8823949 0.8998127 0.9360376 0.9629224 0.9929564 :EIG00071: 1.0102932 1.0599208 1.0797467 1.0869652 1.0869652 :EIG00076: 1.1075838 1.1075838 1.1828130 1.2506737 1.2506737 :EIG00081: 1.2673753 1.3575375 1.4377965 1.4616531 1.4616531 :EIG00086: 1.5269800 1.5309061 1.5705252 1.5767040 1.5767040 :EIG00091: 1.6784847 1.6784847 1.6930153 1.7608892 1.8689440 :EIG00096: 1.9086170 1.9086170 1.9480507 1.9673919 1.9673919 :EIG00101: 1.9685604 1.9909422 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421657 2.00000000 :BAN00039: 39 0.378673 0.441082 2.00000000 :BAN00040: 40 0.401104 0.442902 2.00000000 :BAN00041: 41 0.413599 0.460042 2.00000000 :BAN00042: 42 0.442154 0.496139 2.00000000 :BAN00043: 43 0.452328 0.529754 2.00000000 :BAN00044: 44 0.460511 0.547743 1.98172735 :BAN00045: 45 0.496124 0.558706 1.93263059 :BAN00046: 46 0.498101 0.558706 1.90569526 :BAN00047: 47 0.515973 0.658376 0.09577495 :BAN00048: 48 0.519454 0.681871 0.08417185 :BAN00049: 49 0.595168 0.754668 0.00000000 :BAN00050: 50 0.595626 0.754668 0.00000000 :BAN00051: 51 0.744130 0.835079 0.00000000 :BAN00052: 52 0.783153 0.836303 0.00000000 :BAN00053: 53 0.821943 0.841695 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.996242 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894322 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208604 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366122 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847873505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242012728 Ry :2S 001: 2S -59.165542367 Ry :2PP001: 2P* -50.867837309 Ry :2P 001: 2P -49.950407309 Ry :3S 001: 3S -5.834292331 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.388 0.000 0.000 -585.388 :1S 002: 1S -860.073983251 Ry :2S 002: 2S -108.206214759 Ry :2PP002: 2P* -96.562793449 Ry :2P 002: 2P -93.875505958 Ry :3S 002: 3S -12.963036081 Ry :3PP002: 3P* -9.051992861 Ry :3P 002: 3P -8.682941141 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545672586 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.651 0.000 0.000 -762.651 :1S 004: 1S -2844.675998384 Ry :2S 004: 2S -451.660165966 Ry :2PP004: 2P* -425.874474378 Ry :2P 004: 2P -395.509121441 Ry :3S 004: 3S -95.664962164 Ry :3PP004: 3P* -84.799005537 Ry :3P 004: 3P -78.880516806 Ry :3DD004: 3D* -59.858687439 Ry :3D 004: 3D -58.592527691 Ry :4S 004: 4S -18.370820856 Ry :4PP004: 4P* -14.374010785 Ry :4P 004: 4P -13.116247302 Ry :4DD004: 4D* -6.567827524 Ry :4D 004: 4D -6.349712137 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843968 0.000000 14883.131571 14888.975539 :RTO002: 2 39.258296 0.000000 34991.573505 35030.831800 :RTO003: 3 15.200778 0.000000 304.050007 319.250785 :RTO004: 4 321.194984 0.000000 350518.815795 350840.010778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000410 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000914 :DIS : CHARGE DISTANCE ( 0.0007832 for atom 1 spin 1) 0.0003775 :BIG check (qbig,qrms,qtot) 0.261D-03 0.349D-03 0.377D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.580D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.560D+00 :INFO : Block 3 0.977D+00 :INFO : Block 4 0.254D+01 :INFO : Block 5 0.184D+01 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.0120 Expected 0.0116 Next 0.0097 All 1.0115 :INFO : Bounds 0.615D-01 0.200D+00 0.103D+02 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 3.328 RED 1.012 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.615D-01 0.974D-02 :DIRP : |BROYD|= 0.949D-05 |PRATT|= 0.129D-03 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.307D-04 |PRATT|= 0.565D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.570 0.000 0.000 155.570 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.361 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.570 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.570000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.361000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85957 *10**21 V / m**2 V20 TOT/SRF= 0.74441 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42978 0.00000 0.00000 -0.42978 0.00000 0.00000 0.00000 -0.42978 0.00000 0.00000 -0.42978 0.00000 0.00000 0.00000 0.85957 0.00000 0.00000 0.85957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91398 *10**21 V / m**2 V20 TOT/SRF= -1.65755 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95699 0.00000 0.00000 0.95699 0.00000 0.00000 0.00000 0.95699 0.00000 0.00000 0.95699 0.00000 0.00000 0.00000 -1.91398 0.00000 0.00000 -1.91398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07961 *10**21 V / m**2 V20 TOT/SRF= 0.93497 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07961 0.00000 0.00000 1.07961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89571E-01 :EFG004: EFG = 3.38536 *10**21 V / m**2 V20 TOT/SRF= 2.93181 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69268 0.00000 0.00000 -1.69268 0.00000 0.00000 0.00000 -1.69268 0.00000 0.00000 -1.69268 0.00000 0.00000 0.00000 3.38536 0.00000 0.00000 3.38536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.975 0.000 0.000 740.975 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.017 0.000 0.000 884.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653795E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653795E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :DEN : DENSITY INTEGRALS = -19163.387076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454123 -3.3454123 -3.3413085 -3.3413085 -3.3356024 :EIG00006: -3.3347306 -1.9698426 -1.9696004 -1.9690266 -1.9690266 :EIG00011: -1.9689697 -1.9689697 -1.9688554 -1.9688355 -1.9679904 :EIG00016: -1.9679450 -1.7317253 -1.7150531 -0.7946296 -0.6965621 :EIG00021: -0.5455418 -0.5455418 -0.5190186 -0.5104780 -0.5104780 :EIG00026: -0.4259557 -0.2543324 -0.1731161 0.2467383 0.2829486 :EIG00031: 0.2857646 0.3036155 0.3036155 0.3384951 0.3384951 :EIG00036: 0.3438085 0.3942806 0.4135775 0.4135775 0.4138771 :EIG00041: 0.4138771 0.4917077 0.5297527 0.5303835 0.5572032 :EIG00046: 0.5572032 0.5721270 0.6798179 0.7546684 0.7546684 :EIG00051: 0.7580689 0.7831530 0.8342358 0.8353753 0.8365109 :EIG00056: 0.8477457 0.8477457 0.8567849 0.8567849 0.8585698 :EIG00061: 0.8620245 0.8665355 0.8665355 0.8738801 0.8823947 :EIG00066: 0.8823947 0.8998125 0.9360375 0.9629223 0.9929563 :EIG00071: 1.0102930 1.0599209 1.0797467 1.0869653 1.0869653 :EIG00076: 1.1075837 1.1075837 1.1828129 1.2506737 1.2506737 :EIG00081: 1.2673752 1.3575377 1.4377966 1.4616531 1.4616531 :EIG00086: 1.5269803 1.5309060 1.5705253 1.5767042 1.5767042 :EIG00091: 1.6784846 1.6784846 1.6930157 1.7608892 1.8689441 :EIG00096: 1.9086171 1.9086171 1.9480506 1.9673919 1.9673919 :EIG00101: 1.9685604 1.9909422 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421657 2.00000000 :BAN00039: 39 0.378673 0.441082 2.00000000 :BAN00040: 40 0.401104 0.442902 2.00000000 :BAN00041: 41 0.413599 0.460042 2.00000000 :BAN00042: 42 0.442154 0.496139 2.00000000 :BAN00043: 43 0.452328 0.529755 2.00000000 :BAN00044: 44 0.460511 0.547743 1.98172777 :BAN00045: 45 0.496124 0.558707 1.93263025 :BAN00046: 46 0.498101 0.558707 1.90569582 :BAN00047: 47 0.515974 0.658376 0.09577468 :BAN00048: 48 0.519455 0.681871 0.08417148 :BAN00049: 49 0.595169 0.754668 0.00000000 :BAN00050: 50 0.595627 0.754668 0.00000000 :BAN00051: 51 0.744130 0.835079 0.00000000 :BAN00052: 52 0.783153 0.836302 0.00000000 :BAN00053: 53 0.821943 0.841694 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.996034 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894327 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208604 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366105 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847870436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242010940 Ry :2S 001: 2S -59.165541484 Ry :2PP001: 2P* -50.867836315 Ry :2P 001: 2P -49.950406325 Ry :3S 001: 3S -5.834291796 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.400 0.000 0.000 -585.400 :1S 002: 1S -860.073983578 Ry :2S 002: 2S -108.206214974 Ry :2PP002: 2P* -96.562793675 Ry :2P 002: 2P -93.875506182 Ry :3S 002: 3S -12.963036414 Ry :3PP002: 3P* -9.051993196 Ry :3P 002: 3P -8.682941479 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545672719 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.656 0.000 0.000 -762.656 :1S 004: 1S -2844.675998156 Ry :2S 004: 2S -451.660165816 Ry :2PP004: 2P* -425.874474212 Ry :2P 004: 2P -395.509121280 Ry :3S 004: 3S -95.664962162 Ry :3PP004: 3P* -84.799005528 Ry :3P 004: 3P -78.880516804 Ry :3DD004: 3D* -59.858687417 Ry :3D 004: 3D -58.592527671 Ry :4S 004: 4S -18.370821012 Ry :4PP004: 4P* -14.374010944 Ry :4P 004: 4P -13.116247469 Ry :4DD004: 4D* -6.567827701 Ry :4D 004: 4D -6.349712317 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843963 0.000000 14883.131551 14888.975514 :RTO002: 2 39.258304 0.000000 34991.573498 35030.831802 :RTO003: 3 15.200778 0.000000 304.050007 319.250785 :RTO004: 4 321.194988 0.000000 350518.815740 350840.010728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212980 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005912 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000408 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000907 :DIS : CHARGE DISTANCE ( 0.0007800 for atom 1 spin 1) 0.0003757 :BIG check (qbig,qrms,qtot) 0.260D-03 0.348D-03 0.376D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10883 DISTAN 0.577D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.929D+00 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9955 Expected 0.0097 Next 0.0097 All 0.9954 :INFO : Bounds 0.618D-01 0.200D+00 0.103D+02 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 3.287 RED 0.996 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.618D-01 0.972D-02 :DIRP : |BROYD|= 0.903D-05 |PRATT|= 0.128D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.296D-04 |PRATT|= 0.565D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965246 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.575 0.000 0.000 155.575 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.361 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.575 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.575000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.361000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85976 *10**21 V / m**2 V20 TOT/SRF= 0.74458 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42988 0.00000 0.00000 -0.42988 0.00000 0.00000 0.00000 -0.42988 0.00000 0.00000 -0.42988 0.00000 0.00000 0.00000 0.85976 0.00000 0.00000 0.85976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91406 *10**21 V / m**2 V20 TOT/SRF= -1.65762 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95703 0.00000 0.00000 0.95703 0.00000 0.00000 0.00000 0.95703 0.00000 0.00000 0.95703 0.00000 0.00000 0.00000 -1.91406 0.00000 0.00000 -1.91406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89571E-01 :EFG004: EFG = 3.38532 *10**21 V / m**2 V20 TOT/SRF= 2.93177 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69266 0.00000 0.00000 -1.69266 0.00000 0.00000 0.00000 -1.69266 0.00000 0.00000 -1.69266 0.00000 0.00000 0.00000 3.38532 0.00000 0.00000 3.38532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.988 0.000 0.000 740.988 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.008 0.000 0.000 884.008 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :DEN : DENSITY INTEGRALS = -19163.387100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454116 -3.3454116 -3.3413078 -3.3413078 -3.3356024 :EIG00006: -3.3347306 -1.9698434 -1.9696012 -1.9690274 -1.9690274 :EIG00011: -1.9689704 -1.9689704 -1.9688562 -1.9688363 -1.9679911 :EIG00016: -1.9679457 -1.7317252 -1.7150531 -0.7946296 -0.6965621 :EIG00021: -0.5455418 -0.5455418 -0.5190186 -0.5104781 -0.5104781 :EIG00026: -0.4259556 -0.2543325 -0.1731164 0.2467384 0.2829486 :EIG00031: 0.2857646 0.3036155 0.3036155 0.3384952 0.3384952 :EIG00036: 0.3438089 0.3942814 0.4135775 0.4135775 0.4138772 :EIG00041: 0.4138772 0.4917079 0.5297536 0.5303835 0.5572034 :EIG00046: 0.5572034 0.5721279 0.6798179 0.7546683 0.7546683 :EIG00051: 0.7580689 0.7831530 0.8342359 0.8353756 0.8365109 :EIG00056: 0.8477458 0.8477458 0.8567850 0.8567850 0.8585699 :EIG00061: 0.8620246 0.8665356 0.8665356 0.8738802 0.8823948 :EIG00066: 0.8823948 0.8998124 0.9360376 0.9629223 0.9929563 :EIG00071: 1.0102929 1.0599210 1.0797466 1.0869654 1.0869654 :EIG00076: 1.1075838 1.1075838 1.1828129 1.2506737 1.2506737 :EIG00081: 1.2673752 1.3575378 1.4377966 1.4616532 1.4616532 :EIG00086: 1.5269804 1.5309060 1.5705253 1.5767044 1.5767044 :EIG00091: 1.6784846 1.6784846 1.6930159 1.7608893 1.8689442 :EIG00096: 1.9086172 1.9086172 1.9480506 1.9673919 1.9673919 :EIG00101: 1.9685604 1.9909424 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421657 2.00000000 :BAN00039: 39 0.378674 0.441083 2.00000000 :BAN00040: 40 0.401104 0.442903 2.00000000 :BAN00041: 41 0.413599 0.460043 2.00000000 :BAN00042: 42 0.442155 0.496140 2.00000000 :BAN00043: 43 0.452328 0.529756 2.00000000 :BAN00044: 44 0.460511 0.547743 1.98172821 :BAN00045: 45 0.496125 0.558707 1.93262993 :BAN00046: 46 0.498102 0.558707 1.90569643 :BAN00047: 47 0.515975 0.658376 0.09577437 :BAN00048: 48 0.519455 0.681871 0.08417107 :BAN00049: 49 0.595169 0.754668 0.00000000 :BAN00050: 50 0.595627 0.754668 0.00000000 :BAN00051: 51 0.744130 0.835079 0.00000000 :BAN00052: 52 0.783153 0.836302 0.00000000 :BAN00053: 53 0.821943 0.841695 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.995803 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823725 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894340 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208607 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366086 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847873611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242009735 Ry :2S 001: 2S -59.165540892 Ry :2PP001: 2P* -50.867835649 Ry :2P 001: 2P -49.950405666 Ry :3S 001: 3S -5.834291318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.409 0.000 0.000 -585.409 :1S 002: 1S -860.073984482 Ry :2S 002: 2S -108.206215739 Ry :2PP002: 2P* -96.562794456 Ry :2P 002: 2P -93.875506962 Ry :3S 002: 3S -12.963037199 Ry :3PP002: 3P* -9.051993980 Ry :3P 002: 3P -8.682942265 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545672706 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.649 0.000 0.000 -762.649 :1S 004: 1S -2844.675997421 Ry :2S 004: 2S -451.660165165 Ry :2PP004: 2P* -425.874473543 Ry :2P 004: 2P -395.509120617 Ry :3S 004: 3S -95.664961677 Ry :3PP004: 3P* -84.799005034 Ry :3P 004: 3P -78.880516320 Ry :3DD004: 3D* -59.858686909 Ry :3D 004: 3D -58.592527167 Ry :4S 004: 4S -18.370820748 Ry :4PP004: 4P* -14.374010689 Ry :4P 004: 4P -13.116247225 Ry :4DD004: 4D* -6.567827481 Ry :4D 004: 4D -6.349712100 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843958 0.000000 14883.131539 14888.975497 :RTO002: 2 39.258319 0.000000 34991.573495 35030.831814 :RTO003: 3 15.200778 0.000000 304.050007 319.250785 :RTO004: 4 321.194982 0.000000 350518.815678 350840.010660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229648 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212981 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965246 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000407 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0007764 for atom 1 spin 1) 0.0003737 :BIG check (qbig,qrms,qtot) 0.259D-03 0.346D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.574D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.287D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.582D+00 :INFO : Block 3 0.890D+00 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9947 Expected 0.0097 Next 0.0095 All 0.9947 :INFO : Bounds 0.621D-01 0.200D+00 0.105D+02 0.621D-01 :DIRM : MEMORY 8/8 RESCALE 3.250 RED 0.995 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.621D-01 0.953D-02 :DIRP : |BROYD|= 0.412D-05 |PRATT|= 0.126D-03 ANGLE= 149.7 DEGREES :DIRB : |BROYD|= 0.165D-04 |PRATT|= 0.564D-03 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237824 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.579 0.000 0.000 155.579 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.359 0.000 0.000 121.359 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.579 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.359 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.359000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85968 *10**21 V / m**2 V20 TOT/SRF= 0.74450 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42984 0.00000 0.00000 -0.42984 0.00000 0.00000 0.00000 -0.42984 0.00000 0.00000 -0.42984 0.00000 0.00000 0.00000 0.85968 0.00000 0.00000 0.85968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91402 *10**21 V / m**2 V20 TOT/SRF= -1.65759 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95701 0.00000 0.00000 0.95701 0.00000 0.00000 0.00000 0.95701 0.00000 0.00000 0.95701 0.00000 0.00000 0.00000 -1.91402 0.00000 0.00000 -1.91402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93497 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89571E-01 :EFG004: EFG = 3.38535 *10**21 V / m**2 V20 TOT/SRF= 2.93180 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69267 0.00000 0.00000 -1.69267 0.00000 0.00000 0.00000 -1.69267 0.00000 0.00000 -1.69267 0.00000 0.00000 0.00000 3.38535 0.00000 0.00000 3.38535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.983 0.000 0.000 740.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.016 0.000 0.000 884.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :DEN : DENSITY INTEGRALS = -19163.387105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19781 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454119 -3.3454119 -3.3413080 -3.3413080 -3.3356023 :EIG00006: -3.3347305 -1.9698427 -1.9696006 -1.9690267 -1.9690267 :EIG00011: -1.9689698 -1.9689698 -1.9688556 -1.9688357 -1.9679905 :EIG00016: -1.9679451 -1.7317253 -1.7150532 -0.7946297 -0.6965621 :EIG00021: -0.5455418 -0.5455418 -0.5190187 -0.5104781 -0.5104781 :EIG00026: -0.4259557 -0.2543323 -0.1731161 0.2467384 0.2829487 :EIG00031: 0.2857646 0.3036155 0.3036155 0.3384952 0.3384952 :EIG00036: 0.3438088 0.3942811 0.4135775 0.4135775 0.4138772 :EIG00041: 0.4138772 0.4917079 0.5297533 0.5303836 0.5572034 :EIG00046: 0.5572034 0.5721275 0.6798179 0.7546684 0.7546684 :EIG00051: 0.7580689 0.7831529 0.8342358 0.8353756 0.8365109 :EIG00056: 0.8477456 0.8477456 0.8567849 0.8567849 0.8585698 :EIG00061: 0.8620245 0.8665354 0.8665354 0.8738800 0.8823947 :EIG00066: 0.8823947 0.8998124 0.9360375 0.9629222 0.9929563 :EIG00071: 1.0102929 1.0599210 1.0797467 1.0869653 1.0869653 :EIG00076: 1.1075837 1.1075837 1.1828129 1.2506737 1.2506737 :EIG00081: 1.2673751 1.3575378 1.4377967 1.4616532 1.4616532 :EIG00086: 1.5269804 1.5309060 1.5705253 1.5767044 1.5767044 :EIG00091: 1.6784846 1.6784846 1.6930159 1.7608892 1.8689441 :EIG00096: 1.9086172 1.9086172 1.9480506 1.9673919 1.9673919 :EIG00101: 1.9685604 1.9909423 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421657 2.00000000 :BAN00039: 39 0.378674 0.441083 2.00000000 :BAN00040: 40 0.401104 0.442903 2.00000000 :BAN00041: 41 0.413599 0.460043 2.00000000 :BAN00042: 42 0.442155 0.496140 2.00000000 :BAN00043: 43 0.452328 0.529756 2.00000000 :BAN00044: 44 0.460512 0.547743 1.98172801 :BAN00045: 45 0.496125 0.558707 1.93263006 :BAN00046: 46 0.498102 0.558707 1.90569613 :BAN00047: 47 0.515974 0.658376 0.09577453 :BAN00048: 48 0.519455 0.681871 0.08417127 :BAN00049: 49 0.595169 0.754668 0.00000000 :BAN00050: 50 0.595627 0.754668 0.00000000 :BAN00051: 51 0.744130 0.835079 0.00000000 :BAN00052: 52 0.783153 0.836302 0.00000000 :BAN00053: 53 0.821943 0.841694 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.995916 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894331 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208605 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366095 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847865657 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242009864 Ry :2S 001: 2S -59.165540924 Ry :2PP001: 2P* -50.867835690 Ry :2P 001: 2P -49.950405706 Ry :3S 001: 3S -5.834291470 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.406 0.000 0.000 -585.406 :1S 002: 1S -860.073983644 Ry :2S 002: 2S -108.206214989 Ry :2PP002: 2P* -96.562793693 Ry :2P 002: 2P -93.875506200 Ry :3S 002: 3S -12.963036552 Ry :3PP002: 3P* -9.051993335 Ry :3P 002: 3P -8.682941621 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545672730 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.656 0.000 0.000 -762.656 :1S 004: 1S -2844.675997843 Ry :2S 004: 2S -451.660165556 Ry :2PP004: 2P* -425.874473941 Ry :2P 004: 2P -395.509121013 Ry :3S 004: 3S -95.664962007 Ry :3PP004: 3P* -84.799005367 Ry :3P 004: 3P -78.880516649 Ry :3DD004: 3D* -59.858687248 Ry :3D 004: 3D -58.592527504 Ry :4S 004: 4S -18.370820981 Ry :4PP004: 4P* -14.374010918 Ry :4P 004: 4P -13.116247448 Ry :4DD004: 4D* -6.567827692 Ry :4D 004: 4D -6.349712309 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843961 0.000000 14883.131540 14888.975500 :RTO002: 2 39.258309 0.000000 34991.573493 35030.831802 :RTO003: 3 15.200778 0.000000 304.050007 319.250785 :RTO004: 4 321.194988 0.000000 350518.815693 350840.010680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229634 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212981 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963996 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237824 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000407 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000904 :DIS : CHARGE DISTANCE ( 0.0007782 for atom 1 spin 1) 0.0003747 :BIG check (qbig,qrms,qtot) 0.259D-03 0.347D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.576D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.861D+00 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0030 Expected 0.0095 Next 0.0100 All 1.0029 :INFO : Bounds 0.620D-01 0.200D+00 0.100D+02 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 3.270 RED 1.003 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.620D-01 0.100D-01 :DIRP : |BROYD|= 0.422D-05 |PRATT|= 0.127D-03 ANGLE= 143.6 DEGREES :DIRB : |BROYD|= 0.155D-04 |PRATT|= 0.565D-03 ANGLE= 121.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236021 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.577 0.000 0.000 155.577 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.360 0.000 0.000 121.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.577 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.360000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.85954 *10**21 V / m**2 V20 TOT/SRF= 0.74439 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42977 0.00000 0.00000 -0.42977 0.00000 0.00000 0.00000 -0.42977 0.00000 0.00000 -0.42977 0.00000 0.00000 0.00000 0.85954 0.00000 0.00000 0.85954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91394 *10**21 V / m**2 V20 TOT/SRF= -1.65752 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95697 0.00000 0.00000 0.95697 0.00000 0.00000 0.00000 0.95697 0.00000 0.00000 0.95697 0.00000 0.00000 0.00000 -1.91394 0.00000 0.00000 -1.91394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93497 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89571E-01 :EFG004: EFG = 3.38537 *10**21 V / m**2 V20 TOT/SRF= 2.93182 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69269 0.00000 0.00000 -1.69269 0.00000 0.00000 0.00000 -1.69269 0.00000 0.00000 -1.69269 0.00000 0.00000 0.00000 3.38537 0.00000 0.00000 3.38537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.987 0.000 0.000 740.987 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.016 0.000 0.000 884.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990169E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653797E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653797E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :DEN : DENSITY INTEGRALS = -19163.387167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19782 -0.28861 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63648 0.19782 -0.83430 v5,v5c,v5x -1.04921 -0.28861 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454122 -3.3454122 -3.3413084 -3.3413084 -3.3356021 :EIG00006: -3.3347303 -1.9698423 -1.9696001 -1.9690263 -1.9690263 :EIG00011: -1.9689693 -1.9689693 -1.9688551 -1.9688352 -1.9679901 :EIG00016: -1.9679446 -1.7317251 -1.7150530 -0.7946295 -0.6965619 :EIG00021: -0.5455417 -0.5455417 -0.5190185 -0.5104779 -0.5104779 :EIG00026: -0.4259555 -0.2543324 -0.1731160 0.2467385 0.2829487 :EIG00031: 0.2857648 0.3036157 0.3036157 0.3384952 0.3384952 :EIG00036: 0.3438086 0.3942806 0.4135777 0.4135777 0.4138771 :EIG00041: 0.4138771 0.4917079 0.5297528 0.5303836 0.5572033 :EIG00046: 0.5572033 0.5721271 0.6798180 0.7546685 0.7546685 :EIG00051: 0.7580690 0.7831531 0.8342360 0.8353754 0.8365109 :EIG00056: 0.8477458 0.8477458 0.8567851 0.8567851 0.8585699 :EIG00061: 0.8620247 0.8665356 0.8665356 0.8738802 0.8823949 :EIG00066: 0.8823949 0.8998126 0.9360376 0.9629224 0.9929564 :EIG00071: 1.0102931 1.0599209 1.0797468 1.0869653 1.0869653 :EIG00076: 1.1075838 1.1075838 1.1828131 1.2506738 1.2506738 :EIG00081: 1.2673752 1.3575378 1.4377967 1.4616532 1.4616532 :EIG00086: 1.5269803 1.5309061 1.5705253 1.5767043 1.5767043 :EIG00091: 1.6784847 1.6784847 1.6930158 1.7608893 1.8689441 :EIG00096: 1.9086171 1.9086171 1.9480507 1.9673920 1.9673920 :EIG00101: 1.9685605 1.9909424 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370204 0.421657 2.00000000 :BAN00039: 39 0.378673 0.441083 2.00000000 :BAN00040: 40 0.401104 0.442903 2.00000000 :BAN00041: 41 0.413599 0.460042 2.00000000 :BAN00042: 42 0.442154 0.496140 2.00000000 :BAN00043: 43 0.452328 0.529755 2.00000000 :BAN00044: 44 0.460512 0.547743 1.98172765 :BAN00045: 45 0.496124 0.558707 1.93263024 :BAN00046: 46 0.498101 0.558707 1.90569563 :BAN00047: 47 0.515974 0.658376 0.09577483 :BAN00048: 48 0.519455 0.681871 0.08417166 :BAN00049: 49 0.595169 0.754669 0.00000000 :BAN00050: 50 0.595627 0.754669 0.00000000 :BAN00051: 51 0.744130 0.835079 0.00000000 :BAN00052: 52 0.783153 0.836303 0.00000000 :BAN00053: 53 0.821943 0.841695 0.00000000 Energy to separate low and high energystates: 0.16830 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.996098 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823723 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1141 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894313 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208606 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366103 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847855319 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242009236 Ry :2S 001: 2S -59.165540487 Ry :2PP001: 2P* -50.867835222 Ry :2P 001: 2P -49.950405241 Ry :3S 001: 3S -5.834291593 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.408 0.000 0.000 -585.408 :1S 002: 1S -860.073982960 Ry :2S 002: 2S -108.206214381 Ry :2PP002: 2P* -96.562793073 Ry :2P 002: 2P -93.875505582 Ry :3S 002: 3S -12.963036061 Ry :3PP002: 3P* -9.051992846 Ry :3P 002: 3P -8.682941135 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545672483 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.655 0.000 0.000 -762.655 :1S 004: 1S -2844.675997559 Ry :2S 004: 2S -451.660165290 Ry :2PP004: 2P* -425.874473670 Ry :2P 004: 2P -395.509120744 Ry :3S 004: 3S -95.664961776 Ry :3PP004: 3P* -84.799005134 Ry :3P 004: 3P -78.880516418 Ry :3DD004: 3D* -59.858687012 Ry :3D 004: 3D -58.592527269 Ry :4S 004: 4S -18.370820784 Ry :4PP004: 4P* -14.374010721 Ry :4P 004: 4P -13.116247253 Ry :4DD004: 4D* -6.567827499 Ry :4D 004: 4D -6.349712117 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843964 0.000000 14883.131520 14888.975484 :RTO002: 2 39.258302 0.000000 34991.573492 35030.831794 :RTO003: 3 15.200778 0.000000 304.050007 319.250784 :RTO004: 4 321.194986 0.000000 350518.815678 350840.010665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229623 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236021 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005912 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0007805 for atom 1 spin 1) 0.0003758 :BIG check (qbig,qrms,qtot) 0.260D-03 0.348D-03 0.376D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.577D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.838D+00 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.183D+01 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0026 Expected 0.0100 Next 0.0075 All 1.0024 :INFO : Bounds 0.618D-01 0.200D+00 0.133D+02 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 3.325 RED 1.003 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.618D-01 0.754D-02 :DIRP : |BROYD|= 0.708D-04 |PRATT|= 0.129D-03 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.565D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237901 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235874 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.579 0.000 0.000 155.579 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.361 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.579 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.361000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.86143 *10**21 V / m**2 V20 TOT/SRF= 0.74602 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43071 0.00000 0.00000 -0.43071 0.00000 0.00000 0.00000 -0.43071 0.00000 0.00000 -0.43071 0.00000 0.00000 0.00000 0.86143 0.00000 0.00000 0.86143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91478 *10**21 V / m**2 V20 TOT/SRF= -1.65825 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95739 0.00000 0.00000 0.95739 0.00000 0.00000 0.00000 0.95739 0.00000 0.00000 0.95739 0.00000 0.00000 0.00000 -1.91478 0.00000 0.00000 -1.91478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07956 *10**21 V / m**2 V20 TOT/SRF= 0.93492 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53978 0.00000 0.00000 -0.53978 0.00000 0.00000 0.00000 -0.53978 0.00000 0.00000 -0.53978 0.00000 0.00000 0.00000 1.07956 0.00000 0.00000 1.07956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89568E-01 :EFG004: EFG = 3.38494 *10**21 V / m**2 V20 TOT/SRF= 2.93145 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69247 0.00000 0.00000 -1.69247 0.00000 0.00000 0.00000 -1.69247 0.00000 0.00000 -1.69247 0.00000 0.00000 0.00000 3.38494 0.00000 0.00000 3.38494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.986 0.000 0.000 740.986 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.040 0.000 0.000 884.040 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653798E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653798E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :DEN : DENSITY INTEGRALS = -19163.386455 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28860 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04920 -0.28860 -0.76060 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3454050 -3.3454050 -3.3413012 -3.3413012 -3.3356030 :EIG00006: -3.3347312 -1.9698489 -1.9696068 -1.9690327 -1.9690327 :EIG00011: -1.9689757 -1.9689757 -1.9688617 -1.9688419 -1.9679964 :EIG00016: -1.9679509 -1.7317282 -1.7150561 -0.7946325 -0.6965651 :EIG00021: -0.5455448 -0.5455448 -0.5190212 -0.5104811 -0.5104811 :EIG00026: -0.4259581 -0.2543315 -0.1731169 0.2467374 0.2829500 :EIG00031: 0.2857616 0.3036127 0.3036127 0.3384970 0.3384970 :EIG00036: 0.3438122 0.3942894 0.4135752 0.4135752 0.4138791 :EIG00041: 0.4138791 0.4917096 0.5297616 0.5303843 0.5572064 :EIG00046: 0.5572064 0.5721358 0.6798174 0.7546681 0.7546681 :EIG00051: 0.7580674 0.7831507 0.8342327 0.8353790 0.8365106 :EIG00056: 0.8477426 0.8477426 0.8567821 0.8567821 0.8585667 :EIG00061: 0.8620223 0.8665326 0.8665326 0.8738771 0.8823916 :EIG00066: 0.8823916 0.8998096 0.9360357 0.9629199 0.9929546 :EIG00071: 1.0102899 1.0599221 1.0797450 1.0869657 1.0869657 :EIG00076: 1.1075826 1.1075826 1.1828113 1.2506728 1.2506728 :EIG00081: 1.2673740 1.3575385 1.4377965 1.4616532 1.4616532 :EIG00086: 1.5269826 1.5309042 1.5705263 1.5767062 1.5767062 :EIG00091: 1.6784828 1.6784828 1.6930188 1.7608895 1.8689445 :EIG00096: 1.9086179 1.9086179 1.9480493 1.9673912 1.9673912 :EIG00101: 1.9685598 1.9909420 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370206 0.421655 2.00000000 :BAN00039: 39 0.378677 0.441086 2.00000000 :BAN00040: 40 0.401102 0.442906 2.00000000 :BAN00041: 41 0.413596 0.460049 2.00000000 :BAN00042: 42 0.442159 0.496141 2.00000000 :BAN00043: 43 0.452330 0.529764 2.00000000 :BAN00044: 44 0.460512 0.547743 1.98173263 :BAN00045: 45 0.496131 0.558710 1.93262663 :BAN00046: 46 0.498106 0.558710 1.90570232 :BAN00047: 47 0.515980 0.658377 0.09577129 :BAN00048: 48 0.519459 0.681871 0.08416713 :BAN00049: 49 0.595174 0.754668 0.00000000 :BAN00050: 50 0.595632 0.754668 0.00000000 :BAN00051: 51 0.744129 0.835076 0.00000000 :BAN00052: 52 0.783151 0.836299 0.00000000 :BAN00053: 53 0.821940 0.841691 0.00000000 Energy to separate low and high energystates: 0.16831 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04173 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.2005 0.0260 2.1174 4.3042 0.0000 1.3109 1.2919 1.1586 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2371 6.0620 -3.3025 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1286 0.4813 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.993623 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4785 :VZZ002: EFG INSIDE SPHERE 2 = -1.894538 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208600 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498915 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.365966 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847943160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242011418 Ry :2S 001: 2S -59.165542442 Ry :2PP001: 2P* -50.867837308 Ry :2P 001: 2P -49.950407313 Ry :3S 001: 3S -5.834287497 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.419 0.000 0.000 -585.419 :1S 002: 1S -860.073992381 Ry :2S 002: 2S -108.206222512 Ry :2PP002: 2P* -96.562801395 Ry :2P 002: 2P -93.875513879 Ry :3S 002: 3S -12.963042807 Ry :3PP002: 3P* -9.051999573 Ry :3P 002: 3P -8.682947836 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545675626 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.679 0.000 0.000 -762.679 :1S 004: 1S -2844.676000984 Ry :2S 004: 2S -451.660168674 Ry :2PP004: 2P* -425.874477065 Ry :2P 004: 2P -395.509124135 Ry :3S 004: 3S -95.664965052 Ry :3PP004: 3P* -84.799008416 Ry :3P 004: 3P -78.880519695 Ry :3DD004: 3D* -59.858690303 Ry :3D 004: 3D -58.592530558 Ry :4S 004: 4S -18.370823972 Ry :4PP004: 4P* -14.374013908 Ry :4P 004: 4P -13.116250436 Ry :4DD004: 4D* -6.567830675 Ry :4D 004: 4D -6.349715291 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843901 0.000000 14883.131721 14888.975623 :RTO002: 2 39.258410 0.000000 34991.573477 35030.831887 :RTO003: 3 15.200779 0.000000 304.050007 319.250785 :RTO004: 4 321.195027 0.000000 350518.815728 350840.010755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213009 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237901 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235874 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000861 :DIS : CHARGE DISTANCE ( 0.0007404 for atom 1 spin 1) 0.0003563 :BIG check (qbig,qrms,qtot) 0.247D-03 0.330D-03 0.356D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.548D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.273D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.591D+00 :INFO : Block 3 0.811D+00 :INFO : Block 4 0.266D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9489 Expected 0.0075 Next 0.0752 All 0.9485 :INFO : Bounds 0.652D-01 0.200D+00 0.133D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.949 PRED 0.008 NEXT 0.075 :INFO : DMIXM and Projections 0.652D-01 0.752D-01 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.146D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.506D-02 |PRATT|= 0.569D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.567 0.000 0.000 155.567 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.361 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.567 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.567000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.361000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.89453 *10**21 V / m**2 V20 TOT/SRF= 0.77469 -0.03408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44727 0.00000 0.00000 -0.44727 0.00000 0.00000 0.00000 -0.44727 0.00000 0.00000 -0.44727 0.00000 0.00000 0.00000 0.89453 0.00000 0.00000 0.89453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92954 *10**21 V / m**2 V20 TOT/SRF= -1.67103 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96477 0.00000 0.00000 0.96477 0.00000 0.00000 0.00000 0.96477 0.00000 0.00000 0.96477 0.00000 0.00000 0.00000 -1.92954 0.00000 0.00000 -1.92954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07869 *10**21 V / m**2 V20 TOT/SRF= 0.93417 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07869 0.00000 0.00000 1.07869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37692 *10**21 V / m**2 V20 TOT/SRF= 2.92450 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68846 0.00000 0.00000 -1.68846 0.00000 0.00000 0.00000 -1.68846 0.00000 0.00000 -1.68846 0.00000 0.00000 0.00000 3.37692 0.00000 0.00000 3.37692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.949 0.000 0.000 740.949 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.637 0.000 0.000 884.637 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981752E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216267E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216267E-02 :DEN : DENSITY INTEGRALS = -19163.373540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452727 -3.3452727 -3.3411690 -3.3411690 -3.3356136 :EIG00006: -3.3347419 -1.9699611 -1.9697190 -1.9691399 -1.9691399 :EIG00011: -1.9690830 -1.9690830 -1.9689738 -1.9689539 -1.9681024 :EIG00016: -1.9680569 -1.7317884 -1.7151161 -0.7946909 -0.6966261 :EIG00021: -0.5456057 -0.5456057 -0.5190735 -0.5105418 -0.5105418 :EIG00026: -0.4260074 -0.2543135 -0.1731289 0.2467176 0.2829766 :EIG00031: 0.2857017 0.3035567 0.3035567 0.3385320 0.3385320 :EIG00036: 0.3438775 0.3944513 0.4135289 0.4135289 0.4139177 :EIG00041: 0.4139177 0.4917442 0.5299224 0.5304000 0.5572655 :EIG00046: 0.5572655 0.5722958 0.6798071 0.7546627 0.7546627 :EIG00051: 0.7580366 0.7831051 0.8341670 0.8354454 0.8365052 :EIG00056: 0.8476790 0.8476790 0.8567224 0.8567224 0.8585029 :EIG00061: 0.8619752 0.8664726 0.8664726 0.8738159 0.8823264 :EIG00066: 0.8823264 0.8997512 0.9359977 0.9628728 0.9929196 :EIG00071: 1.0102297 1.0599436 1.0797110 1.0869723 1.0869723 :EIG00076: 1.1075589 1.1075589 1.1827780 1.2506548 1.2506548 :EIG00081: 1.2673505 1.3575516 1.4377948 1.4616521 1.4616521 :EIG00086: 1.5270253 1.5308675 1.5705454 1.5767405 1.5767405 :EIG00091: 1.6784473 1.6784473 1.6930762 1.7608937 1.8689502 :EIG00096: 1.9086322 1.9086322 1.9480222 1.9673779 1.9673779 :EIG00101: 1.9685464 1.9909344 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421607 2.00000000 :BAN00039: 39 0.378741 0.441146 2.00000000 :BAN00040: 40 0.401055 0.442982 2.00000000 :BAN00041: 41 0.413549 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496177 2.00000000 :BAN00043: 43 0.452359 0.529925 2.00000000 :BAN00044: 44 0.460519 0.547752 1.98182180 :BAN00045: 45 0.496260 0.558768 1.93256031 :BAN00046: 46 0.498185 0.558768 1.90581814 :BAN00047: 47 0.516087 0.658399 0.09571039 :BAN00048: 48 0.519540 0.681870 0.08408936 :BAN00049: 49 0.595276 0.754663 0.00000000 :BAN00050: 50 0.595733 0.754663 0.00000000 :BAN00051: 51 0.744120 0.835018 0.00000000 :BAN00052: 52 0.783105 0.836235 0.00000000 :BAN00053: 53 0.821891 0.841629 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1174 4.3042 0.0000 1.3111 1.2912 1.1583 2.4393 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1279 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.949980 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824094 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4682 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.898523 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208472 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499017 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.363565 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849346071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8035836149 = 26.2196434226 sum_i Sigma_oo(i)*n(i)/2= 82.1690583812 *n/2= 82.1729960455 :EORB -0.64229183684 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242043313 Ry :2S 001: 2S -59.165571506 Ry :2PP001: 2P* -50.867868566 Ry :2P 001: 2P -49.950438337 Ry :3S 001: 3S -5.834209342 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.616 0.000 0.000 -585.616 :1S 002: 1S -860.074148748 Ry :2S 002: 2S -108.206357244 Ry :2PP002: 2P* -96.562939295 Ry :2P 002: 2P -93.875651363 Ry :3S 002: 3S -12.963156162 Ry :3PP002: 3P* -9.052112613 Ry :3P 002: 3P -8.683060472 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545734326 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.234 0.000 0.000 -763.234 :1S 004: 1S -2844.676072286 Ry :2S 004: 2S -451.660239062 Ry :2PP004: 2P* -425.874547687 Ry :2P 004: 2P -395.509194674 Ry :3S 004: 3S -95.665033088 Ry :3PP004: 3P* -84.799076565 Ry :3P 004: 3P -78.880587722 Ry :3DD004: 3D* -59.858758670 Ry :3D 004: 3D -58.592598881 Ry :4S 004: 4S -18.370889150 Ry :4PP004: 4P* -14.374078969 Ry :4P 004: 4P -13.116315328 Ry :4DD004: 4D* -6.567895235 Ry :4D 004: 4D -6.349779794 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842753 0.000000 14883.135191 14888.977944 :RTO002: 2 39.260254 0.000000 34991.573192 35030.833446 :RTO003: 3 15.200796 0.000000 304.050002 319.250797 :RTO004: 4 321.195955 0.000000 350518.816909 350840.012864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233333 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965063 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000311 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0000311 for atom 2 spin 1) 0.0000129 :BIG check (qbig,qrms,qtot) 0.104D-04 0.119D-04 0.129D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10931 DISTAN 0.797D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.153D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.776D+00 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.198D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.1102 Expected 0.0752 Next 0.9985 All 0.0646 :INFO : Bounds 0.130D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.472 RED 0.110 PRED 0.075 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.302D-04 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.562D-04 |PRATT|= 0.562D-04 ANGLE= 4.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468545 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233290 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965040 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445248 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.333 0.000 0.000 155.333 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.403 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.333 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.403000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.89420 *10**21 V / m**2 V20 TOT/SRF= 0.77440 -0.03408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44710 0.00000 0.00000 -0.44710 0.00000 0.00000 0.00000 -0.44710 0.00000 0.00000 -0.44710 0.00000 0.00000 0.00000 0.89420 0.00000 0.00000 0.89420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92985 *10**21 V / m**2 V20 TOT/SRF= -1.67130 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96492 0.00000 0.00000 0.96492 0.00000 0.00000 0.00000 0.96492 0.00000 0.00000 0.96492 0.00000 0.00000 0.00000 -1.92985 0.00000 0.00000 -1.92985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07870 *10**21 V / m**2 V20 TOT/SRF= 0.93418 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07870 0.00000 0.00000 1.07870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37680 *10**21 V / m**2 V20 TOT/SRF= 2.92439 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68840 0.00000 0.00000 -1.68840 0.00000 0.00000 0.00000 -1.68840 0.00000 0.00000 -1.68840 0.00000 0.00000 0.00000 3.37680 0.00000 0.00000 3.37680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.930 0.000 0.000 740.930 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.584 0.000 0.000 884.584 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216271E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216271E-02 :DEN : DENSITY INTEGRALS = -19163.373834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452730 -3.3452730 -3.3411693 -3.3411693 -3.3356134 :EIG00006: -3.3347417 -1.9699578 -1.9697157 -1.9691366 -1.9691366 :EIG00011: -1.9690797 -1.9690797 -1.9689705 -1.9689506 -1.9680990 :EIG00016: -1.9680535 -1.7317885 -1.7151162 -0.7946905 -0.6966254 :EIG00021: -0.5456058 -0.5456058 -0.5190736 -0.5105419 -0.5105419 :EIG00026: -0.4260073 -0.2543135 -0.1731289 0.2467178 0.2829764 :EIG00031: 0.2857021 0.3035572 0.3035572 0.3385320 0.3385320 :EIG00036: 0.3438774 0.3944510 0.4135294 0.4135294 0.4139177 :EIG00041: 0.4139177 0.4917443 0.5299220 0.5304001 0.5572654 :EIG00046: 0.5572654 0.5722955 0.6798071 0.7546626 0.7546626 :EIG00051: 0.7580365 0.7831049 0.8341670 0.8354452 0.8365052 :EIG00056: 0.8476789 0.8476789 0.8567223 0.8567223 0.8585028 :EIG00061: 0.8619750 0.8664725 0.8664725 0.8738159 0.8823264 :EIG00066: 0.8823264 0.8997510 0.9359977 0.9628728 0.9929196 :EIG00071: 1.0102296 1.0599436 1.0797110 1.0869722 1.0869722 :EIG00076: 1.1075589 1.1075589 1.1827781 1.2506548 1.2506548 :EIG00081: 1.2673505 1.3575514 1.4377947 1.4616521 1.4616521 :EIG00086: 1.5270251 1.5308674 1.5705452 1.5767402 1.5767402 :EIG00091: 1.6784474 1.6784474 1.6930760 1.7608935 1.8689501 :EIG00096: 1.9086319 1.9086319 1.9480221 1.9673779 1.9673779 :EIG00101: 1.9685463 1.9909344 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421608 2.00000000 :BAN00039: 39 0.378741 0.441146 2.00000000 :BAN00040: 40 0.401056 0.442981 2.00000000 :BAN00041: 41 0.413550 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496177 2.00000000 :BAN00043: 43 0.452359 0.529925 2.00000000 :BAN00044: 44 0.460519 0.547752 1.98182143 :BAN00045: 45 0.496260 0.558768 1.93256026 :BAN00046: 46 0.498185 0.558768 1.90581753 :BAN00047: 47 0.516087 0.658399 0.09571085 :BAN00048: 48 0.519539 0.681870 0.08408993 :BAN00049: 49 0.595276 0.754663 0.00000000 :BAN00050: 50 0.595733 0.754663 0.00000000 :BAN00051: 51 0.744120 0.835018 0.00000000 :BAN00052: 52 0.783105 0.836235 0.00000000 :BAN00053: 53 0.821890 0.841629 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.870877 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883591 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208948 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498934 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370515 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848031834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242045456 Ry :2S 001: 2S -59.165572518 Ry :2PP001: 2P* -50.867869724 Ry :2P 001: 2P -49.950439482 Ry :3S 001: 3S -5.834209487 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.604 0.000 0.000 -585.604 :1S 002: 1S -860.074139142 Ry :2S 002: 2S -108.206349367 Ry :2PP002: 2P* -96.562931093 Ry :2P 002: 2P -93.875643203 Ry :3S 002: 3S -12.963152522 Ry :3PP002: 3P* -9.052109013 Ry :3P 002: 3P -8.683056951 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733264 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.186 0.000 0.000 -763.186 :1S 004: 1S -2844.676071538 Ry :2S 004: 2S -451.660238494 Ry :2PP004: 2P* -425.874547080 Ry :2P 004: 2P -395.509194082 Ry :3S 004: 3S -95.665032838 Ry :3PP004: 3P* -84.799076301 Ry :3P 004: 3P -78.880587472 Ry :3DD004: 3D* -59.858758379 Ry :3D 004: 3D -58.592598595 Ry :4S 004: 4S -18.370889132 Ry :4PP004: 4P* -14.374078954 Ry :4P 004: 4P -13.116315320 Ry :4DD004: 4D* -6.567895237 Ry :4D 004: 4D -6.349779799 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843016 0.000000 14883.135071 14888.978087 :RTO002: 2 39.262097 0.000000 34991.573172 35030.835269 :RTO003: 3 15.200786 0.000000 304.050002 319.250788 :RTO004: 4 321.195533 0.000000 350518.816738 350840.012272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232877 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213261 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468545 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233290 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965040 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0011021 for atom 1 spin 1) 0.0003171 :BIG check (qbig,qrms,qtot) 0.367D-03 0.392D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10927 DISTAN 0.426D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.446D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.802D+00 :INFO : Block 4 0.253D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 20.9216 Expected 0.9985 Next 0.0406 All 24.5454 :INFO : Bounds 0.501D-01 0.200D+00 0.246D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.561 RED 20.922 PRED 0.999 NEXT 0.041 :INFO : DMIXM and Projections 0.501D-01 0.406D-01 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.826D-04 ANGLE= 110.2 DEGREES :DIRB : |BROYD|= 0.294D-04 |PRATT|= 0.695D-03 ANGLE= 96.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233290 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.326 0.000 0.000 155.326 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.326 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.326000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.89435 *10**21 V / m**2 V20 TOT/SRF= 0.77453 -0.03408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44717 0.00000 0.00000 -0.44717 0.00000 0.00000 0.00000 -0.44717 0.00000 0.00000 -0.44717 0.00000 0.00000 0.00000 0.89435 0.00000 0.00000 0.89435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92969 *10**21 V / m**2 V20 TOT/SRF= -1.67116 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96485 0.00000 0.00000 0.96485 0.00000 0.00000 0.00000 0.96485 0.00000 0.00000 0.96485 0.00000 0.00000 0.00000 -1.92969 0.00000 0.00000 -1.92969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07870 *10**21 V / m**2 V20 TOT/SRF= 0.93418 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07870 0.00000 0.00000 1.07870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37685 *10**21 V / m**2 V20 TOT/SRF= 2.92444 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68842 0.00000 0.00000 -1.68842 0.00000 0.00000 0.00000 -1.68842 0.00000 0.00000 -1.68842 0.00000 0.00000 0.00000 3.37685 0.00000 0.00000 3.37685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.939 0.000 0.000 740.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.611 0.000 0.000 884.611 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653826E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653826E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216269E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216269E-02 :DEN : DENSITY INTEGRALS = -19163.373676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452731 -3.3452731 -3.3411694 -3.3411694 -3.3356136 :EIG00006: -3.3347419 -1.9699594 -1.9697173 -1.9691382 -1.9691382 :EIG00011: -1.9690813 -1.9690813 -1.9689721 -1.9689522 -1.9681006 :EIG00016: -1.9680552 -1.7317884 -1.7151161 -0.7946907 -0.6966257 :EIG00021: -0.5456057 -0.5456057 -0.5190735 -0.5105419 -0.5105419 :EIG00026: -0.4260074 -0.2543135 -0.1731289 0.2467177 0.2829764 :EIG00031: 0.2857019 0.3035570 0.3035570 0.3385319 0.3385319 :EIG00036: 0.3438774 0.3944509 0.4135292 0.4135292 0.4139176 :EIG00041: 0.4139176 0.4917441 0.5299220 0.5303999 0.5572653 :EIG00046: 0.5572653 0.5722954 0.6798071 0.7546626 0.7546626 :EIG00051: 0.7580365 0.7831050 0.8341670 0.8354452 0.8365052 :EIG00056: 0.8476789 0.8476789 0.8567223 0.8567223 0.8585029 :EIG00061: 0.8619751 0.8664726 0.8664726 0.8738159 0.8823264 :EIG00066: 0.8823264 0.8997511 0.9359977 0.9628728 0.9929196 :EIG00071: 1.0102297 1.0599436 1.0797110 1.0869722 1.0869722 :EIG00076: 1.1075589 1.1075589 1.1827780 1.2506548 1.2506548 :EIG00081: 1.2673505 1.3575515 1.4377948 1.4616521 1.4616521 :EIG00086: 1.5270251 1.5308674 1.5705453 1.5767403 1.5767403 :EIG00091: 1.6784474 1.6784474 1.6930760 1.7608935 1.8689501 :EIG00096: 1.9086320 1.9086320 1.9480221 1.9673778 1.9673778 :EIG00101: 1.9685463 1.9909343 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421608 2.00000000 :BAN00039: 39 0.378741 0.441146 2.00000000 :BAN00040: 40 0.401056 0.442981 2.00000000 :BAN00041: 41 0.413549 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496177 2.00000000 :BAN00043: 43 0.452359 0.529924 2.00000000 :BAN00044: 44 0.460519 0.547752 1.98182155 :BAN00045: 45 0.496260 0.558768 1.93256041 :BAN00046: 46 0.498185 0.558768 1.90581778 :BAN00047: 47 0.516087 0.658399 0.09571063 :BAN00048: 48 0.519539 0.681870 0.08408962 :BAN00049: 49 0.595275 0.754663 0.00000000 :BAN00050: 50 0.595733 0.754663 0.00000000 :BAN00051: 51 0.744120 0.835018 0.00000000 :BAN00052: 52 0.783105 0.836235 0.00000000 :BAN00053: 53 0.821890 0.841629 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.870813 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824048 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883585 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208946 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498933 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370516 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848072073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242044546 Ry :2S 001: 2S -59.165572191 Ry :2PP001: 2P* -50.867869321 Ry :2P 001: 2P -49.950439086 Ry :3S 001: 3S -5.834209639 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.610 0.000 0.000 -585.610 :1S 002: 1S -860.074143934 Ry :2S 002: 2S -108.206353306 Ry :2PP002: 2P* -96.562935193 Ry :2P 002: 2P -93.875647283 Ry :3S 002: 3S -12.963154317 Ry :3PP002: 3P* -9.052110787 Ry :3P 002: 3P -8.683058685 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733804 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.211 0.000 0.000 -763.211 :1S 004: 1S -2844.676071950 Ry :2S 004: 2S -451.660238811 Ry :2PP004: 2P* -425.874547417 Ry :2P 004: 2P -395.509194411 Ry :3S 004: 3S -95.665032990 Ry :3PP004: 3P* -84.799076461 Ry :3P 004: 3P -78.880587624 Ry :3DD004: 3D* -59.858758553 Ry :3D 004: 3D -58.592598766 Ry :4S 004: 4S -18.370889153 Ry :4PP004: 4P* -14.374078973 Ry :4P 004: 4P -13.116315334 Ry :4DD004: 4D* -6.567895243 Ry :4D 004: 4D -6.349779804 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843017 0.000000 14883.135126 14888.978143 :RTO002: 2 39.262105 0.000000 34991.573186 35030.835291 :RTO003: 3 15.200787 0.000000 304.050002 319.250789 :RTO004: 4 321.195529 0.000000 350518.816841 350840.012370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213270 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233290 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000611 :DIS : CHARGE DISTANCE ( 0.0011033 for atom 1 spin 1) 0.0003177 :BIG check (qbig,qrms,qtot) 0.368D-03 0.392D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10929 DISTAN 0.427D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.447D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.832D+00 :INFO : Block 4 0.259D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0021 Expected 0.0406 Next 0.0175 All 1.0011 :INFO : Bounds 0.500D-01 0.200D+00 0.571D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 1.002 PRED 0.041 NEXT 0.017 :INFO : DMIXM and Projections 0.500D-01 0.175D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.851D-04 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.695D-03 ANGLE= 78.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239103 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.329 0.000 0.000 155.329 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.400 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.329 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.400000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.89291 *10**21 V / m**2 V20 TOT/SRF= 0.77328 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44645 0.00000 0.00000 -0.44645 0.00000 0.00000 0.00000 -0.44645 0.00000 0.00000 -0.44645 0.00000 0.00000 0.00000 0.89291 0.00000 0.00000 0.89291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93089 *10**21 V / m**2 V20 TOT/SRF= -1.67220 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96545 0.00000 0.00000 0.96545 0.00000 0.00000 0.00000 0.96545 0.00000 0.00000 0.96545 0.00000 0.00000 0.00000 -1.93089 0.00000 0.00000 -1.93089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07874 *10**21 V / m**2 V20 TOT/SRF= 0.93422 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07874 0.00000 0.00000 1.07874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37649 *10**21 V / m**2 V20 TOT/SRF= 2.92412 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68824 0.00000 0.00000 -1.68824 0.00000 0.00000 0.00000 -1.68824 0.00000 0.00000 -1.68824 0.00000 0.00000 0.00000 3.37649 0.00000 0.00000 3.37649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.862 0.000 0.000 740.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.393 0.000 0.000 884.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981299E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653828E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653828E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :DEN : DENSITY INTEGRALS = -19163.374991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452731 -3.3452731 -3.3411694 -3.3411694 -3.3356112 :EIG00006: -3.3347395 -1.9699462 -1.9697041 -1.9691248 -1.9691248 :EIG00011: -1.9690679 -1.9690679 -1.9689589 -1.9689390 -1.9680872 :EIG00016: -1.9680417 -1.7317884 -1.7151162 -0.7946891 -0.6966231 :EIG00021: -0.5456057 -0.5456057 -0.5190737 -0.5105420 -0.5105420 :EIG00026: -0.4260066 -0.2543134 -0.1731286 0.2467186 0.2829763 :EIG00031: 0.2857036 0.3035587 0.3035587 0.3385326 0.3385326 :EIG00036: 0.3438775 0.3944506 0.4135314 0.4135314 0.4139180 :EIG00041: 0.4139180 0.4917455 0.5299217 0.5304010 0.5572659 :EIG00046: 0.5572659 0.5722954 0.6798070 0.7546631 0.7546631 :EIG00051: 0.7580362 0.7831047 0.8341676 0.8354446 0.8365052 :EIG00056: 0.8476791 0.8476791 0.8567223 0.8567223 0.8585027 :EIG00061: 0.8619747 0.8664726 0.8664726 0.8738163 0.8823267 :EIG00066: 0.8823267 0.8997507 0.9359982 0.9628732 0.9929199 :EIG00071: 1.0102297 1.0599439 1.0797114 1.0869719 1.0869719 :EIG00076: 1.1075590 1.1075590 1.1827786 1.2506549 1.2506549 :EIG00081: 1.2673510 1.3575507 1.4377945 1.4616520 1.4616520 :EIG00086: 1.5270246 1.5308673 1.5705447 1.5767398 1.5767398 :EIG00091: 1.6784479 1.6784479 1.6930753 1.7608930 1.8689499 :EIG00096: 1.9086311 1.9086311 1.9480220 1.9673781 1.9673781 :EIG00101: 1.9685462 1.9909345 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421609 2.00000000 :BAN00039: 39 0.378741 0.441147 2.00000000 :BAN00040: 40 0.401058 0.442982 2.00000000 :BAN00041: 41 0.413552 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496178 2.00000000 :BAN00043: 43 0.452360 0.529924 2.00000000 :BAN00044: 44 0.460519 0.547753 1.98182001 :BAN00045: 45 0.496260 0.558768 1.93255952 :BAN00046: 46 0.498186 0.558768 1.90581506 :BAN00047: 47 0.516086 0.658399 0.09571275 :BAN00048: 48 0.519540 0.681870 0.08409267 :BAN00049: 49 0.595276 0.754663 0.00000000 :BAN00050: 50 0.595733 0.754663 0.00000000 :BAN00051: 51 0.744121 0.835018 0.00000000 :BAN00052: 52 0.783105 0.836235 0.00000000 :BAN00053: 53 0.821890 0.841629 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.871594 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883615 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421321 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208963 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498937 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370531 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847754253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242051926 Ry :2S 001: 2S -59.165574716 Ry :2PP001: 2P* -50.867872464 Ry :2P 001: 2P -49.950442174 Ry :3S 001: 3S -5.834208795 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.561 0.000 0.000 -585.561 :1S 002: 1S -860.074105680 Ry :2S 002: 2S -108.206321900 Ry :2PP002: 2P* -96.562902500 Ry :2P 002: 2P -93.875614759 Ry :3S 002: 3S -12.963139813 Ry :3PP002: 3P* -9.052096441 Ry :3P 002: 3P -8.683044656 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545729901 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.013 0.000 0.000 -763.013 :1S 004: 1S -2844.676067975 Ry :2S 004: 2S -451.660235611 Ry :2PP004: 2P* -425.874544052 Ry :2P 004: 2P -395.509191105 Ry :3S 004: 3S -95.665031160 Ry :3PP004: 3P* -84.799074565 Ry :3P 004: 3P -78.880585793 Ry :3DD004: 3D* -59.858756545 Ry :3D 004: 3D -58.592596782 Ry :4S 004: 4S -18.370888439 Ry :4PP004: 4P* -14.374078281 Ry :4P 004: 4P -13.116314684 Ry :4DD004: 4D* -6.567894661 Ry :4D 004: 4D -6.349779235 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843014 0.000000 14883.134644 14888.977659 :RTO002: 2 39.262038 0.000000 34991.573110 35030.835148 :RTO003: 3 15.200779 0.000000 304.050002 319.250780 :RTO004: 4 321.195546 0.000000 350518.815966 350840.011512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239103 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000245 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000590 :DIS : CHARGE DISTANCE ( 0.0010939 for atom 1 spin 1) 0.0003152 :BIG check (qbig,qrms,qtot) 0.365D-03 0.389D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.416D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.869D+00 :INFO : Block 4 0.263D+01 :INFO : Block 5 0.209D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9825 Expected 0.0175 Next 0.0169 All 0.9908 :INFO : Bounds 0.505D-01 0.200D+00 0.592D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.982 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.505D-01 0.169D-01 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.860D-04 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.201D-04 |PRATT|= 0.696D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.301 0.000 0.000 155.301 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.380 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.301 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.301000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.380000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.89274 *10**21 V / m**2 V20 TOT/SRF= 0.77314 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44637 0.00000 0.00000 -0.44637 0.00000 0.00000 0.00000 -0.44637 0.00000 0.00000 -0.44637 0.00000 0.00000 0.00000 0.89274 0.00000 0.00000 0.89274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93101 *10**21 V / m**2 V20 TOT/SRF= -1.67230 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96550 0.00000 0.00000 0.96550 0.00000 0.00000 0.00000 0.96550 0.00000 0.00000 0.96550 0.00000 0.00000 0.00000 -1.93101 0.00000 0.00000 -1.93101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07875 *10**21 V / m**2 V20 TOT/SRF= 0.93422 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07875 0.00000 0.00000 1.07875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37646 *10**21 V / m**2 V20 TOT/SRF= 2.92410 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 3.37646 0.00000 0.00000 3.37646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.857 0.000 0.000 740.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.387 0.000 0.000 884.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216285E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216285E-02 :DEN : DENSITY INTEGRALS = -19163.375033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452731 -3.3452731 -3.3411694 -3.3411694 -3.3356109 :EIG00006: -3.3347392 -1.9699461 -1.9697040 -1.9691247 -1.9691247 :EIG00011: -1.9690678 -1.9690678 -1.9689588 -1.9689389 -1.9680871 :EIG00016: -1.9680416 -1.7317883 -1.7151160 -0.7946892 -0.6966233 :EIG00021: -0.5456056 -0.5456056 -0.5190736 -0.5105419 -0.5105419 :EIG00026: -0.4260066 -0.2543135 -0.1731286 0.2467185 0.2829762 :EIG00031: 0.2857035 0.3035586 0.3035586 0.3385326 0.3385326 :EIG00036: 0.3438773 0.3944505 0.4135312 0.4135312 0.4139180 :EIG00041: 0.4139180 0.4917457 0.5299216 0.5304012 0.5572659 :EIG00046: 0.5572659 0.5722953 0.6798069 0.7546631 0.7546631 :EIG00051: 0.7580363 0.7831048 0.8341678 0.8354445 0.8365051 :EIG00056: 0.8476793 0.8476793 0.8567225 0.8567225 0.8585029 :EIG00061: 0.8619748 0.8664728 0.8664728 0.8738165 0.8823269 :EIG00066: 0.8823269 0.8997508 0.9359983 0.9628732 0.9929200 :EIG00071: 1.0102297 1.0599439 1.0797114 1.0869719 1.0869719 :EIG00076: 1.1075590 1.1075590 1.1827786 1.2506549 1.2506549 :EIG00081: 1.2673510 1.3575506 1.4377944 1.4616520 1.4616520 :EIG00086: 1.5270245 1.5308673 1.5705446 1.5767397 1.5767397 :EIG00091: 1.6784479 1.6784479 1.6930752 1.7608930 1.8689499 :EIG00096: 1.9086310 1.9086310 1.9480221 1.9673780 1.9673780 :EIG00101: 1.9685462 1.9909345 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421609 2.00000000 :BAN00039: 39 0.378741 0.441147 2.00000000 :BAN00040: 40 0.401058 0.442982 2.00000000 :BAN00041: 41 0.413552 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496178 2.00000000 :BAN00043: 43 0.452360 0.529924 2.00000000 :BAN00044: 44 0.460519 0.547753 1.98181982 :BAN00045: 45 0.496260 0.558768 1.93255943 :BAN00046: 46 0.498186 0.558768 1.90581476 :BAN00047: 47 0.516086 0.658399 0.09571294 :BAN00048: 48 0.519540 0.681870 0.08409305 :BAN00049: 49 0.595276 0.754663 0.00000000 :BAN00050: 50 0.595733 0.754663 0.00000000 :BAN00051: 51 0.744121 0.835019 0.00000000 :BAN00052: 52 0.783105 0.836236 0.00000000 :BAN00053: 53 0.821891 0.841629 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.871720 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883631 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208962 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498936 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370546 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000008 :SUM : SUM OF EIGENVALUES = -81.847743317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242052493 Ry :2S 001: 2S -59.165574812 Ry :2PP001: 2P* -50.867872617 Ry :2P 001: 2P -49.950442323 Ry :3S 001: 3S -5.834208697 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.557 0.000 0.000 -585.557 :1S 002: 1S -860.074105044 Ry :2S 002: 2S -108.206321477 Ry :2PP002: 2P* -96.562902043 Ry :2P 002: 2P -93.875614306 Ry :3S 002: 3S -12.963139687 Ry :3PP002: 3P* -9.052096318 Ry :3P 002: 3P -8.683044538 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545730538 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.008 0.000 0.000 -763.008 :1S 004: 1S -2844.676067389 Ry :2S 004: 2S -451.660235087 Ry :2PP004: 2P* -425.874543515 Ry :2P 004: 2P -395.509190573 Ry :3S 004: 3S -95.665030751 Ry :3PP004: 3P* -84.799074150 Ry :3P 004: 3P -78.880585384 Ry :3DD004: 3D* -59.858756121 Ry :3D 004: 3D -58.592596360 Ry :4S 004: 4S -18.370888144 Ry :4PP004: 4P* -14.374077989 Ry :4P 004: 4P -13.116314398 Ry :4DD004: 4D* -6.567894386 Ry :4D 004: 4D -6.349778961 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843015 0.000000 14883.134587 14888.977602 :RTO002: 2 39.262039 0.000000 34991.573151 35030.835191 :RTO003: 3 15.200780 0.000000 304.050002 319.250782 :RTO004: 4 321.195535 0.000000 350518.815863 350840.011398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213216 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99172 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010967 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000595 :DIS : CHARGE DISTANCE ( 0.0010967 for atom 1 spin 1) 0.0003155 :BIG check (qbig,qrms,qtot) 0.366D-03 0.390D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10913 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.913D+00 :INFO : Block 4 0.269D+01 :INFO : Block 5 0.215D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9999 Expected 0.0169 Next 0.0172 All 1.0012 :INFO : Bounds 0.504D-01 0.200D+00 0.582D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.882 RED 1.000 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.504D-01 0.172D-01 :DIRP : |BROYD|= 0.824D-05 |PRATT|= 0.885D-04 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.125D-04 |PRATT|= 0.696D-03 ANGLE= 97.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.300 0.000 0.000 155.300 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.379 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.300 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.300000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.379000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.89278 *10**21 V / m**2 V20 TOT/SRF= 0.77317 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44639 0.00000 0.00000 -0.44639 0.00000 0.00000 0.00000 -0.44639 0.00000 0.00000 -0.44639 0.00000 0.00000 0.00000 0.89278 0.00000 0.00000 0.89278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93093 *10**21 V / m**2 V20 TOT/SRF= -1.67223 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96546 0.00000 0.00000 0.96546 0.00000 0.00000 0.00000 0.96546 0.00000 0.00000 0.96546 0.00000 0.00000 0.00000 -1.93093 0.00000 0.00000 -1.93093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07875 *10**21 V / m**2 V20 TOT/SRF= 0.93422 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07875 0.00000 0.00000 1.07875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37648 *10**21 V / m**2 V20 TOT/SRF= 2.92412 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68824 0.00000 0.00000 -1.68824 0.00000 0.00000 0.00000 -1.68824 0.00000 0.00000 -1.68824 0.00000 0.00000 0.00000 3.37648 0.00000 0.00000 3.37648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.860 0.000 0.000 740.860 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.387 0.000 0.000 884.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :DEN : DENSITY INTEGRALS = -19163.375036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452734 -3.3452734 -3.3411697 -3.3411697 -3.3356112 :EIG00006: -3.3347395 -1.9699460 -1.9697038 -1.9691245 -1.9691245 :EIG00011: -1.9690676 -1.9690676 -1.9689586 -1.9689387 -1.9680869 :EIG00016: -1.9680415 -1.7317882 -1.7151160 -0.7946890 -0.6966230 :EIG00021: -0.5456055 -0.5456055 -0.5190735 -0.5105418 -0.5105418 :EIG00026: -0.4260065 -0.2543135 -0.1731286 0.2467186 0.2829762 :EIG00031: 0.2857037 0.3035588 0.3035588 0.3385325 0.3385325 :EIG00036: 0.3438773 0.3944502 0.4135315 0.4135315 0.4139179 :EIG00041: 0.4139179 0.4917455 0.5299213 0.5304010 0.5572657 :EIG00046: 0.5572657 0.5722950 0.6798070 0.7546630 0.7546630 :EIG00051: 0.7580363 0.7831048 0.8341679 0.8354444 0.8365052 :EIG00056: 0.8476793 0.8476793 0.8567225 0.8567225 0.8585030 :EIG00061: 0.8619749 0.8664729 0.8664729 0.8738165 0.8823270 :EIG00066: 0.8823270 0.8997509 0.9359983 0.9628733 0.9929200 :EIG00071: 1.0102298 1.0599439 1.0797115 1.0869719 1.0869719 :EIG00076: 1.1075591 1.1075591 1.1827786 1.2506549 1.2506549 :EIG00081: 1.2673511 1.3575506 1.4377945 1.4616520 1.4616520 :EIG00086: 1.5270245 1.5308674 1.5705446 1.5767397 1.5767397 :EIG00091: 1.6784480 1.6784480 1.6930752 1.7608930 1.8689499 :EIG00096: 1.9086310 1.9086310 1.9480221 1.9673781 1.9673781 :EIG00101: 1.9685463 1.9909345 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421610 2.00000000 :BAN00039: 39 0.378741 0.441147 2.00000000 :BAN00040: 40 0.401058 0.442982 2.00000000 :BAN00041: 41 0.413552 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496178 2.00000000 :BAN00043: 43 0.452360 0.529924 2.00000000 :BAN00044: 44 0.460519 0.547753 1.98181976 :BAN00045: 45 0.496260 0.558768 1.93255964 :BAN00046: 46 0.498185 0.558768 1.90581474 :BAN00047: 47 0.516086 0.658399 0.09571293 :BAN00048: 48 0.519540 0.681870 0.08409293 :BAN00049: 49 0.595276 0.754663 0.00000000 :BAN00050: 50 0.595733 0.754663 0.00000000 :BAN00051: 51 0.744121 0.835019 0.00000000 :BAN00052: 52 0.783105 0.836236 0.00000000 :BAN00053: 53 0.821891 0.841630 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.871709 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883609 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421321 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208963 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498936 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370540 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847751606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242052335 Ry :2S 001: 2S -59.165574897 Ry :2PP001: 2P* -50.867872670 Ry :2P 001: 2P -49.950442379 Ry :3S 001: 3S -5.834208994 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.559 0.000 0.000 -585.559 :1S 002: 1S -860.074104924 Ry :2S 002: 2S -108.206321316 Ry :2PP002: 2P* -96.562901887 Ry :2P 002: 2P -93.875614150 Ry :3S 002: 3S -12.963139521 Ry :3PP002: 3P* -9.052096151 Ry :3P 002: 3P -8.683044371 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545730034 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.008 0.000 0.000 -763.008 :1S 004: 1S -2844.676067526 Ry :2S 004: 2S -451.660235198 Ry :2PP004: 2P* -425.874543632 Ry :2P 004: 2P -395.509190688 Ry :3S 004: 3S -95.665030811 Ry :3PP004: 3P* -84.799074213 Ry :3P 004: 3P -78.880585444 Ry :3DD004: 3D* -59.858756187 Ry :3D 004: 3D -58.592596426 Ry :4S 004: 4S -18.370888152 Ry :4PP004: 4P* -14.374077996 Ry :4P 004: 4P -13.116314402 Ry :4DD004: 4D* -6.567894385 Ry :4D 004: 4D -6.349778959 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843016 0.000000 14883.134615 14888.977631 :RTO002: 2 39.262036 0.000000 34991.573125 35030.835161 :RTO003: 3 15.200779 0.000000 304.050002 319.250781 :RTO004: 4 321.195539 0.000000 350518.815916 350840.011455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232846 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213208 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000595 :DIS : CHARGE DISTANCE ( 0.0010941 for atom 1 spin 1) 0.0003153 :BIG check (qbig,qrms,qtot) 0.365D-03 0.389D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.969D+00 :INFO : Block 4 0.275D+01 :INFO : Block 5 0.220D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.9989 Expected 0.0172 Next 0.0101 All 0.9985 :INFO : Bounds 0.505D-01 0.200D+00 0.986D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.010 RED 0.999 PRED 0.017 NEXT 0.010 :INFO : DMIXM and Projections 0.505D-01 0.101D-01 :DIRP : |BROYD|= 0.434D-04 |PRATT|= 0.915D-04 ANGLE= 59.5 DEGREES :DIRB : |BROYD|= 0.934D-04 |PRATT|= 0.696D-03 ANGLE= 61.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449284 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.301 0.000 0.000 155.301 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.379 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.301 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.301000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.379000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.89197 *10**21 V / m**2 V20 TOT/SRF= 0.77247 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44598 0.00000 0.00000 -0.44598 0.00000 0.00000 0.00000 -0.44598 0.00000 0.00000 -0.44598 0.00000 0.00000 0.00000 0.89197 0.00000 0.00000 0.89197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93135 *10**21 V / m**2 V20 TOT/SRF= -1.67260 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96567 0.00000 0.00000 0.96567 0.00000 0.00000 0.00000 0.96567 0.00000 0.00000 0.96567 0.00000 0.00000 0.00000 -1.93135 0.00000 0.00000 -1.93135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07878 *10**21 V / m**2 V20 TOT/SRF= 0.93425 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07878 0.00000 0.00000 1.07878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89513E-01 :EFG004: EFG = 3.37641 *10**21 V / m**2 V20 TOT/SRF= 2.92406 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68821 0.00000 0.00000 -1.68821 0.00000 0.00000 0.00000 -1.68821 0.00000 0.00000 -1.68821 0.00000 0.00000 0.00000 3.37641 0.00000 0.00000 3.37641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.857 0.000 0.000 740.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.370 0.000 0.000 884.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653824E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :DEN : DENSITY INTEGRALS = -19163.375054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452765 -3.3452765 -3.3411729 -3.3411729 -3.3356124 :EIG00006: -3.3347407 -1.9699481 -1.9697060 -1.9691267 -1.9691267 :EIG00011: -1.9690698 -1.9690698 -1.9689608 -1.9689409 -1.9680890 :EIG00016: -1.9680436 -1.7317861 -1.7151138 -0.7946884 -0.6966230 :EIG00021: -0.5456034 -0.5456034 -0.5190716 -0.5105397 -0.5105397 :EIG00026: -0.4260053 -0.2543149 -0.1731298 0.2467185 0.2829750 :EIG00031: 0.2857042 0.3035593 0.3035593 0.3385312 0.3385312 :EIG00036: 0.3438756 0.3944471 0.4135315 0.4135315 0.4139164 :EIG00041: 0.4139164 0.4917443 0.5299179 0.5304002 0.5572640 :EIG00046: 0.5572640 0.5722918 0.6798067 0.7546621 0.7546621 :EIG00051: 0.7580374 0.7831064 0.8341704 0.8354426 0.8365052 :EIG00056: 0.8476817 0.8476817 0.8567248 0.8567248 0.8585054 :EIG00061: 0.8619767 0.8664753 0.8664753 0.8738187 0.8823294 :EIG00066: 0.8823294 0.8997527 0.9360000 0.9628748 0.9929212 :EIG00071: 1.0102317 1.0599438 1.0797119 1.0869719 1.0869719 :EIG00076: 1.1075598 1.1075598 1.1827792 1.2506550 1.2506550 :EIG00081: 1.2673516 1.3575503 1.4377939 1.4616522 1.4616522 :EIG00086: 1.5270232 1.5308683 1.5705439 1.5767393 1.5767393 :EIG00091: 1.6784484 1.6784484 1.6930738 1.7608933 1.8689498 :EIG00096: 1.9086310 1.9086310 1.9480231 1.9673781 1.9673781 :EIG00101: 1.9685468 1.9909350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370240 0.421610 2.00000000 :BAN00039: 39 0.378739 0.441145 2.00000000 :BAN00040: 40 0.401058 0.442980 2.00000000 :BAN00041: 41 0.413552 0.460168 2.00000000 :BAN00042: 42 0.442244 0.496177 2.00000000 :BAN00043: 43 0.452359 0.529920 2.00000000 :BAN00044: 44 0.460518 0.547752 1.98181838 :BAN00045: 45 0.496257 0.558766 1.93256091 :BAN00046: 46 0.498183 0.558766 1.90581324 :BAN00047: 47 0.516084 0.658398 0.09571363 :BAN00048: 48 0.519538 0.681870 0.08409384 :BAN00049: 49 0.595273 0.754662 0.00000000 :BAN00050: 50 0.595731 0.754662 0.00000000 :BAN00051: 51 0.744120 0.835021 0.00000000 :BAN00052: 52 0.783106 0.836238 0.00000000 :BAN00053: 53 0.821892 0.841632 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.872256 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883568 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208961 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498930 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370619 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847835786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242057976 Ry :2S 001: 2S -59.165578604 Ry :2PP001: 2P* -50.867876619 Ry :2P 001: 2P -49.950446306 Ry :3S 001: 3S -5.834211474 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.553 0.000 0.000 -585.553 :1S 002: 1S -860.074107397 Ry :2S 002: 2S -108.206324038 Ry :2PP002: 2P* -96.562904589 Ry :2P 002: 2P -93.875616854 Ry :3S 002: 3S -12.963141710 Ry :3PP002: 3P* -9.052098331 Ry :3P 002: 3P -8.683046537 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545732992 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.990 0.000 0.000 -762.990 :1S 004: 1S -2844.676063552 Ry :2S 004: 2S -451.660231470 Ry :2PP004: 2P* -425.874539850 Ry :2P 004: 2P -395.509186926 Ry :3S 004: 3S -95.665027549 Ry :3PP004: 3P* -84.799070928 Ry :3P 004: 3P -78.880582183 Ry :3DD004: 3D* -59.858752864 Ry :3D 004: 3D -58.592593111 Ry :4S 004: 4S -18.370885351 Ry :4PP004: 4P* -14.374075208 Ry :4P 004: 4P -13.116311636 Ry :4DD004: 4D* -6.567891661 Ry :4D 004: 4D -6.349776243 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843026 0.000000 14883.134413 14888.977439 :RTO002: 2 39.262069 0.000000 34991.573325 35030.835394 :RTO003: 3 15.200790 0.000000 304.050006 319.250795 :RTO004: 4 321.195463 0.000000 350518.815483 350840.010946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142320 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213252 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000822 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000648 :DIS : CHARGE DISTANCE ( 0.0011026 for atom 1 spin 1) 0.0003169 :BIG check (qbig,qrms,qtot) 0.368D-03 0.392D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.409D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.444D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.285D+01 :INFO : Block 5 0.227D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9944 Expected 0.0101 Next 0.0099 All 1.0024 :INFO : Bounds 0.504D-01 0.200D+00 0.101D+02 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.154 RED 0.994 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.504D-01 0.994D-02 :DIRP : |BROYD|= 0.415D-04 |PRATT|= 0.932D-04 ANGLE= 99.0 DEGREES :DIRB : |BROYD|= 0.490D-04 |PRATT|= 0.697D-03 ANGLE= 108.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233262 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.304 0.000 0.000 155.304 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.380 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.304 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.304000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.380000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.89213 *10**21 V / m**2 V20 TOT/SRF= 0.77260 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44606 0.00000 0.00000 -0.44606 0.00000 0.00000 0.00000 -0.44606 0.00000 0.00000 -0.44606 0.00000 0.00000 0.00000 0.89213 0.00000 0.00000 0.89213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93129 *10**21 V / m**2 V20 TOT/SRF= -1.67255 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96565 0.00000 0.00000 0.96565 0.00000 0.00000 0.00000 0.96565 0.00000 0.00000 0.96565 0.00000 0.00000 0.00000 -1.93129 0.00000 0.00000 -1.93129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07877 *10**21 V / m**2 V20 TOT/SRF= 0.93424 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07877 0.00000 0.00000 1.07877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89514E-01 :EFG004: EFG = 3.37640 *10**21 V / m**2 V20 TOT/SRF= 2.92405 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 3.37640 0.00000 0.00000 3.37640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.871 0.000 0.000 740.871 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.365 0.000 0.000 884.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588851E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653824E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216282E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216282E-02 :DEN : DENSITY INTEGRALS = -19163.374931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452783 -3.3452783 -3.3411746 -3.3411746 -3.3356145 :EIG00006: -3.3347428 -1.9699495 -1.9697074 -1.9691281 -1.9691281 :EIG00011: -1.9690711 -1.9690711 -1.9689621 -1.9689423 -1.9680904 :EIG00016: -1.9680450 -1.7317853 -1.7151130 -0.7946871 -0.6966216 :EIG00021: -0.5456025 -0.5456025 -0.5190708 -0.5105388 -0.5105388 :EIG00026: -0.4260045 -0.2543153 -0.1731303 0.2467192 0.2829745 :EIG00031: 0.2857055 0.3035606 0.3035606 0.3385304 0.3385304 :EIG00036: 0.3438754 0.3944459 0.4135325 0.4135325 0.4139156 :EIG00041: 0.4139156 0.4917429 0.5299164 0.5303990 0.5572629 :EIG00046: 0.5572629 0.5722903 0.6798068 0.7546613 0.7546613 :EIG00051: 0.7580376 0.7831069 0.8341712 0.8354420 0.8365054 :EIG00056: 0.8476824 0.8476824 0.8567254 0.8567254 0.8585060 :EIG00061: 0.8619771 0.8664759 0.8664759 0.8738193 0.8823301 :EIG00066: 0.8823301 0.8997535 0.9360004 0.9628755 0.9929216 :EIG00071: 1.0102327 1.0599439 1.0797124 1.0869722 1.0869722 :EIG00076: 1.1075604 1.1075604 1.1827798 1.2506553 1.2506553 :EIG00081: 1.2673520 1.3575506 1.4377939 1.4616525 1.4616525 :EIG00086: 1.5270228 1.5308689 1.5705438 1.5767394 1.5767394 :EIG00091: 1.6784491 1.6784491 1.6930737 1.7608935 1.8689502 :EIG00096: 1.9086312 1.9086312 1.9480236 1.9673784 1.9673784 :EIG00101: 1.9685473 1.9909355 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370240 0.421611 2.00000000 :BAN00039: 39 0.378738 0.441144 2.00000000 :BAN00040: 40 0.401059 0.442979 2.00000000 :BAN00041: 41 0.413553 0.460167 2.00000000 :BAN00042: 42 0.442243 0.496175 2.00000000 :BAN00043: 43 0.452358 0.529919 2.00000000 :BAN00044: 44 0.460518 0.547751 1.98181838 :BAN00045: 45 0.496256 0.558765 1.93256199 :BAN00046: 46 0.498182 0.558765 1.90581367 :BAN00047: 47 0.516083 0.658397 0.09571325 :BAN00048: 48 0.519536 0.681870 0.08409271 :BAN00049: 49 0.595272 0.754661 0.00000000 :BAN00050: 50 0.595729 0.754661 0.00000000 :BAN00051: 51 0.744119 0.835021 0.00000000 :BAN00052: 52 0.783107 0.836239 0.00000000 :BAN00053: 53 0.821893 0.841633 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.872084 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883521 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208968 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498929 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370617 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847877154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242060233 Ry :2S 001: 2S -59.165581217 Ry :2PP001: 2P* -50.867879201 Ry :2P 001: 2P -49.950448891 Ry :3S 001: 3S -5.834213441 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.563 0.000 0.000 -585.563 :1S 002: 1S -860.074109465 Ry :2S 002: 2S -108.206325825 Ry :2PP002: 2P* -96.562906419 Ry :2P 002: 2P -93.875618679 Ry :3S 002: 3S -12.963143137 Ry :3PP002: 3P* -9.052099753 Ry :3P 002: 3P -8.683047952 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731579 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.989 0.000 0.000 -762.989 :1S 004: 1S -2844.676063440 Ry :2S 004: 2S -451.660231313 Ry :2PP004: 2P* -425.874539703 Ry :2P 004: 2P -395.509186775 Ry :3S 004: 3S -95.665027296 Ry :3PP004: 3P* -84.799070680 Ry :3P 004: 3P -78.880581928 Ry :3DD004: 3D* -59.858752624 Ry :3D 004: 3D -58.592592869 Ry :4S 004: 4S -18.370884927 Ry :4PP004: 4P* -14.374074775 Ry :4P 004: 4P -13.116311191 Ry :4DD004: 4D* -6.567891189 Ry :4D 004: 4D -6.349775767 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843027 0.000000 14883.134492 14888.977520 :RTO002: 2 39.262094 0.000000 34991.573279 35030.835373 :RTO003: 3 15.200789 0.000000 304.050006 319.250795 :RTO004: 4 321.195477 0.000000 350518.815566 350840.011043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213233 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233262 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000650 :DIS : CHARGE DISTANCE ( 0.0011151 for atom 1 spin 1) 0.0003204 :BIG check (qbig,qrms,qtot) 0.372D-03 0.396D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10917 DISTAN 0.411D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.448D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.296D+01 :INFO : Block 5 0.234D+01 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 1.0068 Expected 0.0099 Next 0.0101 All 1.0086 :INFO : Bounds 0.499D-01 0.200D+00 0.993D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.316 RED 1.007 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.499D-01 0.101D-01 :DIRP : |BROYD|= 0.625D-04 |PRATT|= 0.965D-04 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.735D-04 |PRATT|= 0.697D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4239153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233289 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.308 0.000 0.000 155.308 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.376 0.000 0.000 121.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.308 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.308000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.376000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.89177 *10**21 V / m**2 V20 TOT/SRF= 0.77230 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44589 0.00000 0.00000 -0.44589 0.00000 0.00000 0.00000 -0.44589 0.00000 0.00000 -0.44589 0.00000 0.00000 0.00000 0.89177 0.00000 0.00000 0.89177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93147 *10**21 V / m**2 V20 TOT/SRF= -1.67270 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96573 0.00000 0.00000 0.96573 0.00000 0.00000 0.00000 0.96573 0.00000 0.00000 0.96573 0.00000 0.00000 0.00000 -1.93147 0.00000 0.00000 -1.93147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07878 *10**21 V / m**2 V20 TOT/SRF= 0.93425 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07878 0.00000 0.00000 1.07878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89513E-01 :EFG004: EFG = 3.37640 *10**21 V / m**2 V20 TOT/SRF= 2.92404 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 3.37640 0.00000 0.00000 3.37640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.851 0.000 0.000 740.851 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.366 0.000 0.000 884.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588796E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653824E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216285E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216285E-02 :DEN : DENSITY INTEGRALS = -19163.375085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96923 -0.63481 v5,v5c,v5x 0.33442 0.96923 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452763 -3.3452763 -3.3411727 -3.3411727 -3.3356117 :EIG00006: -3.3347401 -1.9699481 -1.9697060 -1.9691267 -1.9691267 :EIG00011: -1.9690698 -1.9690698 -1.9689608 -1.9689409 -1.9680890 :EIG00016: -1.9680436 -1.7317860 -1.7151138 -0.7946886 -0.6966233 :EIG00021: -0.5456035 -0.5456035 -0.5190716 -0.5105397 -0.5105397 :EIG00026: -0.4260054 -0.2543150 -0.1731299 0.2467183 0.2829749 :EIG00031: 0.2857040 0.3035591 0.3035591 0.3385313 0.3385313 :EIG00036: 0.3438755 0.3944471 0.4135312 0.4135312 0.4139164 :EIG00041: 0.4139164 0.4917447 0.5299180 0.5304004 0.5572642 :EIG00046: 0.5572642 0.5722919 0.6798066 0.7546622 0.7546622 :EIG00051: 0.7580374 0.7831064 0.8341704 0.8354425 0.8365051 :EIG00056: 0.8476818 0.8476818 0.8567249 0.8567249 0.8585055 :EIG00061: 0.8619767 0.8664754 0.8664754 0.8738188 0.8823295 :EIG00066: 0.8823295 0.8997526 0.9360001 0.9628747 0.9929212 :EIG00071: 1.0102317 1.0599438 1.0797117 1.0869717 1.0869717 :EIG00076: 1.1075598 1.1075598 1.1827790 1.2506549 1.2506549 :EIG00081: 1.2673515 1.3575501 1.4377938 1.4616521 1.4616521 :EIG00086: 1.5270231 1.5308682 1.5705438 1.5767392 1.5767392 :EIG00091: 1.6784483 1.6784483 1.6930736 1.7608933 1.8689497 :EIG00096: 1.9086309 1.9086309 1.9480231 1.9673779 1.9673779 :EIG00101: 1.9685467 1.9909348 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370240 0.421609 2.00000000 :BAN00039: 39 0.378739 0.441145 2.00000000 :BAN00040: 40 0.401058 0.442980 2.00000000 :BAN00041: 41 0.413552 0.460168 2.00000000 :BAN00042: 42 0.442244 0.496177 2.00000000 :BAN00043: 43 0.452359 0.529920 2.00000000 :BAN00044: 44 0.460518 0.547752 1.98181816 :BAN00045: 45 0.496257 0.558766 1.93256068 :BAN00046: 46 0.498184 0.558766 1.90581284 :BAN00047: 47 0.516084 0.658398 0.09571391 :BAN00048: 48 0.519538 0.681870 0.08409442 :BAN00049: 49 0.595274 0.754662 0.00000000 :BAN00050: 50 0.595731 0.754662 0.00000000 :BAN00051: 51 0.744120 0.835021 0.00000000 :BAN00052: 52 0.783106 0.836238 0.00000000 :BAN00053: 53 0.821892 0.841632 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.872394 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883582 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208958 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498930 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370632 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847834579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242058206 Ry :2S 001: 2S -59.165578317 Ry :2PP001: 2P* -50.867876393 Ry :2P 001: 2P -49.950446075 Ry :3S 001: 3S -5.834211111 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.549 0.000 0.000 -585.549 :1S 002: 1S -860.074107168 Ry :2S 002: 2S -108.206323960 Ry :2PP002: 2P* -96.562904490 Ry :2P 002: 2P -93.875616758 Ry :3S 002: 3S -12.963141695 Ry :3PP002: 3P* -9.052098317 Ry :3P 002: 3P -8.683046523 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733594 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.985 0.000 0.000 -762.985 :1S 004: 1S -2844.676063094 Ry :2S 004: 2S -451.660231067 Ry :2PP004: 2P* -425.874539436 Ry :2P 004: 2P -395.509186516 Ry :3S 004: 3S -95.665027248 Ry :3PP004: 3P* -84.799070622 Ry :3P 004: 3P -78.880581881 Ry :3DD004: 3D* -59.858752549 Ry :3D 004: 3D -58.592592798 Ry :4S 004: 4S -18.370885158 Ry :4PP004: 4P* -14.374075019 Ry :4P 004: 4P -13.116311453 Ry :4DD004: 4D* -6.567891490 Ry :4D 004: 4D -6.349776074 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843026 0.000000 14883.134347 14888.977373 :RTO002: 2 39.262069 0.000000 34991.573381 35030.835449 :RTO003: 3 15.200791 0.000000 304.050006 319.250797 :RTO004: 4 321.195452 0.000000 350518.815372 350840.010824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213261 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4239153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233289 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000817 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000653 :DIS : CHARGE DISTANCE ( 0.0010990 for atom 1 spin 1) 0.0003158 :BIG check (qbig,qrms,qtot) 0.366D-03 0.390D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.407D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.311D+01 :INFO : Block 5 0.242D+01 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9896 Expected 0.0101 Next 0.0066 All 0.9884 :INFO : Bounds 0.505D-01 0.200D+00 0.151D+02 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.498 RED 0.990 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.505D-01 0.660D-02 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.101D-03 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.698D-03 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.302 0.000 0.000 155.302 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.381 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.302 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.302000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.381000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.89071 *10**21 V / m**2 V20 TOT/SRF= 0.77138 -0.03410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44536 0.00000 0.00000 -0.44536 0.00000 0.00000 0.00000 -0.44536 0.00000 0.00000 -0.44536 0.00000 0.00000 0.00000 0.89071 0.00000 0.00000 0.89071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93209 *10**21 V / m**2 V20 TOT/SRF= -1.67324 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96605 0.00000 0.00000 0.96605 0.00000 0.00000 0.00000 0.96605 0.00000 0.00000 0.96605 0.00000 0.00000 0.00000 -1.93209 0.00000 0.00000 -1.93209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07882 *10**21 V / m**2 V20 TOT/SRF= 0.93428 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53941 0.00000 0.00000 -0.53941 0.00000 0.00000 0.00000 -0.53941 0.00000 0.00000 -0.53941 0.00000 0.00000 0.00000 1.07882 0.00000 0.00000 1.07882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37636 *10**21 V / m**2 V20 TOT/SRF= 2.92401 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68818 0.00000 0.00000 -1.68818 0.00000 0.00000 0.00000 -1.68818 0.00000 0.00000 -1.68818 0.00000 0.00000 0.00000 3.37636 0.00000 0.00000 3.37636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.811 0.000 0.000 740.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.341 0.000 0.000 884.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653827E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216297E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216297E-02 :DEN : DENSITY INTEGRALS = -19163.375128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28833 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452730 -3.3452730 -3.3411694 -3.3411694 -3.3356061 :EIG00006: -3.3347344 -1.9699485 -1.9697063 -1.9691270 -1.9691270 :EIG00011: -1.9690701 -1.9690701 -1.9689611 -1.9689412 -1.9680893 :EIG00016: -1.9680438 -1.7317873 -1.7151150 -0.7946896 -0.6966240 :EIG00021: -0.5456048 -0.5456048 -0.5190729 -0.5105410 -0.5105410 :EIG00026: -0.4260065 -0.2543157 -0.1731304 0.2467176 0.2829750 :EIG00031: 0.2857031 0.3035582 0.3035582 0.3385327 0.3385327 :EIG00036: 0.3438755 0.3944488 0.4135309 0.4135309 0.4139172 :EIG00041: 0.4139172 0.4917483 0.5299202 0.5304032 0.5572664 :EIG00046: 0.5572664 0.5722947 0.6798060 0.7546635 0.7546635 :EIG00051: 0.7580373 0.7831056 0.8341692 0.8354427 0.8365041 :EIG00056: 0.8476806 0.8476806 0.8567238 0.8567238 0.8585044 :EIG00061: 0.8619756 0.8664742 0.8664742 0.8738177 0.8823284 :EIG00066: 0.8823284 0.8997514 0.9359994 0.9628736 0.9929206 :EIG00071: 1.0102303 1.0599436 1.0797109 1.0869707 1.0869707 :EIG00076: 1.1075587 1.1075587 1.1827781 1.2506541 1.2506541 :EIG00081: 1.2673511 1.3575490 1.4377931 1.4616511 1.4616511 :EIG00086: 1.5270230 1.5308669 1.5705430 1.5767386 1.5767386 :EIG00091: 1.6784474 1.6784474 1.6930726 1.7608928 1.8689487 :EIG00096: 1.9086299 1.9086299 1.9480225 1.9673771 1.9673771 :EIG00101: 1.9685455 1.9909338 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370241 0.421609 2.00000000 :BAN00039: 39 0.378740 0.441148 2.00000000 :BAN00040: 40 0.401057 0.442982 2.00000000 :BAN00041: 41 0.413551 0.460171 2.00000000 :BAN00042: 42 0.442246 0.496181 2.00000000 :BAN00043: 43 0.452359 0.529923 2.00000000 :BAN00044: 44 0.460518 0.547755 1.98181897 :BAN00045: 45 0.496260 0.558769 1.93256193 :BAN00046: 46 0.498186 0.558769 1.90581636 :BAN00047: 47 0.516085 0.658399 0.09571880 :BAN00048: 48 0.519540 0.681869 0.08410112 :BAN00049: 49 0.595277 0.754664 0.00000000 :BAN00050: 50 0.595734 0.754664 0.00000000 :BAN00051: 51 0.744121 0.835020 0.00000000 :BAN00052: 52 0.783106 0.836237 0.00000000 :BAN00053: 53 0.821892 0.841631 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048515 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3119 1.2888 1.1593 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1288 0.4814 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.873231 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4682 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.883720 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208948 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498934 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370696 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847789062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242056236 Ry :2S 001: 2S -59.165573595 Ry :2PP001: 2P* -50.867871982 Ry :2P 001: 2P -49.950441638 Ry :3S 001: 3S -5.834206796 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.519 0.000 0.000 -585.519 :1S 002: 1S -860.074107443 Ry :2S 002: 2S -108.206324762 Ry :2PP002: 2P* -96.562905239 Ry :2P 002: 2P -93.875617513 Ry :3S 002: 3S -12.963141962 Ry :3PP002: 3P* -9.052098581 Ry :3P 002: 3P -8.683046774 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733129 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.957 0.000 0.000 -762.957 :1S 004: 1S -2844.676063522 Ry :2S 004: 2S -451.660231633 Ry :2PP004: 2P* -425.874539972 Ry :2P 004: 2P -395.509187063 Ry :3S 004: 3S -95.665028063 Ry :3PP004: 3P* -84.799071426 Ry :3P 004: 3P -78.880582696 Ry :3DD004: 3D* -59.858753333 Ry :3D 004: 3D -58.592593586 Ry :4S 004: 4S -18.370886147 Ry :4PP004: 4P* -14.374076011 Ry :4P 004: 4P -13.116312452 Ry :4DD004: 4D* -6.567892505 Ry :4D 004: 4D -6.349777092 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843022 0.000000 14883.133960 14888.976982 :RTO002: 2 39.262059 0.000000 34991.573733 35030.835791 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195458 0.000000 350518.814807 350840.010265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232910 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213253 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000637 :DIS : CHARGE DISTANCE ( 0.0010649 for atom 1 spin 1) 0.0003063 :BIG check (qbig,qrms,qtot) 0.355D-03 0.378D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.397D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.431D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.475D+00 :INFO : Block 3 0.219D+01 :INFO : Block 4 0.394D+01 :INFO : Block 5 0.260D+01 :INFO : Dynamic rescale 0.551D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9734 Expected 0.0066 Next 0.3182 All 0.9729 :INFO : Bounds 0.519D-01 0.200D+00 0.314D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 5.512 RED 0.973 PRED 0.007 NEXT 0.318 :INFO : DMIXM and Projections 0.519D-01 0.318D+00 :DIRP : |BROYD|= 0.779D-02 |PRATT|= 0.124D-03 ANGLE= 76.5 DEGREES :DIRB : |BROYD|= 0.928D-02 |PRATT|= 0.702D-03 ANGLE= 64.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4227881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235055 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214093 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.292 0.000 0.000 155.292 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.292 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.292000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84756 *10**21 V / m**2 V20 TOT/SRF= 0.73401 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42378 0.00000 0.00000 -0.42378 0.00000 0.00000 0.00000 -0.42378 0.00000 0.00000 -0.42378 0.00000 0.00000 0.00000 0.84756 0.00000 0.00000 0.84756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.95589 *10**21 V / m**2 V20 TOT/SRF= -1.69385 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97795 0.00000 0.00000 0.97795 0.00000 0.00000 0.00000 0.97795 0.00000 0.00000 0.97795 0.00000 0.00000 0.00000 -1.95589 0.00000 0.00000 -1.95589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63861E+00 :EFG003: EFG = 1.08016 *10**21 V / m**2 V20 TOT/SRF= 0.93545 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54008 0.00000 0.00000 -0.54008 0.00000 0.00000 0.00000 -0.54008 0.00000 0.00000 -0.54008 0.00000 0.00000 0.00000 1.08016 0.00000 0.00000 1.08016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89424E-01 :EFG004: EFG = 3.37520 *10**21 V / m**2 V20 TOT/SRF= 2.92301 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68760 0.00000 0.00000 -1.68760 0.00000 0.00000 0.00000 -1.68760 0.00000 0.00000 -1.68760 0.00000 0.00000 0.00000 3.37520 0.00000 0.00000 3.37520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.041 0.000 0.000 739.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.772 0.000 0.000 883.772 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3972135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3972135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580141E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653895E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653895E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216703E-02 :DEN : DENSITY INTEGRALS = -19163.381613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19773 -0.83425 v5,v5c,v5x -1.04886 -0.28826 -0.76060 :VZERY:v0,v0c,v0x -0.75291 0.00000 -0.75291 v5,v5c,v5x -0.75291 0.00000 -0.75291 :VZERX:v0,v0c,v0x 0.33430 0.96909 -0.63479 v5,v5c,v5x 0.33430 0.96909 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451051 -3.3451051 -3.3410005 -3.3410005 -3.3353400 :EIG00006: -3.3344681 -1.9699133 -1.9696712 -1.9690902 -1.9690902 :EIG00011: -1.9690333 -1.9690333 -1.9689263 -1.9689064 -1.9680515 :EIG00016: -1.9680061 -1.7318510 -1.7151773 -0.7947685 -0.6967069 :EIG00021: -0.5456741 -0.5456741 -0.5191390 -0.5106080 -0.5106080 :EIG00026: -0.4260714 -0.2543276 -0.1731296 0.2466645 0.2829925 :EIG00031: 0.2856238 0.3034796 0.3034796 0.3386070 0.3386070 :EIG00036: 0.3438778 0.3945441 0.4134751 0.4134751 0.4139709 :EIG00041: 0.4139709 0.4919224 0.5300416 0.5305364 0.5573816 :EIG00046: 0.5573816 0.5724353 0.6797810 0.7547346 0.7547346 :EIG00051: 0.7580308 0.7830662 0.8341060 0.8354670 0.8364640 :EIG00056: 0.8476249 0.8476249 0.8566726 0.8566726 0.8584541 :EIG00061: 0.8619295 0.8664238 0.8664238 0.8737673 0.8822762 :EIG00066: 0.8822762 0.8996852 0.9359676 0.9628139 0.9928901 :EIG00071: 1.0101590 1.0599375 1.0796654 1.0869232 1.0869232 :EIG00076: 1.1075047 1.1075047 1.1827264 1.2506179 1.2506179 :EIG00081: 1.2673226 1.3575017 1.4377704 1.4616074 1.4616074 :EIG00086: 1.5270303 1.5308049 1.5705198 1.5767153 1.5767153 :EIG00091: 1.6783958 1.6783958 1.6930424 1.7608718 1.8689027 :EIG00096: 1.9085917 1.9085917 1.9479912 1.9673367 1.9673367 :EIG00101: 1.9684911 1.9908808 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370260 0.421572 2.00000000 :BAN00039: 39 0.378808 0.441276 2.00000000 :BAN00040: 40 0.400988 0.443095 2.00000000 :BAN00041: 41 0.413494 0.460295 2.00000000 :BAN00042: 42 0.442353 0.496360 2.00000000 :BAN00043: 43 0.452379 0.530044 2.00000000 :BAN00044: 44 0.460513 0.547863 1.98177130 :BAN00045: 45 0.496392 0.558877 1.93246418 :BAN00046: 46 0.498328 0.558877 1.90567377 :BAN00047: 47 0.516154 0.658460 0.09579894 :BAN00048: 48 0.519670 0.681857 0.08428739 :BAN00049: 49 0.595425 0.754735 0.00000000 :BAN00050: 50 0.595882 0.754735 0.00000000 :BAN00051: 51 0.744186 0.834967 0.00000000 :BAN00052: 52 0.783066 0.836178 0.00000000 :BAN00053: 53 0.821855 0.841574 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1992 0.0260 2.1175 4.3041 0.0000 1.3115 1.2889 1.1593 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1273 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.909026 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.889964 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421410 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208289 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499093 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373062 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844907888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7584940699 = 26.214332974 sum_i Sigma_oo(i)*n(i)/2= 82.1362047801 *n/2= 82.1638461356 :EORB -0.647574866216 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241917581 Ry :2S 001: 2S -59.165327385 Ry :2PP001: 2P* -50.867637601 Ry :2P 001: 2P -49.950206263 Ry :3S 001: 3S -5.833995470 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.239 0.000 0.000 -584.239 :1S 002: 1S -860.074042173 Ry :2S 002: 2S -108.206288248 Ry :2PP002: 2P* -96.562865204 Ry :2P 002: 2P -93.875577899 Ry :3S 002: 3S -12.963102519 Ry :3PP002: 3P* -9.052059249 Ry :3P 002: 3P -8.683007305 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545794619 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.146 0.000 0.000 -762.146 :1S 004: 1S -2844.676067785 Ry :2S 004: 2S -451.660242879 Ry :2PP004: 2P* -425.874549732 Ry :2P 004: 2P -395.509197372 Ry :3S 004: 3S -95.665052503 Ry :3PP004: 3P* -84.799095238 Ry :3P 004: 3P -78.880607149 Ry :3DD004: 3D* -59.858776042 Ry :3D 004: 3D -58.592616537 Ry :4S 004: 4S -18.370924164 Ry :4PP004: 4P* -14.374114527 Ry :4P 004: 4P -13.116351735 Ry :4DD004: 4D* -6.567933454 Ry :4D 004: 4D -6.349818313 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842841 0.000000 14883.117883 14888.960725 :RTO002: 2 39.260946 0.000000 34991.587250 35030.848196 :RTO003: 3 15.200714 0.000000 304.050002 319.250716 :RTO004: 4 321.194871 0.000000 350518.792198 350839.987069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4162385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214100 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4227881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235055 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214093 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0006596 for atom 1 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.220D-03 0.236D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10169 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.231D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.481D+00 :INFO : Block 3 0.203D+01 :INFO : Block 4 0.383D+01 :INFO : Block 5 0.254D+01 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 2.3212 Expected 0.3182 Next 0.6455 All 0.7039 :INFO : Bounds 0.738D-01 0.200D+00 0.155D+00 0.738D-01 :DIRM : MEMORY 8/8 RESCALE 4.442 RED 2.321 PRED 0.318 NEXT 0.645 :INFO : DMIXM and Projections 0.738D-01 0.645D+00 :DIRP : |BROYD|= 0.243D-02 |PRATT|= 0.458D-03 ANGLE= 13.0 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.698D-03 ANGLE= 48.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448879 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.802 0.000 0.000 154.802 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.626 0.000 0.000 121.626 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.802 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.626 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.626000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85828 *10**21 V / m**2 V20 TOT/SRF= 0.74329 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42914 0.00000 0.00000 -0.42914 0.00000 0.00000 0.00000 -0.42914 0.00000 0.00000 -0.42914 0.00000 0.00000 0.00000 0.85828 0.00000 0.00000 0.85828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94722 *10**21 V / m**2 V20 TOT/SRF= -1.68634 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97361 0.00000 0.00000 0.97361 0.00000 0.00000 0.00000 0.97361 0.00000 0.00000 0.97361 0.00000 0.00000 0.00000 -1.94722 0.00000 0.00000 -1.94722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07973 *10**21 V / m**2 V20 TOT/SRF= 0.93508 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53987 0.00000 0.00000 -0.53987 0.00000 0.00000 0.00000 -0.53987 0.00000 0.00000 -0.53987 0.00000 0.00000 0.00000 1.07973 0.00000 0.00000 1.07973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89476E-01 :EFG004: EFG = 3.37589 *10**21 V / m**2 V20 TOT/SRF= 2.92361 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68795 0.00000 0.00000 -1.68795 0.00000 0.00000 0.00000 -1.68795 0.00000 0.00000 -1.68795 0.00000 0.00000 0.00000 3.37589 0.00000 0.00000 3.37589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.047 0.000 0.000 740.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.627 0.000 0.000 883.627 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3974855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3974855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582712E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582712E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653855E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216541E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216541E-02 :DEN : DENSITY INTEGRALS = -19163.379961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19776 -0.83427 v5,v5c,v5x -1.04895 -0.28834 -0.76062 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33434 0.96914 -0.63480 v5,v5c,v5x 0.33434 0.96914 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452023 -3.3452023 -3.3410981 -3.3410981 -3.3354532 :EIG00006: -3.3345813 -1.9699319 -1.9696897 -1.9691096 -1.9691096 :EIG00011: -1.9690527 -1.9690527 -1.9689447 -1.9689249 -1.9680713 :EIG00016: -1.9680259 -1.7318083 -1.7151355 -0.7947191 -0.6966545 :EIG00021: -0.5456286 -0.5456286 -0.5190980 -0.5105638 -0.5105638 :EIG00026: -0.4260317 -0.2543371 -0.1731409 0.2466924 0.2829739 :EIG00031: 0.2856742 0.3035284 0.3035284 0.3385656 0.3385656 :EIG00036: 0.3438629 0.3944729 0.4135122 0.4135122 0.4139344 :EIG00041: 0.4139344 0.4918426 0.5299587 0.5304764 0.5573188 :EIG00046: 0.5573188 0.5723465 0.6797903 0.7546993 0.7546993 :EIG00051: 0.7580408 0.7830936 0.8341507 0.8354384 0.8364784 :EIG00056: 0.8476650 0.8476650 0.8567088 0.8567088 0.8584910 :EIG00061: 0.8619591 0.8664602 0.8664602 0.8738037 0.8823151 :EIG00066: 0.8823151 0.8997275 0.9359917 0.9628511 0.9929118 :EIG00071: 1.0102048 1.0599377 1.0796912 1.0869411 1.0869411 :EIG00076: 1.1075329 1.1075329 1.1827545 1.2506347 1.2506347 :EIG00081: 1.2673415 1.3575163 1.4377749 1.4616252 1.4616252 :EIG00086: 1.5270136 1.5308378 1.5705199 1.5767182 1.5767182 :EIG00091: 1.6784245 1.6784245 1.6930379 1.7608808 1.8689199 :EIG00096: 1.9086036 1.9086036 1.9480123 1.9673543 1.9673543 :EIG00101: 1.9685167 1.9909068 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421583 2.00000000 :BAN00039: 39 0.378762 0.441209 2.00000000 :BAN00040: 40 0.401031 0.443032 2.00000000 :BAN00041: 41 0.413532 0.460219 2.00000000 :BAN00042: 42 0.442290 0.496278 2.00000000 :BAN00043: 43 0.452365 0.529961 2.00000000 :BAN00044: 44 0.460509 0.547814 1.98177197 :BAN00045: 45 0.496311 0.558817 1.93250118 :BAN00046: 46 0.498252 0.558817 1.90572339 :BAN00047: 47 0.516103 0.658427 0.09577741 :BAN00048: 48 0.519598 0.681859 0.08422604 :BAN00049: 49 0.595343 0.754699 0.00000000 :BAN00050: 50 0.595800 0.754699 0.00000000 :BAN00051: 51 0.744155 0.835004 0.00000000 :BAN00052: 52 0.783094 0.836220 0.00000000 :BAN00053: 53 0.821883 0.841615 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04184 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2902 1.1591 2.4400 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1279 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.946225 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0179 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.887799 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208691 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374037 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845906491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7519309651 = 26.2135309595 sum_i Sigma_oo(i)*n(i)/2= 82.130392069 *n/2= 82.2467334347 :EORB -0.660723834214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242002915 Ry :2S 001: 2S -59.165447376 Ry :2PP001: 2P* -50.867753809 Ry :2P 001: 2P -49.950322787 Ry :3S 001: 3S -5.834101761 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.883 0.000 0.000 -584.883 :1S 002: 1S -860.074061310 Ry :2S 002: 2S -108.206300113 Ry :2PP002: 2P* -96.562877774 Ry :2P 002: 2P -93.875590393 Ry :3S 002: 3S -12.963122382 Ry :3PP002: 3P* -9.052079126 Ry :3P 002: 3P -8.683027356 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756854 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.150 0.000 0.000 -762.150 :1S 004: 1S -2844.676045965 Ry :2S 004: 2S -451.660218858 Ry :2PP004: 2P* -425.874526179 Ry :2P 004: 2P -395.509173645 Ry :3S 004: 3S -95.665024267 Ry :3PP004: 3P* -84.799067203 Ry :3P 004: 3P -78.880578905 Ry :3DD004: 3D* -59.858748361 Ry :3D 004: 3D -58.592588779 Ry :4S 004: 4S -18.370891236 Ry :4PP004: 4P* -14.374081408 Ry :4P 004: 4P -13.116318333 Ry :4DD004: 4D* -6.567899422 Ry :4D 004: 4D -6.349784179 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842842 0.000000 14883.123521 14888.966363 :RTO002: 2 39.261019 0.000000 34991.582253 35030.843272 :RTO003: 3 15.200754 0.000000 304.050012 319.250766 :RTO004: 4 321.195361 0.000000 350518.799947 350839.995307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000551 :DIS : CHARGE DISTANCE ( 0.0003812 for atom 1 spin 1) 0.0001444 :BIG check (qbig,qrms,qtot) 0.127D-03 0.143D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10451 DISTAN 0.862D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.132D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.492D+00 :INFO : Block 3 0.181D+01 :INFO : Block 4 0.343D+01 :INFO : Block 5 0.232D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 0.6229 Expected 0.6455 Next 0.8956 All 0.6074 :INFO : Bounds 0.121D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 0.623 PRED 0.645 NEXT 0.896 :INFO : DMIXM and Projections 0.112D+00 0.896D+00 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.390D-03 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.379D-03 |PRATT|= 0.599D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469708 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234562 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213859 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.461775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.164 0.000 0.000 155.164 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.477 0.000 0.000 121.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.164 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.164000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.477000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.85970 *10**21 V / m**2 V20 TOT/SRF= 0.74452 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42985 0.00000 0.00000 -0.42985 0.00000 0.00000 0.00000 -0.42985 0.00000 0.00000 -0.42985 0.00000 0.00000 0.00000 0.85970 0.00000 0.00000 0.85970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94529 *10**21 V / m**2 V20 TOT/SRF= -1.68467 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97265 0.00000 0.00000 0.97265 0.00000 0.00000 0.00000 0.97265 0.00000 0.00000 0.97265 0.00000 0.00000 0.00000 -1.94529 0.00000 0.00000 -1.94529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07968 *10**21 V / m**2 V20 TOT/SRF= 0.93503 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 1.07968 0.00000 0.00000 1.07968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.37685 *10**21 V / m**2 V20 TOT/SRF= 2.92444 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68843 0.00000 0.00000 -1.68843 0.00000 0.00000 0.00000 -1.68843 0.00000 0.00000 -1.68843 0.00000 0.00000 0.00000 3.37685 0.00000 0.00000 3.37685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.249 0.000 0.000 740.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.525 0.000 0.000 883.525 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653846E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216518E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216518E-02 :DEN : DENSITY INTEGRALS = -19163.380882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19777 -0.83427 v5,v5c,v5x -1.04896 -0.28835 -0.76062 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33434 0.96914 -0.63480 v5,v5c,v5x 0.33434 0.96914 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452008 -3.3452008 -3.3410966 -3.3410966 -3.3354543 :EIG00006: -3.3345824 -1.9699272 -1.9696850 -1.9691051 -1.9691051 :EIG00011: -1.9690482 -1.9690482 -1.9689401 -1.9689202 -1.9680669 :EIG00016: -1.9680214 -1.7318037 -1.7151311 -0.7947111 -0.6966444 :EIG00021: -0.5456231 -0.5456231 -0.5190945 -0.5105586 -0.5105586 :EIG00026: -0.4260269 -0.2543396 -0.1731413 0.2466979 0.2829727 :EIG00031: 0.2856831 0.3035364 0.3035364 0.3385635 0.3385635 :EIG00036: 0.3438630 0.3944700 0.4135202 0.4135202 0.4139315 :EIG00041: 0.4139315 0.4918394 0.5299578 0.5304752 0.5573159 :EIG00046: 0.5573159 0.5723462 0.6797923 0.7547002 0.7547002 :EIG00051: 0.7580425 0.7830959 0.8341557 0.8354373 0.8364779 :EIG00056: 0.8476695 0.8476695 0.8567122 0.8567122 0.8584947 :EIG00061: 0.8619612 0.8664635 0.8664635 0.8738077 0.8823196 :EIG00066: 0.8823196 0.8997327 0.9359940 0.9628555 0.9929134 :EIG00071: 1.0102105 1.0599363 1.0796949 1.0869418 1.0869418 :EIG00076: 1.1075349 1.1075349 1.1827583 1.2506369 1.2506369 :EIG00081: 1.2673433 1.3575162 1.4377757 1.4616262 1.4616262 :EIG00086: 1.5270112 1.5308409 1.5705165 1.5767160 1.5767160 :EIG00091: 1.6784290 1.6784290 1.6930327 1.7608807 1.8689190 :EIG00096: 1.9086017 1.9086017 1.9480141 1.9673565 1.9673565 :EIG00101: 1.9685178 1.9909102 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421592 2.00000000 :BAN00039: 39 0.378759 0.441207 2.00000000 :BAN00040: 40 0.401039 0.443028 2.00000000 :BAN00041: 41 0.413540 0.460216 2.00000000 :BAN00042: 42 0.442286 0.496275 2.00000000 :BAN00043: 43 0.452367 0.529960 2.00000000 :BAN00044: 44 0.460510 0.547814 1.98177094 :BAN00045: 45 0.496309 0.558815 1.93250569 :BAN00046: 46 0.498250 0.558815 1.90572368 :BAN00047: 47 0.516101 0.658427 0.09577613 :BAN00048: 48 0.519596 0.681861 0.08422356 :BAN00049: 49 0.595342 0.754700 0.00000000 :BAN00050: 50 0.595798 0.754700 0.00000000 :BAN00051: 51 0.744156 0.835009 0.00000000 :BAN00052: 52 0.783096 0.836225 0.00000000 :BAN00053: 53 0.821885 0.841619 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04183 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047755 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2902 1.1591 2.4400 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1279 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.945345 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4684 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.887559 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421343 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208729 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374122 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845654240 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7519309651 = 26.2135309595 sum_i Sigma_oo(i)*n(i)/2= 82.130392069 *n/2= 82.2467334347 :EORB -0.660723834214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241983768 Ry :2S 001: 2S -59.165432516 Ry :2PP001: 2P* -50.867738219 Ry :2P 001: 2P -49.950307265 Ry :3S 001: 3S -5.834100296 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.983 0.000 0.000 -584.983 :1S 002: 1S -860.074059036 Ry :2S 002: 2S -108.206296892 Ry :2PP002: 2P* -96.562874725 Ry :2P 002: 2P -93.875587322 Ry :3S 002: 3S -12.963117678 Ry :3PP002: 3P* -9.052074434 Ry :3P 002: 3P -8.683022648 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545744262 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.081 0.000 0.000 -762.081 :1S 004: 1S -2844.676047214 Ry :2S 004: 2S -451.660219147 Ry :2PP004: 2P* -425.874526671 Ry :2P 004: 2P -395.509174064 Ry :3S 004: 3S -95.665022828 Ry :3PP004: 3P* -84.799065848 Ry :3P 004: 3P -78.880577466 Ry :3DD004: 3D* -59.858747150 Ry :3D 004: 3D -58.592587536 Ry :4S 004: 4S -18.370888196 Ry :4PP004: 4P* -14.374078327 Ry :4P 004: 4P -13.116315182 Ry :4DD004: 4D* -6.567896146 Ry :4D 004: 4D -6.349780881 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842927 0.000000 14883.123868 14888.966794 :RTO002: 2 39.260923 0.000000 34991.581759 35030.842682 :RTO003: 3 15.200740 0.000000 304.050009 319.250749 :RTO004: 4 321.195443 0.000000 350518.801201 350839.996644 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213428 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469708 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234562 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213859 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000374 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000536 :DIS : CHARGE DISTANCE ( 0.0003231 for atom 1 spin 1) 0.0001262 :BIG check (qbig,qrms,qtot) 0.108D-03 0.121D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10464 DISTAN 0.827D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.115D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.162D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.167D+01 :INFO : Block 4 0.291D+01 :INFO : Block 5 0.215D+01 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9182 Expected 0.8956 Next 0.6127 All 0.9060 :INFO : Bounds 0.123D+00 0.200D+00 0.163D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.224 RED 0.918 PRED 0.896 NEXT 0.613 :INFO : DMIXM and Projections 0.123D+00 0.613D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.358D-03 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.566D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235415 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213827 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.461779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.266 0.000 0.000 155.266 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.444 0.000 0.000 121.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.266 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.266000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.444000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.87005 *10**21 V / m**2 V20 TOT/SRF= 0.75349 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43503 0.00000 0.00000 -0.43503 0.00000 0.00000 0.00000 -0.43503 0.00000 0.00000 -0.43503 0.00000 0.00000 0.00000 0.87005 0.00000 0.00000 0.87005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93215 *10**21 V / m**2 V20 TOT/SRF= -1.67329 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96607 0.00000 0.00000 0.96607 0.00000 0.00000 0.00000 0.96607 0.00000 0.00000 0.96607 0.00000 0.00000 0.00000 -1.93215 0.00000 0.00000 -1.93215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07931 *10**21 V / m**2 V20 TOT/SRF= 0.93471 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 1.07931 0.00000 0.00000 1.07931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89501E-01 :EFG004: EFG = 3.38265 *10**21 V / m**2 V20 TOT/SRF= 2.92946 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69132 0.00000 0.00000 -1.69132 0.00000 0.00000 0.00000 -1.69132 0.00000 0.00000 -1.69132 0.00000 0.00000 0.00000 3.38265 0.00000 0.00000 3.38265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.901 0.000 0.000 740.901 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.620 0.000 0.000 883.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980916E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980916E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653765E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653765E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216329E-02 :DEN : DENSITY INTEGRALS = -19163.386305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19779 -0.83428 v5,v5c,v5x -1.04899 -0.28838 -0.76061 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33436 0.96915 -0.63479 v5,v5c,v5x 0.33436 0.96915 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451558 -3.3451558 -3.3410512 -3.3410512 -3.3354291 :EIG00006: -3.3345572 -1.9698937 -1.9696515 -1.9690730 -1.9690730 :EIG00011: -1.9690161 -1.9690161 -1.9689066 -1.9688867 -1.9680354 :EIG00016: -1.9679899 -1.7317895 -1.7151174 -0.7946887 -0.6966176 :EIG00021: -0.5456051 -0.5456051 -0.5190833 -0.5105415 -0.5105415 :EIG00026: -0.4260129 -0.2543360 -0.1731298 0.2467199 0.2829827 :EIG00031: 0.2857089 0.3035596 0.3035596 0.3385724 0.3385724 :EIG00036: 0.3438779 0.3944916 0.4135443 0.4135443 0.4139376 :EIG00041: 0.4139376 0.4918485 0.5299906 0.5304892 0.5573283 :EIG00046: 0.5573283 0.5723820 0.6798064 0.7547204 0.7547204 :EIG00051: 0.7580531 0.7831031 0.8341693 0.8354548 0.8364824 :EIG00056: 0.8476820 0.8476820 0.8567206 0.8567206 0.8585042 :EIG00061: 0.8619672 0.8664713 0.8664713 0.8738185 0.8823317 :EIG00066: 0.8823317 0.8997518 0.9360012 0.9628718 0.9929180 :EIG00071: 1.0102307 1.0599376 1.0797102 1.0869499 1.0869499 :EIG00076: 1.1075435 1.1075435 1.1827769 1.2506492 1.2506492 :EIG00081: 1.2673506 1.3575242 1.4377889 1.4616363 1.4616363 :EIG00086: 1.5270180 1.5308556 1.5705126 1.5767164 1.5767164 :EIG00091: 1.6784482 1.6784482 1.6930258 1.7608860 1.8689209 :EIG00096: 1.9086012 1.9086012 1.9480229 1.9673715 1.9673715 :EIG00101: 1.9685252 1.9909291 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370259 0.421617 2.00000000 :BAN00039: 39 0.378767 0.441221 2.00000000 :BAN00040: 40 0.401062 0.443035 2.00000000 :BAN00041: 41 0.413564 0.460237 2.00000000 :BAN00042: 42 0.442296 0.496284 2.00000000 :BAN00043: 43 0.452387 0.529993 2.00000000 :BAN00044: 44 0.460527 0.547829 1.98177660 :BAN00045: 45 0.496334 0.558826 1.93250896 :BAN00046: 46 0.498271 0.558826 1.90573429 :BAN00047: 47 0.516122 0.658446 0.09576598 :BAN00048: 48 0.519616 0.681877 0.08421416 :BAN00049: 49 0.595368 0.754720 0.00000000 :BAN00050: 50 0.595825 0.754720 0.00000000 :BAN00051: 51 0.744176 0.835021 0.00000000 :BAN00052: 52 0.783103 0.836238 0.00000000 :BAN00053: 53 0.821895 0.841632 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0261 2.1175 4.3041 0.0000 1.3106 1.2901 1.1590 2.4400 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939439 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887286 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208795 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499032 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374077 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843560694 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7519309651 = 26.2135309595 sum_i Sigma_oo(i)*n(i)/2= 82.130392069 *n/2= 82.2467334347 :EORB -0.660723834214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241837235 Ry :2S 001: 2S -59.165314424 Ry :2PP001: 2P* -50.867615554 Ry :2P 001: 2P -49.950185018 Ry :3S 001: 3S -5.834057119 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.296 0.000 0.000 -585.296 :1S 002: 1S -860.074042553 Ry :2S 002: 2S -108.206272837 Ry :2PP002: 2P* -96.562851921 Ry :2P 002: 2P -93.875564364 Ry :3S 002: 3S -12.963084853 Ry :3PP002: 3P* -9.052041634 Ry :3P 002: 3P -8.682989750 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545718692 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.273 0.000 0.000 -762.273 :1S 004: 1S -2844.676068556 Ry :2S 004: 2S -451.660234960 Ry :2PP004: 2P* -425.874543652 Ry :2P 004: 2P -395.509190623 Ry :3S 004: 3S -95.665028706 Ry :3PP004: 3P* -84.799072208 Ry :3P 004: 3P -78.880583342 Ry :3DD004: 3D* -59.858754332 Ry :3D 004: 3D -58.592594540 Ry :4S 004: 4S -18.370884642 Ry :4PP004: 4P* -14.374074511 Ry :4P 004: 4P -13.116310932 Ry :4DD004: 4D* -6.567891083 Ry :4D 004: 4D -6.349775674 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843244 0.000000 14883.126960 14888.970204 :RTO002: 2 39.260341 0.000000 34991.577985 35030.838326 :RTO003: 3 15.200743 0.000000 304.050003 319.250746 :RTO004: 4 321.196039 0.000000 350518.809841 350840.005881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235128 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213280 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235415 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213827 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000437 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0001144 for atom 1 spin 1) 0.0000566 :BIG check (qbig,qrms,qtot) 0.381D-04 0.466D-04 0.566D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10595 DISTAN 0.551D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.554D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.143D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.5804 Expected 0.6127 Next 0.5619 All 0.5484 :INFO : Bounds 0.225D+00 0.200D+00 0.178D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 2.769 RED 0.580 PRED 0.613 NEXT 0.562 :INFO : DMIXM and Projections 0.178D+00 0.562D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.295D-03 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.424D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235245 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213582 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.461764 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.605 0.000 0.000 155.605 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.347 0.000 0.000 121.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.605 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.347000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.88055 *10**21 V / m**2 V20 TOT/SRF= 0.76258 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44028 0.00000 0.00000 -0.44028 0.00000 0.00000 0.00000 -0.44028 0.00000 0.00000 -0.44028 0.00000 0.00000 0.00000 0.88055 0.00000 0.00000 0.88055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92224 *10**21 V / m**2 V20 TOT/SRF= -1.66471 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96112 0.00000 0.00000 0.96112 0.00000 0.00000 0.00000 0.96112 0.00000 0.00000 0.96112 0.00000 0.00000 0.00000 -1.92224 0.00000 0.00000 -1.92224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07898 *10**21 V / m**2 V20 TOT/SRF= 0.93443 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07898 0.00000 0.00000 1.07898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89516E-01 :EFG004: EFG = 3.38516 *10**21 V / m**2 V20 TOT/SRF= 2.93163 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69258 0.00000 0.00000 -1.69258 0.00000 0.00000 0.00000 -1.69258 0.00000 0.00000 -1.69258 0.00000 0.00000 0.00000 3.38516 0.00000 0.00000 3.38516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.843 0.000 0.000 740.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.312 0.000 0.000 884.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :DEN : DENSITY INTEGRALS = -19163.388037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83429 v5,v5c,v5x -1.04900 -0.28838 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451363 -3.3451363 -3.3410318 -3.3410318 -3.3354331 :EIG00006: -3.3345612 -1.9698795 -1.9696374 -1.9690602 -1.9690602 :EIG00011: -1.9690033 -1.9690033 -1.9688924 -1.9688725 -1.9680231 :EIG00016: -1.9679777 -1.7317823 -1.7151102 -0.7946842 -0.6966160 :EIG00021: -0.5455967 -0.5455967 -0.5190743 -0.5105331 -0.5105331 :EIG00026: -0.4260058 -0.2543170 -0.1731133 0.2467307 0.2829988 :EIG00031: 0.2857130 0.3035647 0.3035647 0.3385826 0.3385826 :EIG00036: 0.3438961 0.3945156 0.4135477 0.4135477 0.4139515 :EIG00041: 0.4139515 0.4918495 0.5300140 0.5304921 0.5573398 :EIG00046: 0.5573398 0.5724032 0.6798187 0.7547301 0.7547301 :EIG00051: 0.7580606 0.7831094 0.8341744 0.8354773 0.8364979 :EIG00056: 0.8476871 0.8476871 0.8567255 0.8567255 0.8585088 :EIG00061: 0.8619745 0.8664758 0.8664758 0.8738230 0.8823361 :EIG00066: 0.8823361 0.8997619 0.9360068 0.9628817 0.9929235 :EIG00071: 1.0102408 1.0599484 1.0797198 1.0869654 1.0869654 :EIG00076: 1.1075550 1.1075550 1.1827908 1.2506611 1.2506611 :EIG00081: 1.2673572 1.3575429 1.4378047 1.4616514 1.4616514 :EIG00086: 1.5270368 1.5308696 1.5705288 1.5767324 1.5767324 :EIG00091: 1.6784602 1.6784602 1.6930486 1.7608978 1.8689364 :EIG00096: 1.9086171 1.9086171 1.9480317 1.9673865 1.9673865 :EIG00101: 1.9685390 1.9909457 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421620 2.00000000 :BAN00039: 39 0.378783 0.441230 2.00000000 :BAN00040: 40 0.401066 0.443047 2.00000000 :BAN00041: 41 0.413567 0.460254 2.00000000 :BAN00042: 42 0.442309 0.496285 2.00000000 :BAN00043: 43 0.452400 0.530017 2.00000000 :BAN00044: 44 0.460541 0.547832 1.98179397 :BAN00045: 45 0.496352 0.558838 1.93250910 :BAN00046: 46 0.498283 0.558838 1.90576000 :BAN00047: 47 0.516142 0.658458 0.09574884 :BAN00048: 48 0.519629 0.681890 0.08418808 :BAN00049: 49 0.595382 0.754730 0.00000000 :BAN00050: 50 0.595839 0.754730 0.00000000 :BAN00051: 51 0.744186 0.835026 0.00000000 :BAN00052: 52 0.783109 0.836242 0.00000000 :BAN00053: 53 0.821901 0.841637 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0261 2.1175 4.3041 0.0000 1.3106 1.2900 1.1590 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.932230 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887192 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208804 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499028 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373332 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842556842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7519309651 = 26.2135309595 sum_i Sigma_oo(i)*n(i)/2= 82.130392069 *n/2= 82.2467334347 :EORB -0.660723834214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241793719 Ry :2S 001: 2S -59.165292089 Ry :2PP001: 2P* -50.867590614 Ry :2P 001: 2P -49.950160302 Ry :3S 001: 3S -5.834045741 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.296 0.000 0.000 -585.296 :1S 002: 1S -860.074036699 Ry :2S 002: 2S -108.206260064 Ry :2PP002: 2P* -96.562840022 Ry :2P 002: 2P -93.875552363 Ry :3S 002: 3S -12.963072248 Ry :3PP002: 3P* -9.052028994 Ry :3P 002: 3P -8.682977133 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545730703 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.958 0.000 0.000 -762.958 :1S 004: 1S -2844.676077458 Ry :2S 004: 2S -451.660241990 Ry :2PP004: 2P* -425.874551071 Ry :2P 004: 2P -395.509197896 Ry :3S 004: 3S -95.665032339 Ry :3PP004: 3P* -84.799076002 Ry :3P 004: 3P -78.880586972 Ry :3DD004: 3D* -59.858758405 Ry :3D 004: 3D -58.592598550 Ry :4S 004: 4S -18.370884780 Ry :4PP004: 4P* -14.374074516 Ry :4P 004: 4P -13.116310733 Ry :4DD004: 4D* -6.567890417 Ry :4D 004: 4D -6.349774933 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843241 0.000000 14883.131420 14888.974661 :RTO002: 2 39.260290 0.000000 34991.573849 35030.834139 :RTO003: 3 15.200811 0.000000 304.050010 319.250821 :RTO004: 4 321.196421 0.000000 350518.816840 350840.013262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235067 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235245 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213582 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0000922 for atom 1 spin 1) 0.0000359 :BIG check (qbig,qrms,qtot) 0.307D-04 0.343D-04 0.359D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10812 DISTAN 0.157D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.411D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.140D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.152D+01 :INFO : Block 4 0.208D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.5618 Expected 0.5619 Next 0.6544 All 0.5766 :INFO : Bounds 0.309D+00 0.200D+00 0.153D+00 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 2.655 RED 0.562 PRED 0.562 NEXT 0.654 :INFO : DMIXM and Projections 0.153D+00 0.654D+00 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.693D-04 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.460D-03 |PRATT|= 0.206D-03 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.461789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.547 0.000 0.000 155.547 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.354 0.000 0.000 121.354 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.547 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.354 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.547000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.354000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.88138 *10**21 V / m**2 V20 TOT/SRF= 0.76330 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44069 0.00000 0.00000 -0.44069 0.00000 0.00000 0.00000 -0.44069 0.00000 0.00000 -0.44069 0.00000 0.00000 0.00000 0.88138 0.00000 0.00000 0.88138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92032 *10**21 V / m**2 V20 TOT/SRF= -1.66304 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96016 0.00000 0.00000 0.96016 0.00000 0.00000 0.00000 0.96016 0.00000 0.00000 0.96016 0.00000 0.00000 0.00000 -1.92032 0.00000 0.00000 -1.92032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07897 *10**21 V / m**2 V20 TOT/SRF= 0.93442 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07897 0.00000 0.00000 1.07897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38555 *10**21 V / m**2 V20 TOT/SRF= 2.93197 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69277 0.00000 0.00000 -1.69277 0.00000 0.00000 0.00000 -1.69277 0.00000 0.00000 -1.69277 0.00000 0.00000 0.00000 3.38555 0.00000 0.00000 3.38555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.725 0.000 0.000 740.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.465 0.000 0.000 884.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653699E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216123E-02 :DEN : DENSITY INTEGRALS = -19163.388849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28838 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451406 -3.3451406 -3.3410361 -3.3410361 -3.3354398 :EIG00006: -3.3345679 -1.9698763 -1.9696341 -1.9690573 -1.9690573 :EIG00011: -1.9690004 -1.9690004 -1.9688891 -1.9688692 -1.9680205 :EIG00016: -1.9679751 -1.7317761 -1.7151040 -0.7946772 -0.6966089 :EIG00021: -0.5455903 -0.5455903 -0.5190678 -0.5105268 -0.5105268 :EIG00026: -0.4259994 -0.2543121 -0.1731097 0.2467365 0.2830018 :EIG00031: 0.2857197 0.3035717 0.3035717 0.3385836 0.3385836 :EIG00036: 0.3438997 0.3945157 0.4135538 0.4135538 0.4139536 :EIG00041: 0.4139536 0.4918461 0.5300120 0.5304897 0.5573392 :EIG00046: 0.5573392 0.5724004 0.6798229 0.7547304 0.7547304 :EIG00051: 0.7580645 0.7831148 0.8341812 0.8354802 0.8365040 :EIG00056: 0.8476934 0.8476934 0.8567319 0.8567319 0.8585150 :EIG00061: 0.8619807 0.8664822 0.8664822 0.8738293 0.8823425 :EIG00066: 0.8823425 0.8997680 0.9360124 0.9628877 0.9929288 :EIG00071: 1.0102471 1.0599529 1.0797250 1.0869713 1.0869713 :EIG00076: 1.1075611 1.1075611 1.1827970 1.2506662 1.2506662 :EIG00081: 1.2673620 1.3575488 1.4378088 1.4616572 1.4616572 :EIG00086: 1.5270405 1.5308760 1.5705338 1.5767376 1.5767376 :EIG00091: 1.6784661 1.6784661 1.6930551 1.7609022 1.8689426 :EIG00096: 1.9086230 1.9086230 1.9480365 1.9673919 1.9673919 :EIG00101: 1.9685452 1.9909523 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421627 2.00000000 :BAN00039: 39 0.378784 0.441229 2.00000000 :BAN00040: 40 0.401073 0.443047 2.00000000 :BAN00041: 41 0.413574 0.460253 2.00000000 :BAN00042: 42 0.442309 0.496282 2.00000000 :BAN00043: 43 0.452402 0.530015 2.00000000 :BAN00044: 44 0.460544 0.547831 1.98179653 :BAN00045: 45 0.496350 0.558838 1.93251200 :BAN00046: 46 0.498281 0.558838 1.90576455 :BAN00047: 47 0.516142 0.658458 0.09574572 :BAN00048: 48 0.519627 0.681894 0.08418120 :BAN00049: 49 0.595380 0.754730 0.00000000 :BAN00050: 50 0.595836 0.754730 0.00000000 :BAN00051: 51 0.744186 0.835033 0.00000000 :BAN00052: 52 0.783115 0.836249 0.00000000 :BAN00053: 53 0.821906 0.841643 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3106 1.2900 1.1590 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1279 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.931409 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887055 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208835 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499021 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373242 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842324116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7519309651 = 26.2135309595 sum_i Sigma_oo(i)*n(i)/2= 82.130392069 *n/2= 82.2467334347 :EORB -0.660723834214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241815013 Ry :2S 001: 2S -59.165308958 Ry :2PP001: 2P* -50.867608199 Ry :2P 001: 2P -49.950177820 Ry :3S 001: 3S -5.834051409 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.232 0.000 0.000 -585.232 :1S 002: 1S -860.074029767 Ry :2S 002: 2S -108.206253545 Ry :2PP002: 2P* -96.562833356 Ry :2P 002: 2P -93.875545720 Ry :3S 002: 3S -12.963069338 Ry :3PP002: 3P* -9.052026084 Ry :3P 002: 3P -8.682974284 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723540 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.109 0.000 0.000 -763.109 :1S 004: 1S -2844.676066487 Ry :2S 004: 2S -451.660231993 Ry :2PP004: 2P* -425.874540865 Ry :2P 004: 2P -395.509187763 Ry :3S 004: 3S -95.665024104 Ry :3PP004: 3P* -84.799067679 Ry :3P 004: 3P -78.880578738 Ry :3DD004: 3D* -59.858749933 Ry :3D 004: 3D -58.592590109 Ry :4S 004: 4S -18.370878265 Ry :4PP004: 4P* -14.374068039 Ry :4P 004: 4P -13.116304322 Ry :4DD004: 4D* -6.567884091 Ry :4D 004: 4D -6.349768625 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843236 0.000000 14883.132554 14888.975789 :RTO002: 2 39.260338 0.000000 34991.572916 35030.833254 :RTO003: 3 15.200813 0.000000 304.050009 319.250822 :RTO004: 4 321.196444 0.000000 350518.817629 350840.014073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151966 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0000527 for atom 1 spin 1) 0.0000225 :BIG check (qbig,qrms,qtot) 0.176D-04 0.202D-04 0.225D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10879 DISTAN 0.482D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.264D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.140D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.191D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.5040 Expected 0.6544 Next 0.1933 All 0.6150 :INFO : Bounds 0.248D+00 0.200D+00 0.517D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.622 RED 0.504 PRED 0.654 NEXT 0.193 :INFO : DMIXM and Projections 0.200D+00 0.193D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.275D-04 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.580D-03 |PRATT|= 0.165D-03 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235060 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.461810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.493 0.000 0.000 155.493 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.356 0.000 0.000 121.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.493 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.356000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87665 *10**21 V / m**2 V20 TOT/SRF= 0.75920 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43833 0.00000 0.00000 -0.43833 0.00000 0.00000 0.00000 -0.43833 0.00000 0.00000 -0.43833 0.00000 0.00000 0.00000 0.87665 0.00000 0.00000 0.87665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92140 *10**21 V / m**2 V20 TOT/SRF= -1.66398 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96070 0.00000 0.00000 0.96070 0.00000 0.00000 0.00000 0.96070 0.00000 0.00000 0.96070 0.00000 0.00000 0.00000 -1.92140 0.00000 0.00000 -1.92140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07916 *10**21 V / m**2 V20 TOT/SRF= 0.93458 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 1.07916 0.00000 0.00000 1.07916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89527E-01 :EFG004: EFG = 3.38549 *10**21 V / m**2 V20 TOT/SRF= 2.93192 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69274 0.00000 0.00000 -1.69274 0.00000 0.00000 0.00000 -1.69274 0.00000 0.00000 -1.69274 0.00000 0.00000 0.00000 3.38549 0.00000 0.00000 3.38549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.451 0.000 0.000 740.451 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.532 0.000 0.000 884.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653714E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653714E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.390130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451424 -3.3451424 -3.3410380 -3.3410380 -3.3354317 :EIG00006: -3.3345597 -1.9698728 -1.9696307 -1.9690543 -1.9690543 :EIG00011: -1.9689974 -1.9689974 -1.9688857 -1.9688658 -1.9680175 :EIG00016: -1.9679721 -1.7317710 -1.7150989 -0.7946722 -0.6966039 :EIG00021: -0.5455859 -0.5455859 -0.5190630 -0.5105223 -0.5105223 :EIG00026: -0.4259947 -0.2543096 -0.1731076 0.2467396 0.2830039 :EIG00031: 0.2857241 0.3035764 0.3035764 0.3385877 0.3385877 :EIG00036: 0.3439007 0.3945151 0.4135588 0.4135588 0.4139570 :EIG00041: 0.4139570 0.4918520 0.5300098 0.5304944 0.5573430 :EIG00046: 0.5573430 0.5723988 0.6798254 0.7547335 0.7547335 :EIG00051: 0.7580695 0.7831203 0.8341876 0.8354805 0.8365077 :EIG00056: 0.8476998 0.8476998 0.8567387 0.8567387 0.8585217 :EIG00061: 0.8619869 0.8664893 0.8664893 0.8738359 0.8823492 :EIG00066: 0.8823492 0.8997718 0.9360190 0.9628919 0.9929347 :EIG00071: 1.0102509 1.0599574 1.0797284 1.0869742 1.0869742 :EIG00076: 1.1075652 1.1075652 1.1828004 1.2506696 1.2506696 :EIG00081: 1.2673669 1.3575508 1.4378103 1.4616602 1.4616602 :EIG00086: 1.5270425 1.5308796 1.5705366 1.5767409 1.5767409 :EIG00091: 1.6784699 1.6784699 1.6930579 1.7609058 1.8689461 :EIG00096: 1.9086267 1.9086267 1.9480409 1.9673945 1.9673945 :EIG00101: 1.9685489 1.9909557 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421631 2.00000000 :BAN00039: 39 0.378787 0.441233 2.00000000 :BAN00040: 40 0.401078 0.443051 2.00000000 :BAN00041: 41 0.413579 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496288 2.00000000 :BAN00043: 43 0.452404 0.530012 2.00000000 :BAN00044: 44 0.460546 0.547835 1.98179250 :BAN00045: 45 0.496351 0.558842 1.93253357 :BAN00046: 46 0.498284 0.558842 1.90573276 :BAN00047: 47 0.516142 0.658461 0.09575109 :BAN00048: 48 0.519630 0.681896 0.08419007 :BAN00049: 49 0.595381 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744189 0.835039 0.00000000 :BAN00052: 52 0.783120 0.836255 0.00000000 :BAN00053: 53 0.821912 0.841650 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3106 1.2901 1.1590 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1279 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.934680 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887269 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208829 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499020 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373506 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842019450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7519309651 = 26.2135309595 sum_i Sigma_oo(i)*n(i)/2= 82.130392069 *n/2= 82.2467334347 :EORB -0.660723834214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241857417 Ry :2S 001: 2S -59.165329064 Ry :2PP001: 2P* -50.867631263 Ry :2P 001: 2P -49.950200621 Ry :3S 001: 3S -5.834050073 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.055 0.000 0.000 -585.055 :1S 002: 1S -860.074017195 Ry :2S 002: 2S -108.206245345 Ry :2PP002: 2P* -96.562824477 Ry :2P 002: 2P -93.875536930 Ry :3S 002: 3S -12.963065924 Ry :3PP002: 3P* -9.052022671 Ry :3P 002: 3P -8.682970934 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545714472 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.148 0.000 0.000 -763.148 :1S 004: 1S -2844.676045257 Ry :2S 004: 2S -451.660213368 Ry :2PP004: 2P* -425.874521685 Ry :2P 004: 2P -395.509168782 Ry :3S 004: 3S -95.665010204 Ry :3PP004: 3P* -84.799053547 Ry :3P 004: 3P -78.880564842 Ry :3DD004: 3D* -59.858735406 Ry :3D 004: 3D -58.592575668 Ry :4S 004: 4S -18.370869049 Ry :4PP004: 4P* -14.374058955 Ry :4P 004: 4P -13.116295452 Ry :4DD004: 4D* -6.567875598 Ry :4D 004: 4D -6.349760201 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843218 0.000000 14883.132155 14888.975373 :RTO002: 2 39.260365 0.000000 34991.573445 35030.833810 :RTO003: 3 15.200801 0.000000 304.050006 319.250807 :RTO004: 4 321.196315 0.000000 350518.815444 350840.011760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235060 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000050 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000076 for atom 1 spin 1) 0.0000042 :BIG check (qbig,qrms,qtot) 0.254D-05 0.340D-05 0.421D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10889 DISTAN 0.163D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.492D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.138D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.187D+01 :INFO : Block 5 0.169D+01 :INFO : Dynamic rescale 0.254D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.2726 Expected 0.1933 Next 0.5169 All 0.1918 :INFO : Bounds 0.400D+00 0.200D+00 0.193D+00 0.193D+00 :DIRM : MEMORY 8/8 RESCALE 2.540 RED 0.273 PRED 0.193 NEXT 0.517 :INFO : DMIXM and Projections 0.193D+00 0.517D+00 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.870D-05 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.605D-04 |PRATT|= 0.307D-04 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.193 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.461812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.396 0.000 0.000 155.396 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.396 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87630 *10**21 V / m**2 V20 TOT/SRF= 0.75890 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43815 0.00000 0.00000 -0.43815 0.00000 0.00000 0.00000 -0.43815 0.00000 0.00000 -0.43815 0.00000 0.00000 0.00000 0.87630 0.00000 0.00000 0.87630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92163 *10**21 V / m**2 V20 TOT/SRF= -1.66418 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96082 0.00000 0.00000 0.96082 0.00000 0.00000 0.00000 0.96082 0.00000 0.00000 0.96082 0.00000 0.00000 0.00000 -1.92163 0.00000 0.00000 -1.92163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07918 *10**21 V / m**2 V20 TOT/SRF= 0.93459 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 1.07918 0.00000 0.00000 1.07918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89527E-01 :EFG004: EFG = 3.38549 *10**21 V / m**2 V20 TOT/SRF= 2.93192 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69274 0.00000 0.00000 -1.69274 0.00000 0.00000 0.00000 -1.69274 0.00000 0.00000 -1.69274 0.00000 0.00000 0.00000 3.38549 0.00000 0.00000 3.38549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.484 0.000 0.000 740.484 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.534 0.000 0.000 884.534 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653722E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653722E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :DEN : DENSITY INTEGRALS = -19163.389952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451422 -3.3451422 -3.3410377 -3.3410377 -3.3354303 :EIG00006: -3.3345584 -1.9698739 -1.9696317 -1.9690553 -1.9690553 :EIG00011: -1.9689984 -1.9689984 -1.9688867 -1.9688668 -1.9680186 :EIG00016: -1.9679732 -1.7317714 -1.7150993 -0.7946728 -0.6966046 :EIG00021: -0.5455863 -0.5455863 -0.5190633 -0.5105227 -0.5105227 :EIG00026: -0.4259951 -0.2543099 -0.1731077 0.2467391 0.2830040 :EIG00031: 0.2857235 0.3035758 0.3035758 0.3385880 0.3385880 :EIG00036: 0.3439004 0.3945150 0.4135583 0.4135583 0.4139572 :EIG00041: 0.4139572 0.4918530 0.5300097 0.5304952 0.5573434 :EIG00046: 0.5573434 0.5723989 0.6798253 0.7547339 0.7547339 :EIG00051: 0.7580696 0.7831203 0.8341870 0.8354802 0.8365075 :EIG00056: 0.8476993 0.8476993 0.8567383 0.8567383 0.8585214 :EIG00061: 0.8619866 0.8664889 0.8664889 0.8738355 0.8823487 :EIG00066: 0.8823487 0.8997716 0.9360187 0.9628916 0.9929346 :EIG00071: 1.0102506 1.0599573 1.0797283 1.0869739 1.0869739 :EIG00076: 1.1075650 1.1075650 1.1828001 1.2506694 1.2506694 :EIG00081: 1.2673669 1.3575505 1.4378103 1.4616599 1.4616599 :EIG00086: 1.5270424 1.5308795 1.5705366 1.5767408 1.5767408 :EIG00091: 1.6784696 1.6784696 1.6930575 1.7609060 1.8689459 :EIG00096: 1.9086267 1.9086267 1.9480410 1.9673943 1.9673943 :EIG00101: 1.9685487 1.9909552 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421631 2.00000000 :BAN00039: 39 0.378787 0.441233 2.00000000 :BAN00040: 40 0.401077 0.443051 2.00000000 :BAN00041: 41 0.413578 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496289 2.00000000 :BAN00043: 43 0.452404 0.530012 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179179 :BAN00045: 45 0.496351 0.558842 1.93253329 :BAN00046: 46 0.498284 0.558842 1.90573160 :BAN00047: 47 0.516142 0.658461 0.09575182 :BAN00048: 48 0.519630 0.681896 0.08419150 :BAN00049: 49 0.595381 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836255 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.874728 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903312 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207543 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362460 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843269069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241858089 Ry :2S 001: 2S -59.165328948 Ry :2PP001: 2P* -50.867631246 Ry :2P 001: 2P -49.950200595 Ry :3S 001: 3S -5.834049429 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.075 0.000 0.000 -585.075 :1S 002: 1S -860.074019651 Ry :2S 002: 2S -108.206247621 Ry :2PP002: 2P* -96.562826804 Ry :2P 002: 2P -93.875539249 Ry :3S 002: 3S -12.963067057 Ry :3PP002: 3P* -9.052023793 Ry :3P 002: 3P -8.682972033 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715382 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.143 0.000 0.000 -763.143 :1S 004: 1S -2844.676046719 Ry :2S 004: 2S -451.660214677 Ry :2PP004: 2P* -425.874523030 Ry :2P 004: 2P -395.509170115 Ry :3S 004: 3S -95.665011198 Ry :3PP004: 3P* -84.799054556 Ry :3P 004: 3P -78.880565835 Ry :3DD004: 3D* -59.858736443 Ry :3D 004: 3D -58.592576699 Ry :4S 004: 4S -18.370869672 Ry :4PP004: 4P* -14.374059566 Ry :4P 004: 4P -13.116296045 Ry :4DD004: 4D* -6.567876162 Ry :4D 004: 4D -6.349760760 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843188 0.000000 14883.132030 14888.975219 :RTO002: 2 39.259198 0.000000 34991.573590 35030.832788 :RTO003: 3 15.200795 0.000000 304.050006 319.250801 :RTO004: 4 321.195834 0.000000 350518.815315 350840.011149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233352 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213351 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0004096 for atom 1 spin 1) 0.0001546 :BIG check (qbig,qrms,qtot) 0.137D-03 0.156D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.349D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.187D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.138D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.187D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.251D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 30.7828 Expected 0.5169 Next 0.0167 All 36.8597 :INFO : Bounds 0.967D-01 0.200D+00 0.597D+01 0.967D-01 :DIRM : MEMORY 8/8 RESCALE 2.509 RED 30.783 PRED 0.517 NEXT 0.017 :INFO : DMIXM and Projections 0.967D-01 0.167D-01 :DIRP : |BROYD|= 0.740D-05 |PRATT|= 0.922D-04 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.441D-04 |PRATT|= 0.565D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.409 0.000 0.000 155.409 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.391 0.000 0.000 121.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.409 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.391000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87632 *10**21 V / m**2 V20 TOT/SRF= 0.75892 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43816 0.00000 0.00000 -0.43816 0.00000 0.00000 0.00000 -0.43816 0.00000 0.00000 -0.43816 0.00000 0.00000 0.00000 0.87632 0.00000 0.00000 0.87632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92165 *10**21 V / m**2 V20 TOT/SRF= -1.66420 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96083 0.00000 0.00000 0.96083 0.00000 0.00000 0.00000 0.96083 0.00000 0.00000 0.96083 0.00000 0.00000 0.00000 -1.92165 0.00000 0.00000 -1.92165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07917 *10**21 V / m**2 V20 TOT/SRF= 0.93459 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 1.07917 0.00000 0.00000 1.07917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89527E-01 :EFG004: EFG = 3.38541 *10**21 V / m**2 V20 TOT/SRF= 2.93186 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69271 0.00000 0.00000 -1.69271 0.00000 0.00000 0.00000 -1.69271 0.00000 0.00000 -1.69271 0.00000 0.00000 0.00000 3.38541 0.00000 0.00000 3.38541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.454 0.000 0.000 740.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.528 0.000 0.000 884.528 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653717E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216151E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216151E-02 :DEN : DENSITY INTEGRALS = -19163.390005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451427 -3.3451427 -3.3410382 -3.3410382 -3.3354309 :EIG00006: -3.3345590 -1.9698736 -1.9696314 -1.9690550 -1.9690550 :EIG00011: -1.9689981 -1.9689981 -1.9688864 -1.9688665 -1.9680183 :EIG00016: -1.9679728 -1.7317714 -1.7150993 -0.7946728 -0.6966046 :EIG00021: -0.5455864 -0.5455864 -0.5190633 -0.5105228 -0.5105228 :EIG00026: -0.4259951 -0.2543098 -0.1731079 0.2467390 0.2830038 :EIG00031: 0.2857235 0.3035758 0.3035758 0.3385878 0.3385878 :EIG00036: 0.3439004 0.3945149 0.4135583 0.4135583 0.4139571 :EIG00041: 0.4139571 0.4918526 0.5300095 0.5304948 0.5573432 :EIG00046: 0.5573432 0.5723985 0.6798251 0.7547335 0.7547335 :EIG00051: 0.7580694 0.7831201 0.8341871 0.8354802 0.8365075 :EIG00056: 0.8476993 0.8476993 0.8567383 0.8567383 0.8585214 :EIG00061: 0.8619866 0.8664889 0.8664889 0.8738355 0.8823487 :EIG00066: 0.8823487 0.8997714 0.9360187 0.9628915 0.9929346 :EIG00071: 1.0102505 1.0599573 1.0797281 1.0869739 1.0869739 :EIG00076: 1.1075649 1.1075649 1.1828000 1.2506693 1.2506693 :EIG00081: 1.2673668 1.3575505 1.4378101 1.4616599 1.4616599 :EIG00086: 1.5270423 1.5308793 1.5705365 1.5767408 1.5767408 :EIG00091: 1.6784695 1.6784695 1.6930578 1.7609057 1.8689459 :EIG00096: 1.9086266 1.9086266 1.9480408 1.9673942 1.9673942 :EIG00101: 1.9685487 1.9909552 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421631 2.00000000 :BAN00039: 39 0.378787 0.441233 2.00000000 :BAN00040: 40 0.401077 0.443051 2.00000000 :BAN00041: 41 0.413578 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496288 2.00000000 :BAN00043: 43 0.452404 0.530012 2.00000000 :BAN00044: 44 0.460546 0.547835 1.98179200 :BAN00045: 45 0.496351 0.558842 1.93253322 :BAN00046: 46 0.498284 0.558842 1.90573187 :BAN00047: 47 0.516142 0.658461 0.09575173 :BAN00048: 48 0.519630 0.681896 0.08419118 :BAN00049: 49 0.595381 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744189 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836255 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.874696 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903301 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207548 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362433 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843274732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241858479 Ry :2S 001: 2S -59.165329666 Ry :2PP001: 2P* -50.867631929 Ry :2P 001: 2P -49.950201281 Ry :3S 001: 3S -5.834049998 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.058 0.000 0.000 -585.058 :1S 002: 1S -860.074018158 Ry :2S 002: 2S -108.206246351 Ry :2PP002: 2P* -96.562825483 Ry :2P 002: 2P -93.875537936 Ry :3S 002: 3S -12.963066682 Ry :3PP002: 3P* -9.052023426 Ry :3P 002: 3P -8.682971683 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715328 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.141 0.000 0.000 -763.141 :1S 004: 1S -2844.676045795 Ry :2S 004: 2S -451.660213896 Ry :2PP004: 2P* -425.874522216 Ry :2P 004: 2P -395.509169312 Ry :3S 004: 3S -95.665010702 Ry :3PP004: 3P* -84.799054046 Ry :3P 004: 3P -78.880565339 Ry :3DD004: 3D* -59.858735908 Ry :3D 004: 3D -58.592576169 Ry :4S 004: 4S -18.370869481 Ry :4PP004: 4P* -14.374059384 Ry :4P 004: 4P -13.116295877 Ry :4DD004: 4D* -6.567876018 Ry :4D 004: 4D -6.349760620 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843185 0.000000 14883.132057 14888.975242 :RTO002: 2 39.259199 0.000000 34991.573546 35030.832745 :RTO003: 3 15.200795 0.000000 304.050006 319.250801 :RTO004: 4 321.195828 0.000000 350518.815300 350840.011127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0004057 for atom 1 spin 1) 0.0001536 :BIG check (qbig,qrms,qtot) 0.135D-03 0.154D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10885 DISTAN 0.348D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.185D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.137D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.188D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.248D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.9952 Expected 0.0167 Next 0.0093 All 0.9935 :INFO : Bounds 0.974D-01 0.200D+00 0.108D+02 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 2.480 RED 0.995 PRED 0.017 NEXT 0.009 :INFO : DMIXM and Projections 0.974D-01 0.926D-02 :DIRP : |BROYD|= 0.207D-04 |PRATT|= 0.914D-04 ANGLE= 95.7 DEGREES :DIRB : |BROYD|= 0.877D-04 |PRATT|= 0.565D-03 ANGLE= 123.2 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.396 0.000 0.000 155.396 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.387 0.000 0.000 121.387 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.396 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.387 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.387000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87661 *10**21 V / m**2 V20 TOT/SRF= 0.75917 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43830 0.00000 0.00000 -0.43830 0.00000 0.00000 0.00000 -0.43830 0.00000 0.00000 -0.43830 0.00000 0.00000 0.00000 0.87661 0.00000 0.00000 0.87661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92160 *10**21 V / m**2 V20 TOT/SRF= -1.66415 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96080 0.00000 0.00000 0.96080 0.00000 0.00000 0.00000 0.96080 0.00000 0.00000 0.96080 0.00000 0.00000 0.00000 -1.92160 0.00000 0.00000 -1.92160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07919 *10**21 V / m**2 V20 TOT/SRF= 0.93460 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 1.07919 0.00000 0.00000 1.07919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89527E-01 :EFG004: EFG = 3.38559 *10**21 V / m**2 V20 TOT/SRF= 2.93201 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69280 0.00000 0.00000 -1.69280 0.00000 0.00000 0.00000 -1.69280 0.00000 0.00000 -1.69280 0.00000 0.00000 0.00000 3.38559 0.00000 0.00000 3.38559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.562 0.000 0.000 740.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.530 0.000 0.000 884.530 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587467E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653732E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653732E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216160E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216160E-02 :DEN : DENSITY INTEGRALS = -19163.389727 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451420 -3.3451420 -3.3410376 -3.3410376 -3.3354309 :EIG00006: -3.3345590 -1.9698750 -1.9696328 -1.9690565 -1.9690565 :EIG00011: -1.9689996 -1.9689996 -1.9688878 -1.9688679 -1.9680198 :EIG00016: -1.9679743 -1.7317715 -1.7150994 -0.7946730 -0.6966048 :EIG00021: -0.5455863 -0.5455863 -0.5190634 -0.5105227 -0.5105227 :EIG00026: -0.4259952 -0.2543103 -0.1731079 0.2467390 0.2830039 :EIG00031: 0.2857235 0.3035757 0.3035757 0.3385877 0.3385877 :EIG00036: 0.3439002 0.3945149 0.4135581 0.4135581 0.4139569 :EIG00041: 0.4139569 0.4918527 0.5300097 0.5304951 0.5573431 :EIG00046: 0.5573431 0.5723990 0.6798254 0.7547340 0.7547340 :EIG00051: 0.7580697 0.7831203 0.8341867 0.8354800 0.8365072 :EIG00056: 0.8476990 0.8476990 0.8567380 0.8567380 0.8585211 :EIG00061: 0.8619863 0.8664885 0.8664885 0.8738352 0.8823483 :EIG00066: 0.8823483 0.8997717 0.9360183 0.9628916 0.9929345 :EIG00071: 1.0102507 1.0599571 1.0797284 1.0869738 1.0869738 :EIG00076: 1.1075648 1.1075648 1.1828000 1.2506694 1.2506694 :EIG00081: 1.2673668 1.3575504 1.4378104 1.4616598 1.4616598 :EIG00086: 1.5270423 1.5308796 1.5705364 1.5767406 1.5767406 :EIG00091: 1.6784697 1.6784697 1.6930568 1.7609061 1.8689457 :EIG00096: 1.9086265 1.9086265 1.9480412 1.9673942 1.9673942 :EIG00101: 1.9685487 1.9909550 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421631 2.00000000 :BAN00039: 39 0.378787 0.441233 2.00000000 :BAN00040: 40 0.401077 0.443051 2.00000000 :BAN00041: 41 0.413578 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496288 2.00000000 :BAN00043: 43 0.452404 0.530012 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179177 :BAN00045: 45 0.496351 0.558842 1.93253400 :BAN00046: 46 0.498284 0.558842 1.90573186 :BAN00047: 47 0.516142 0.658461 0.09575143 :BAN00048: 48 0.519630 0.681896 0.08419095 :BAN00049: 49 0.595381 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836255 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.874458 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903305 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207538 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362492 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999989 :SUM : SUM OF EIGENVALUES = -81.843303481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241856517 Ry :2S 001: 2S -59.165328131 Ry :2PP001: 2P* -50.867630324 Ry :2P 001: 2P -49.950199682 Ry :3S 001: 3S -5.834049491 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.120 0.000 0.000 -585.120 :1S 002: 1S -860.074023296 Ry :2S 002: 2S -108.206250635 Ry :2PP002: 2P* -96.562829943 Ry :2P 002: 2P -93.875542372 Ry :3S 002: 3S -12.963068287 Ry :3PP002: 3P* -9.052025008 Ry :3P 002: 3P -8.682973215 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715449 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.136 0.000 0.000 -763.136 :1S 004: 1S -2844.676049399 Ry :2S 004: 2S -451.660216964 Ry :2PP004: 2P* -425.874525404 Ry :2P 004: 2P -395.509172459 Ry :3S 004: 3S -95.665012720 Ry :3PP004: 3P* -84.799056117 Ry :3P 004: 3P -78.880567356 Ry :3DD004: 3D* -59.858738069 Ry :3D 004: 3D -58.592578311 Ry :4S 004: 4S -18.370870408 Ry :4PP004: 4P* -14.374060281 Ry :4P 004: 4P -13.116296724 Ry :4DD004: 4D* -6.567876783 Ry :4D 004: 4D -6.349761370 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843193 0.000000 14883.132000 14888.975193 :RTO002: 2 39.259200 0.000000 34991.573656 35030.832856 :RTO003: 3 15.200795 0.000000 304.050006 319.250801 :RTO004: 4 321.195849 0.000000 350518.815426 350840.011275 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213354 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0004128 for atom 1 spin 1) 0.0001558 :BIG check (qbig,qrms,qtot) 0.138D-03 0.157D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.349D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.188D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.143D+01 :INFO : Block 2 0.562D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.188D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.260D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 1.0087 Expected 0.0093 Next 0.0126 All 1.0133 :INFO : Bounds 0.961D-01 0.200D+00 0.794D+01 0.961D-01 :DIRM : MEMORY 8/8 RESCALE 2.600 RED 1.009 PRED 0.009 NEXT 0.013 :INFO : DMIXM and Projections 0.961D-01 0.126D-01 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.949D-04 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.371D-04 |PRATT|= 0.565D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.442 0.000 0.000 155.442 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.442 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.442000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87612 *10**21 V / m**2 V20 TOT/SRF= 0.75875 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43806 0.00000 0.00000 -0.43806 0.00000 0.00000 0.00000 -0.43806 0.00000 0.00000 -0.43806 0.00000 0.00000 0.00000 0.87612 0.00000 0.00000 0.87612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92189 *10**21 V / m**2 V20 TOT/SRF= -1.66440 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96094 0.00000 0.00000 0.96094 0.00000 0.00000 0.00000 0.96094 0.00000 0.00000 0.96094 0.00000 0.00000 0.00000 -1.92189 0.00000 0.00000 -1.92189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07919 *10**21 V / m**2 V20 TOT/SRF= 0.93461 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 1.07919 0.00000 0.00000 1.07919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89527E-01 :EFG004: EFG = 3.38546 *10**21 V / m**2 V20 TOT/SRF= 2.93189 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69273 0.00000 0.00000 -1.69273 0.00000 0.00000 0.00000 -1.69273 0.00000 0.00000 -1.69273 0.00000 0.00000 0.00000 3.38546 0.00000 0.00000 3.38546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.530 0.000 0.000 740.530 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.535 0.000 0.000 884.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653731E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653731E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :DEN : DENSITY INTEGRALS = -19163.389672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451429 -3.3451429 -3.3410384 -3.3410384 -3.3354305 :EIG00006: -3.3345586 -1.9698754 -1.9696332 -1.9690568 -1.9690568 :EIG00011: -1.9689999 -1.9689999 -1.9688882 -1.9688683 -1.9680201 :EIG00016: -1.9679747 -1.7317717 -1.7150996 -0.7946733 -0.6966052 :EIG00021: -0.5455866 -0.5455866 -0.5190636 -0.5105230 -0.5105230 :EIG00026: -0.4259954 -0.2543103 -0.1731080 0.2467386 0.2830038 :EIG00031: 0.2857231 0.3035753 0.3035753 0.3385878 0.3385878 :EIG00036: 0.3438998 0.3945144 0.4135577 0.4135577 0.4139569 :EIG00041: 0.4139569 0.4918530 0.5300090 0.5304953 0.5573431 :EIG00046: 0.5573431 0.5723982 0.6798251 0.7547338 0.7547338 :EIG00051: 0.7580696 0.7831202 0.8341865 0.8354796 0.8365072 :EIG00056: 0.8476989 0.8476989 0.8567379 0.8567379 0.8585210 :EIG00061: 0.8619863 0.8664885 0.8664885 0.8738351 0.8823482 :EIG00066: 0.8823482 0.8997714 0.9360182 0.9628913 0.9929345 :EIG00071: 1.0102503 1.0599571 1.0797281 1.0869736 1.0869736 :EIG00076: 1.1075646 1.1075646 1.1827997 1.2506692 1.2506692 :EIG00081: 1.2673668 1.3575502 1.4378101 1.4616596 1.4616596 :EIG00086: 1.5270422 1.5308793 1.5705365 1.5767406 1.5767406 :EIG00091: 1.6784693 1.6784693 1.6930570 1.7609060 1.8689457 :EIG00096: 1.9086266 1.9086266 1.9480411 1.9673940 1.9673940 :EIG00101: 1.9685485 1.9909546 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421630 2.00000000 :BAN00039: 39 0.378787 0.441233 2.00000000 :BAN00040: 40 0.401077 0.443051 2.00000000 :BAN00041: 41 0.413577 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496288 2.00000000 :BAN00043: 43 0.452404 0.530011 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179129 :BAN00045: 45 0.496350 0.558842 1.93253360 :BAN00046: 46 0.498284 0.558842 1.90573098 :BAN00047: 47 0.516142 0.658461 0.09575214 :BAN00048: 48 0.519630 0.681896 0.08419199 :BAN00049: 49 0.595381 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836254 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.874870 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903314 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207537 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362499 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843328801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241860234 Ry :2S 001: 2S -59.165330536 Ry :2PP001: 2P* -50.867632914 Ry :2P 001: 2P -49.950202256 Ry :3S 001: 3S -5.834050013 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.102 0.000 0.000 -585.102 :1S 002: 1S -860.074023039 Ry :2S 002: 2S -108.206250672 Ry :2PP002: 2P* -96.562829934 Ry :2P 002: 2P -93.875542368 Ry :3S 002: 3S -12.963068653 Ry :3PP002: 3P* -9.052025374 Ry :3P 002: 3P -8.682973585 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715856 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.139 0.000 0.000 -763.139 :1S 004: 1S -2844.676048379 Ry :2S 004: 2S -451.660216150 Ry :2PP004: 2P* -425.874524545 Ry :2P 004: 2P -395.509171615 Ry :3S 004: 3S -95.665012289 Ry :3PP004: 3P* -84.799055667 Ry :3P 004: 3P -78.880566925 Ry :3DD004: 3D* -59.858737587 Ry :3D 004: 3D -58.592577836 Ry :4S 004: 4S -18.370870334 Ry :4PP004: 4P* -14.374060215 Ry :4P 004: 4P -13.116296674 Ry :4DD004: 4D* -6.567876759 Ry :4D 004: 4D -6.349761351 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843187 0.000000 14883.131930 14888.975118 :RTO002: 2 39.259209 0.000000 34991.573736 35030.832944 :RTO003: 3 15.200795 0.000000 304.050006 319.250801 :RTO004: 4 321.195836 0.000000 350518.815203 350840.011040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001557 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0004073 for atom 1 spin 1) 0.0001540 :BIG check (qbig,qrms,qtot) 0.136D-03 0.155D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10880 DISTAN 0.346D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.186D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.152D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.191D+01 :INFO : Block 5 0.169D+01 :INFO : Dynamic rescale 0.278D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.9914 Expected 0.0126 Next 0.0133 All 0.9905 :INFO : Bounds 0.970D-01 0.200D+00 0.754D+01 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 2.777 RED 0.991 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.970D-01 0.133D-01 :DIRP : |BROYD|= 0.197D-05 |PRATT|= 0.102D-03 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.981D-05 |PRATT|= 0.566D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444706 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.428 0.000 0.000 155.428 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.428 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87604 *10**21 V / m**2 V20 TOT/SRF= 0.75868 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43802 0.00000 0.00000 -0.43802 0.00000 0.00000 0.00000 -0.43802 0.00000 0.00000 -0.43802 0.00000 0.00000 0.00000 0.87604 0.00000 0.00000 0.87604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92191 *10**21 V / m**2 V20 TOT/SRF= -1.66442 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96095 0.00000 0.00000 0.96095 0.00000 0.00000 0.00000 0.96095 0.00000 0.00000 0.96095 0.00000 0.00000 0.00000 -1.92191 0.00000 0.00000 -1.92191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07919 *10**21 V / m**2 V20 TOT/SRF= 0.93461 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 1.07919 0.00000 0.00000 1.07919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89527E-01 :EFG004: EFG = 3.38543 *10**21 V / m**2 V20 TOT/SRF= 2.93187 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69271 0.00000 0.00000 -1.69271 0.00000 0.00000 0.00000 -1.69271 0.00000 0.00000 -1.69271 0.00000 0.00000 0.00000 3.38543 0.00000 0.00000 3.38543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.525 0.000 0.000 740.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.540 0.000 0.000 884.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587410E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587410E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653729E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653729E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216161E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216161E-02 :DEN : DENSITY INTEGRALS = -19163.389641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451430 -3.3451430 -3.3410386 -3.3410386 -3.3354303 :EIG00006: -3.3345584 -1.9698755 -1.9696333 -1.9690569 -1.9690569 :EIG00011: -1.9690000 -1.9690000 -1.9688883 -1.9688684 -1.9680202 :EIG00016: -1.9679748 -1.7317718 -1.7150997 -0.7946735 -0.6966054 :EIG00021: -0.5455868 -0.5455868 -0.5190637 -0.5105231 -0.5105231 :EIG00026: -0.4259955 -0.2543103 -0.1731080 0.2467385 0.2830038 :EIG00031: 0.2857229 0.3035752 0.3035752 0.3385878 0.3385878 :EIG00036: 0.3438998 0.3945143 0.4135576 0.4135576 0.4139570 :EIG00041: 0.4139570 0.4918532 0.5300088 0.5304953 0.5573432 :EIG00046: 0.5573432 0.5723981 0.6798251 0.7547338 0.7547338 :EIG00051: 0.7580695 0.7831201 0.8341863 0.8354795 0.8365072 :EIG00056: 0.8476987 0.8476987 0.8567378 0.8567378 0.8585209 :EIG00061: 0.8619862 0.8664883 0.8664883 0.8738349 0.8823480 :EIG00066: 0.8823480 0.8997713 0.9360181 0.9628912 0.9929344 :EIG00071: 1.0102502 1.0599571 1.0797281 1.0869735 1.0869735 :EIG00076: 1.1075646 1.1075646 1.1827996 1.2506691 1.2506691 :EIG00081: 1.2673667 1.3575502 1.4378101 1.4616596 1.4616596 :EIG00086: 1.5270422 1.5308792 1.5705365 1.5767406 1.5767406 :EIG00091: 1.6784692 1.6784692 1.6930571 1.7609059 1.8689457 :EIG00096: 1.9086266 1.9086266 1.9480410 1.9673939 1.9673939 :EIG00101: 1.9685485 1.9909546 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421630 2.00000000 :BAN00039: 39 0.378787 0.441233 2.00000000 :BAN00040: 40 0.401076 0.443051 2.00000000 :BAN00041: 41 0.413577 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496289 2.00000000 :BAN00043: 43 0.452404 0.530011 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179116 :BAN00045: 45 0.496350 0.558842 1.93253347 :BAN00046: 46 0.498284 0.558842 1.90573073 :BAN00047: 47 0.516141 0.658461 0.09575235 :BAN00048: 48 0.519630 0.681896 0.08419229 :BAN00049: 49 0.595381 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836254 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.874975 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903305 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207537 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362493 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999978 :SUM : SUM OF EIGENVALUES = -81.843341310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241860485 Ry :2S 001: 2S -59.165330730 Ry :2PP001: 2P* -50.867633119 Ry :2P 001: 2P -49.950202460 Ry :3S 001: 3S -5.834050032 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.099 0.000 0.000 -585.099 :1S 002: 1S -860.074023225 Ry :2S 002: 2S -108.206250830 Ry :2PP002: 2P* -96.562830096 Ry :2P 002: 2P -93.875542531 Ry :3S 002: 3S -12.963068750 Ry :3PP002: 3P* -9.052025471 Ry :3P 002: 3P -8.682973680 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545716059 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.144 0.000 0.000 -763.144 :1S 004: 1S -2844.676048526 Ry :2S 004: 2S -451.660216305 Ry :2PP004: 2P* -425.874524699 Ry :2P 004: 2P -395.509171770 Ry :3S 004: 3S -95.665012462 Ry :3PP004: 3P* -84.799055839 Ry :3P 004: 3P -78.880567098 Ry :3DD004: 3D* -59.858737758 Ry :3D 004: 3D -58.592578007 Ry :4S 004: 4S -18.370870509 Ry :4PP004: 4P* -14.374060389 Ry :4P 004: 4P -13.116296847 Ry :4DD004: 4D* -6.567876930 Ry :4D 004: 4D -6.349761521 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843186 0.000000 14883.131936 14888.975122 :RTO002: 2 39.259209 0.000000 34991.573733 35030.832942 :RTO003: 3 15.200795 0.000000 304.050006 319.250801 :RTO004: 4 321.195838 0.000000 350518.815211 350840.011050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233349 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001558 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000105 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0004071 for atom 1 spin 1) 0.0001540 :BIG check (qbig,qrms,qtot) 0.136D-03 0.155D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10880 DISTAN 0.345D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.186D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.163D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.201D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 0.9981 Expected 0.0133 Next 0.0133 All 0.9997 :INFO : Bounds 0.970D-01 0.200D+00 0.752D+01 0.970D-01 :DIRM : MEMORY 8/8 RESCALE 3.028 RED 0.998 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.970D-01 0.133D-01 :DIRP : |BROYD|= 0.274D-04 |PRATT|= 0.110D-03 ANGLE= 91.1 DEGREES :DIRB : |BROYD|= 0.364D-04 |PRATT|= 0.568D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.426 0.000 0.000 155.426 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.426 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87597 *10**21 V / m**2 V20 TOT/SRF= 0.75861 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43798 0.00000 0.00000 -0.43798 0.00000 0.00000 0.00000 -0.43798 0.00000 0.00000 -0.43798 0.00000 0.00000 0.00000 0.87597 0.00000 0.00000 0.87597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92198 *10**21 V / m**2 V20 TOT/SRF= -1.66448 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96099 0.00000 0.00000 0.96099 0.00000 0.00000 0.00000 0.96099 0.00000 0.00000 0.96099 0.00000 0.00000 0.00000 -1.92198 0.00000 0.00000 -1.92198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07919 *10**21 V / m**2 V20 TOT/SRF= 0.93461 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 1.07919 0.00000 0.00000 1.07919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89526E-01 :EFG004: EFG = 3.38543 *10**21 V / m**2 V20 TOT/SRF= 2.93187 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69272 0.00000 0.00000 -1.69272 0.00000 0.00000 0.00000 -1.69272 0.00000 0.00000 -1.69272 0.00000 0.00000 0.00000 3.38543 0.00000 0.00000 3.38543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.517 0.000 0.000 740.517 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.535 0.000 0.000 884.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653728E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653728E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :DEN : DENSITY INTEGRALS = -19163.389687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451417 -3.3451417 -3.3410372 -3.3410372 -3.3354289 :EIG00006: -3.3345569 -1.9698750 -1.9696329 -1.9690565 -1.9690565 :EIG00011: -1.9689996 -1.9689996 -1.9688879 -1.9688680 -1.9680197 :EIG00016: -1.9679743 -1.7317724 -1.7151003 -0.7946741 -0.6966061 :EIG00021: -0.5455874 -0.5455874 -0.5190642 -0.5105237 -0.5105237 :EIG00026: -0.4259961 -0.2543104 -0.1731080 0.2467381 0.2830039 :EIG00031: 0.2857223 0.3035745 0.3035745 0.3385882 0.3385882 :EIG00036: 0.3438998 0.3945151 0.4135571 0.4135571 0.4139572 :EIG00041: 0.4139572 0.4918541 0.5300099 0.5304960 0.5573439 :EIG00046: 0.5573439 0.5723992 0.6798248 0.7547342 0.7547342 :EIG00051: 0.7580693 0.7831197 0.8341858 0.8354798 0.8365068 :EIG00056: 0.8476982 0.8476982 0.8567373 0.8567373 0.8585204 :EIG00061: 0.8619857 0.8664878 0.8664878 0.8738344 0.8823475 :EIG00066: 0.8823475 0.8997707 0.9360177 0.9628907 0.9929340 :EIG00071: 1.0102496 1.0599569 1.0797277 1.0869731 1.0869731 :EIG00076: 1.1075641 1.1075641 1.1827992 1.2506688 1.2506688 :EIG00081: 1.2673663 1.3575498 1.4378099 1.4616592 1.4616592 :EIG00086: 1.5270422 1.5308787 1.5705363 1.5767404 1.5767404 :EIG00091: 1.6784688 1.6784688 1.6930568 1.7609056 1.8689453 :EIG00096: 1.9086261 1.9086261 1.9480406 1.9673936 1.9673936 :EIG00101: 1.9685480 1.9909541 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421630 2.00000000 :BAN00039: 39 0.378787 0.441234 2.00000000 :BAN00040: 40 0.401076 0.443052 2.00000000 :BAN00041: 41 0.413577 0.460255 2.00000000 :BAN00042: 42 0.442313 0.496290 2.00000000 :BAN00043: 43 0.452404 0.530012 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179113 :BAN00045: 45 0.496351 0.558842 1.93253277 :BAN00046: 46 0.498285 0.558842 1.90573042 :BAN00047: 47 0.516142 0.658461 0.09575261 :BAN00048: 48 0.519631 0.681895 0.08419308 :BAN00049: 49 0.595382 0.754734 0.00000000 :BAN00050: 50 0.595839 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835037 0.00000000 :BAN00052: 52 0.783120 0.836254 0.00000000 :BAN00053: 53 0.821911 0.841648 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.875057 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903342 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207533 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498963 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362499 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843315823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241857820 Ry :2S 001: 2S -59.165328143 Ry :2PP001: 2P* -50.867630502 Ry :2P 001: 2P -49.950199846 Ry :3S 001: 3S -5.834048574 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.093 0.000 0.000 -585.093 :1S 002: 1S -860.074022647 Ry :2S 002: 2S -108.206250340 Ry :2PP002: 2P* -96.562829596 Ry :2P 002: 2P -93.875542032 Ry :3S 002: 3S -12.963068270 Ry :3PP002: 3P* -9.052024993 Ry :3P 002: 3P -8.682973204 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545716767 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.140 0.000 0.000 -763.140 :1S 004: 1S -2844.676049013 Ry :2S 004: 2S -451.660216777 Ry :2PP004: 2P* -425.874525173 Ry :2P 004: 2P -395.509172243 Ry :3S 004: 3S -95.665012918 Ry :3PP004: 3P* -84.799056296 Ry :3P 004: 3P -78.880567554 Ry :3DD004: 3D* -59.858738215 Ry :3D 004: 3D -58.592578464 Ry :4S 004: 4S -18.370870968 Ry :4PP004: 4P* -14.374060849 Ry :4P 004: 4P -13.116297308 Ry :4DD004: 4D* -6.567877396 Ry :4D 004: 4D -6.349761988 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843186 0.000000 14883.131869 14888.975055 :RTO002: 2 39.259197 0.000000 34991.573775 35030.832972 :RTO003: 3 15.200795 0.000000 304.050006 319.250802 :RTO004: 4 321.195837 0.000000 350518.815148 350840.010986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213365 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964523 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001557 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000102 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0004121 for atom 1 spin 1) 0.0001551 :BIG check (qbig,qrms,qtot) 0.137D-03 0.157D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10875 DISTAN 0.346D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.187D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.241D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0042 Expected 0.0133 Next 0.0139 All 1.0068 :INFO : Bounds 0.964D-01 0.200D+00 0.722D+01 0.964D-01 :DIRM : MEMORY 8/8 RESCALE 3.563 RED 1.004 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.964D-01 0.139D-01 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.129D-03 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.283D-04 |PRATT|= 0.572D-03 ANGLE= 75.1 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444702 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.424 0.000 0.000 155.424 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.424 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.424000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87601 *10**21 V / m**2 V20 TOT/SRF= 0.75865 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43800 0.00000 0.00000 -0.43800 0.00000 0.00000 0.00000 -0.43800 0.00000 0.00000 -0.43800 0.00000 0.00000 0.00000 0.87601 0.00000 0.00000 0.87601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92190 *10**21 V / m**2 V20 TOT/SRF= -1.66441 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96095 0.00000 0.00000 0.96095 0.00000 0.00000 0.00000 0.96095 0.00000 0.00000 0.96095 0.00000 0.00000 0.00000 -1.92190 0.00000 0.00000 -1.92190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07919 *10**21 V / m**2 V20 TOT/SRF= 0.93460 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 1.07919 0.00000 0.00000 1.07919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89526E-01 :EFG004: EFG = 3.38544 *10**21 V / m**2 V20 TOT/SRF= 2.93187 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69272 0.00000 0.00000 -1.69272 0.00000 0.00000 0.00000 -1.69272 0.00000 0.00000 -1.69272 0.00000 0.00000 0.00000 3.38544 0.00000 0.00000 3.38544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.523 0.000 0.000 740.523 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.543 0.000 0.000 884.543 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985385E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653728E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653728E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216160E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216160E-02 :DEN : DENSITY INTEGRALS = -19163.389650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451423 -3.3451423 -3.3410378 -3.3410378 -3.3354293 :EIG00006: -3.3345574 -1.9698753 -1.9696332 -1.9690568 -1.9690568 :EIG00011: -1.9689999 -1.9689999 -1.9688882 -1.9688683 -1.9680201 :EIG00016: -1.9679746 -1.7317721 -1.7151000 -0.7946738 -0.6966058 :EIG00021: -0.5455870 -0.5455870 -0.5190639 -0.5105234 -0.5105234 :EIG00026: -0.4259958 -0.2543103 -0.1731080 0.2467383 0.2830039 :EIG00031: 0.2857226 0.3035748 0.3035748 0.3385881 0.3385881 :EIG00036: 0.3438998 0.3945147 0.4135573 0.4135573 0.4139572 :EIG00041: 0.4139572 0.4918538 0.5300094 0.5304958 0.5573437 :EIG00046: 0.5573437 0.5723987 0.6798250 0.7547341 0.7547341 :EIG00051: 0.7580695 0.7831199 0.8341860 0.8354797 0.8365070 :EIG00056: 0.8476984 0.8476984 0.8567375 0.8567375 0.8585206 :EIG00061: 0.8619859 0.8664880 0.8664880 0.8738346 0.8823477 :EIG00066: 0.8823477 0.8997710 0.9360179 0.9628910 0.9929342 :EIG00071: 1.0102500 1.0599571 1.0797279 1.0869734 1.0869734 :EIG00076: 1.1075644 1.1075644 1.1827995 1.2506690 1.2506690 :EIG00081: 1.2673666 1.3575501 1.4378101 1.4616595 1.4616595 :EIG00086: 1.5270422 1.5308790 1.5705365 1.5767406 1.5767406 :EIG00091: 1.6784691 1.6784691 1.6930571 1.7609059 1.8689456 :EIG00096: 1.9086264 1.9086264 1.9480409 1.9673938 1.9673938 :EIG00101: 1.9685483 1.9909544 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421630 2.00000000 :BAN00039: 39 0.378787 0.441234 2.00000000 :BAN00040: 40 0.401076 0.443051 2.00000000 :BAN00041: 41 0.413577 0.460254 2.00000000 :BAN00042: 42 0.442313 0.496289 2.00000000 :BAN00043: 43 0.452404 0.530012 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179107 :BAN00045: 45 0.496351 0.558842 1.93253307 :BAN00046: 46 0.498285 0.558842 1.90573046 :BAN00047: 47 0.516142 0.658461 0.09575256 :BAN00048: 48 0.519630 0.681896 0.08419284 :BAN00049: 49 0.595382 0.754734 0.00000000 :BAN00050: 50 0.595838 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836254 0.00000000 :BAN00053: 53 0.821911 0.841648 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.875084 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903325 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207535 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362494 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843322537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241858415 Ry :2S 001: 2S -59.165328963 Ry :2PP001: 2P* -50.867631301 Ry :2P 001: 2P -49.950200647 Ry :3S 001: 3S -5.834049146 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.097 0.000 0.000 -585.097 :1S 002: 1S -860.074023300 Ry :2S 002: 2S -108.206250847 Ry :2PP002: 2P* -96.562830125 Ry :2P 002: 2P -93.875542557 Ry :3S 002: 3S -12.963068611 Ry :3PP002: 3P* -9.052025331 Ry :3P 002: 3P -8.682973538 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545716722 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.147 0.000 0.000 -763.147 :1S 004: 1S -2844.676049124 Ry :2S 004: 2S -451.660216852 Ry :2PP004: 2P* -425.874525255 Ry :2P 004: 2P -395.509172323 Ry :3S 004: 3S -95.665012921 Ry :3PP004: 3P* -84.799056303 Ry :3P 004: 3P -78.880567557 Ry :3DD004: 3D* -59.858738229 Ry :3D 004: 3D -58.592578476 Ry :4S 004: 4S -18.370870870 Ry :4PP004: 4P* -14.374060747 Ry :4P 004: 4P -13.116297200 Ry :4DD004: 4D* -6.567877274 Ry :4D 004: 4D -6.349761863 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843187 0.000000 14883.131915 14888.975101 :RTO002: 2 39.259204 0.000000 34991.573739 35030.832944 :RTO003: 3 15.200796 0.000000 304.050006 319.250803 :RTO004: 4 321.195844 0.000000 350518.815242 350840.011086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213366 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0004100 for atom 1 spin 1) 0.0001544 :BIG check (qbig,qrms,qtot) 0.137D-03 0.156D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10879 DISTAN 0.346D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.186D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9980 Expected 0.0139 Next 0.0107 All 0.9958 :INFO : Bounds 0.968D-01 0.200D+00 0.931D+01 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 3.751 RED 0.998 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.968D-01 0.107D-01 :DIRP : |BROYD|= 0.509D-04 |PRATT|= 0.137D-03 ANGLE= 111.4 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.574D-03 ANGLE= 142.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.426 0.000 0.000 155.426 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.426 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87668 *10**21 V / m**2 V20 TOT/SRF= 0.75923 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43834 0.00000 0.00000 -0.43834 0.00000 0.00000 0.00000 -0.43834 0.00000 0.00000 -0.43834 0.00000 0.00000 0.00000 0.87668 0.00000 0.00000 0.87668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92169 *10**21 V / m**2 V20 TOT/SRF= -1.66423 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96085 0.00000 0.00000 0.96085 0.00000 0.00000 0.00000 0.96085 0.00000 0.00000 0.96085 0.00000 0.00000 0.00000 -1.92169 0.00000 0.00000 -1.92169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93463 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 1.07921 0.00000 0.00000 1.07921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89526E-01 :EFG004: EFG = 3.38572 *10**21 V / m**2 V20 TOT/SRF= 2.93212 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69286 0.00000 0.00000 -1.69286 0.00000 0.00000 0.00000 -1.69286 0.00000 0.00000 -1.69286 0.00000 0.00000 0.00000 3.38572 0.00000 0.00000 3.38572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.549 0.000 0.000 740.549 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.515 0.000 0.000 884.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653737E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216166E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216166E-02 :DEN : DENSITY INTEGRALS = -19163.389960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451396 -3.3451396 -3.3410351 -3.3410351 -3.3354302 :EIG00006: -3.3345582 -1.9698735 -1.9696313 -1.9690550 -1.9690550 :EIG00011: -1.9689981 -1.9689981 -1.9688863 -1.9688664 -1.9680183 :EIG00016: -1.9679728 -1.7317719 -1.7150997 -0.7946737 -0.6966056 :EIG00021: -0.5455868 -0.5455868 -0.5190640 -0.5105232 -0.5105232 :EIG00026: -0.4259958 -0.2543104 -0.1731077 0.2467386 0.2830038 :EIG00031: 0.2857227 0.3035749 0.3035749 0.3385881 0.3385881 :EIG00036: 0.3439005 0.3945166 0.4135575 0.4135575 0.4139572 :EIG00041: 0.4139572 0.4918532 0.5300118 0.5304956 0.5573437 :EIG00046: 0.5573437 0.5724014 0.6798252 0.7547345 0.7547345 :EIG00051: 0.7580695 0.7831200 0.8341865 0.8354805 0.8365067 :EIG00056: 0.8476990 0.8476990 0.8567379 0.8567379 0.8585211 :EIG00061: 0.8619862 0.8664885 0.8664885 0.8738352 0.8823483 :EIG00066: 0.8823483 0.8997711 0.9360182 0.9628910 0.9929342 :EIG00071: 1.0102501 1.0599567 1.0797279 1.0869733 1.0869733 :EIG00076: 1.1075642 1.1075642 1.1827993 1.2506691 1.2506691 :EIG00081: 1.2673663 1.3575499 1.4378101 1.4616594 1.4616594 :EIG00086: 1.5270424 1.5308789 1.5705360 1.5767402 1.5767402 :EIG00091: 1.6784691 1.6784691 1.6930562 1.7609057 1.8689449 :EIG00096: 1.9086259 1.9086259 1.9480407 1.9673938 1.9673938 :EIG00101: 1.9685480 1.9909545 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421630 2.00000000 :BAN00039: 39 0.378788 0.441234 2.00000000 :BAN00040: 40 0.401076 0.443051 2.00000000 :BAN00041: 41 0.413577 0.460256 2.00000000 :BAN00042: 42 0.442313 0.496289 2.00000000 :BAN00043: 43 0.452404 0.530014 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179251 :BAN00045: 45 0.496352 0.558842 1.93253341 :BAN00046: 46 0.498285 0.558842 1.90573270 :BAN00047: 47 0.516143 0.658461 0.09575080 :BAN00048: 48 0.519631 0.681896 0.08419059 :BAN00049: 49 0.595383 0.754734 0.00000000 :BAN00050: 50 0.595840 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836254 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.873970 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903378 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207529 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498963 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362532 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843253318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241855584 Ry :2S 001: 2S -59.165325728 Ry :2PP001: 2P* -50.867628083 Ry :2P 001: 2P -49.950197428 Ry :3S 001: 3S -5.834047453 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.110 0.000 0.000 -585.110 :1S 002: 1S -860.074020576 Ry :2S 002: 2S -108.206248481 Ry :2PP002: 2P* -96.562827707 Ry :2P 002: 2P -93.875540146 Ry :3S 002: 3S -12.963066680 Ry :3PP002: 3P* -9.052023409 Ry :3P 002: 3P -8.682971627 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715639 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.119 0.000 0.000 -763.119 :1S 004: 1S -2844.676048128 Ry :2S 004: 2S -451.660215836 Ry :2PP004: 2P* -425.874524246 Ry :2P 004: 2P -395.509171312 Ry :3S 004: 3S -95.665011865 Ry :3PP004: 3P* -84.799055248 Ry :3P 004: 3P -78.880566502 Ry :3DD004: 3D* -59.858737177 Ry :3D 004: 3D -58.592577424 Ry :4S 004: 4S -18.370869967 Ry :4PP004: 4P* -14.374059860 Ry :4P 004: 4P -13.116296331 Ry :4DD004: 4D* -6.567876451 Ry :4D 004: 4D -6.349761048 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843196 0.000000 14883.131886 14888.975081 :RTO002: 2 39.259171 0.000000 34991.573752 35030.832923 :RTO003: 3 15.200793 0.000000 304.050006 319.250799 :RTO004: 4 321.195813 0.000000 350518.815081 350840.010894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213359 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964519 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0004223 for atom 1 spin 1) 0.0001590 :BIG check (qbig,qrms,qtot) 0.141D-03 0.160D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10872 DISTAN 0.352D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.192D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.326D+01 :INFO : Block 5 0.190D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0243 Expected 0.0107 Next 0.0103 All 1.0294 :INFO : Bounds 0.940D-01 0.200D+00 0.967D+01 0.940D-01 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 1.024 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.940D-01 0.103D-01 :DIRP : |BROYD|= 0.313D-04 |PRATT|= 0.135D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.576D-04 |PRATT|= 0.574D-03 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234926 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468844 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444702 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.439 0.000 0.000 155.439 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.439 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.439000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87641 *10**21 V / m**2 V20 TOT/SRF= 0.75900 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43821 0.00000 0.00000 -0.43821 0.00000 0.00000 0.00000 -0.43821 0.00000 0.00000 -0.43821 0.00000 0.00000 0.00000 0.87641 0.00000 0.00000 0.87641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92175 *10**21 V / m**2 V20 TOT/SRF= -1.66428 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96087 0.00000 0.00000 0.96087 0.00000 0.00000 0.00000 0.96087 0.00000 0.00000 0.96087 0.00000 0.00000 0.00000 -1.92175 0.00000 0.00000 -1.92175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07920 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 1.07920 0.00000 0.00000 1.07920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89526E-01 :EFG004: EFG = 3.38560 *10**21 V / m**2 V20 TOT/SRF= 2.93202 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69280 0.00000 0.00000 -1.69280 0.00000 0.00000 0.00000 -1.69280 0.00000 0.00000 -1.69280 0.00000 0.00000 0.00000 3.38560 0.00000 0.00000 3.38560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.539 0.000 0.000 740.539 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.526 0.000 0.000 884.526 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653734E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216164E-02 :DEN : DENSITY INTEGRALS = -19163.389830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451410 -3.3451410 -3.3410366 -3.3410366 -3.3354300 :EIG00006: -3.3345581 -1.9698743 -1.9696322 -1.9690558 -1.9690558 :EIG00011: -1.9689989 -1.9689989 -1.9688872 -1.9688673 -1.9680191 :EIG00016: -1.9679737 -1.7317718 -1.7150997 -0.7946735 -0.6966053 :EIG00021: -0.5455868 -0.5455868 -0.5190638 -0.5105231 -0.5105231 :EIG00026: -0.4259956 -0.2543103 -0.1731078 0.2467387 0.2830039 :EIG00031: 0.2857230 0.3035752 0.3035752 0.3385881 0.3385881 :EIG00036: 0.3439003 0.3945156 0.4135577 0.4135577 0.4139572 :EIG00041: 0.4139572 0.4918533 0.5300106 0.5304956 0.5573436 :EIG00046: 0.5573436 0.5724000 0.6798252 0.7547343 0.7547343 :EIG00051: 0.7580695 0.7831201 0.8341864 0.8354801 0.8365070 :EIG00056: 0.8476989 0.8476989 0.8567379 0.8567379 0.8585210 :EIG00061: 0.8619862 0.8664884 0.8664884 0.8738351 0.8823482 :EIG00066: 0.8823482 0.8997712 0.9360182 0.9628912 0.9929343 :EIG00071: 1.0102502 1.0599570 1.0797280 1.0869735 1.0869735 :EIG00076: 1.1075645 1.1075645 1.1827995 1.2506692 1.2506692 :EIG00081: 1.2673666 1.3575501 1.4378102 1.4616596 1.4616596 :EIG00086: 1.5270424 1.5308791 1.5705363 1.5767405 1.5767405 :EIG00091: 1.6784693 1.6784693 1.6930567 1.7609059 1.8689454 :EIG00096: 1.9086263 1.9086263 1.9480409 1.9673939 1.9673939 :EIG00101: 1.9685483 1.9909546 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421630 2.00000000 :BAN00039: 39 0.378787 0.441234 2.00000000 :BAN00040: 40 0.401077 0.443051 2.00000000 :BAN00041: 41 0.413577 0.460255 2.00000000 :BAN00042: 42 0.442313 0.496289 2.00000000 :BAN00043: 43 0.452404 0.530013 2.00000000 :BAN00044: 44 0.460546 0.547836 1.98179187 :BAN00045: 45 0.496351 0.558842 1.93253339 :BAN00046: 46 0.498285 0.558842 1.90573175 :BAN00047: 47 0.516142 0.658461 0.09575154 :BAN00048: 48 0.519631 0.681896 0.08419144 :BAN00049: 49 0.595382 0.754734 0.00000000 :BAN00050: 50 0.595839 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835038 0.00000000 :BAN00052: 52 0.783120 0.836254 0.00000000 :BAN00053: 53 0.821912 0.841649 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3119 1.2901 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.874456 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.903351 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207533 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498963 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.362512 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843281458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241857444 Ry :2S 001: 2S -59.165327748 Ry :2PP001: 2P* -50.867630104 Ry :2P 001: 2P -49.950199448 Ry :3S 001: 3S -5.834048477 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.106 0.000 0.000 -585.106 :1S 002: 1S -860.074021781 Ry :2S 002: 2S -108.206249518 Ry :2PP002: 2P* -96.562828766 Ry :2P 002: 2P -93.875541203 Ry :3S 002: 3S -12.963067579 Ry :3PP002: 3P* -9.052024304 Ry :3P 002: 3P -8.682972518 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715440 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.130 0.000 0.000 -763.130 :1S 004: 1S -2844.676048380 Ry :2S 004: 2S -451.660216108 Ry :2PP004: 2P* -425.874524513 Ry :2P 004: 2P -395.509171580 Ry :3S 004: 3S -95.665012172 Ry :3PP004: 3P* -84.799055553 Ry :3P 004: 3P -78.880566809 Ry :3DD004: 3D* -59.858737480 Ry :3D 004: 3D -58.592577727 Ry :4S 004: 4S -18.370870228 Ry :4PP004: 4P* -14.374060114 Ry :4P 004: 4P -13.116296578 Ry :4DD004: 4D* -6.567876679 Ry :4D 004: 4D -6.349761273 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843191 0.000000 14883.131913 14888.975104 :RTO002: 2 39.259189 0.000000 34991.573735 35030.832924 :RTO003: 3 15.200793 0.000000 304.050006 319.250799 :RTO004: 4 321.195829 0.000000 350518.815174 350840.011003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470572 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213354 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234926 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468844 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000424 :DIS : CHARGE DISTANCE ( 0.0004155 for atom 1 spin 1) 0.0001566 :BIG check (qbig,qrms,qtot) 0.138D-03 0.158D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10876 DISTAN 0.349D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.189D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.369D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9885 Expected 0.0103 Next 0.1781 All 0.9855 :INFO : Bounds 0.954D-01 0.200D+00 0.561D+00 0.954D-01 :DIRM : MEMORY 8/8 RESCALE 3.909 RED 0.989 PRED 0.010 NEXT 0.178 :INFO : DMIXM and Projections 0.954D-01 0.178D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.142D-03 ANGLE= 56.7 DEGREES :DIRB : |BROYD|= 0.427D-02 |PRATT|= 0.575D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213439 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.433 0.000 0.000 155.433 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.433 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85099 *10**21 V / m**2 V20 TOT/SRF= 0.73698 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42550 0.00000 0.00000 -0.42550 0.00000 0.00000 0.00000 -0.42550 0.00000 0.00000 -0.42550 0.00000 0.00000 0.00000 0.85099 0.00000 0.00000 0.85099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93143 *10**21 V / m**2 V20 TOT/SRF= -1.67267 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96572 0.00000 0.00000 0.96572 0.00000 0.00000 0.00000 0.96572 0.00000 0.00000 0.96572 0.00000 0.00000 0.00000 -1.93143 0.00000 0.00000 -1.93143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07823 *10**21 V / m**2 V20 TOT/SRF= 0.93378 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 1.07823 0.00000 0.00000 1.07823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.37454 *10**21 V / m**2 V20 TOT/SRF= 2.92244 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68727 0.00000 0.00000 -1.68727 0.00000 0.00000 0.00000 -1.68727 0.00000 0.00000 -1.68727 0.00000 0.00000 0.00000 3.37454 0.00000 0.00000 3.37454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.426 0.000 0.000 739.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.239 0.000 0.000 885.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586723E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653453E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653453E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216051E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216051E-02 :DEN : DENSITY INTEGRALS = -19163.379366 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83431 v5,v5c,v5x -1.04904 -0.28841 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33443 0.96922 -0.63480 v5,v5c,v5x 0.33443 0.96922 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452301 -3.3452301 -3.3411261 -3.3411261 -3.3353843 :EIG00006: -3.3345124 -1.9699334 -1.9696912 -1.9691125 -1.9691125 :EIG00011: -1.9690556 -1.9690556 -1.9689466 -1.9689267 -1.9680746 :EIG00016: -1.9680292 -1.7317917 -1.7151200 -0.7946798 -0.6966113 :EIG00021: -0.5456058 -0.5456058 -0.5190728 -0.5105432 -0.5105432 :EIG00026: -0.4260033 -0.2543042 -0.1731155 0.2467272 0.2830097 :EIG00031: 0.2857144 0.3035693 0.3035693 0.3385960 0.3385960 :EIG00036: 0.3438813 0.3944564 0.4135525 0.4135525 0.4139636 :EIG00041: 0.4139636 0.4918854 0.5299318 0.5305126 0.5573498 :EIG00046: 0.5573498 0.5723097 0.6798166 0.7547222 0.7547222 :EIG00051: 0.7580646 0.7831087 0.8341600 0.8354549 0.8365145 :EIG00056: 0.8476679 0.8476679 0.8567132 0.8567132 0.8584919 :EIG00061: 0.8619696 0.8664621 0.8664621 0.8738081 0.8823163 :EIG00066: 0.8823163 0.8997546 0.9360030 0.9628790 0.9929318 :EIG00071: 1.0102330 1.0599697 1.0797251 1.0869711 1.0869711 :EIG00076: 1.1075637 1.1075637 1.1828014 1.2506621 1.2506621 :EIG00081: 1.2673739 1.3575534 1.4378070 1.4616564 1.4616564 :EIG00086: 1.5270365 1.5308741 1.5705526 1.5767543 1.5767543 :EIG00091: 1.6784603 1.6784603 1.6930900 1.7609074 1.8689658 :EIG00096: 1.9086412 1.9086412 1.9480420 1.9673915 1.9673915 :EIG00101: 1.9685503 1.9909438 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370268 0.421620 2.00000000 :BAN00039: 39 0.378782 0.441237 2.00000000 :BAN00040: 40 0.401070 0.443066 2.00000000 :BAN00041: 41 0.413572 0.460219 2.00000000 :BAN00042: 42 0.442317 0.496321 2.00000000 :BAN00043: 43 0.452389 0.529934 2.00000000 :BAN00044: 44 0.460539 0.547848 1.98173818 :BAN00045: 45 0.496306 0.558849 1.93248835 :BAN00046: 46 0.498266 0.558849 1.90566587 :BAN00047: 47 0.516098 0.658447 0.09582236 :BAN00048: 48 0.519612 0.681883 0.08428524 :BAN00049: 49 0.595342 0.754722 0.00000000 :BAN00050: 50 0.595799 0.754722 0.00000000 :BAN00051: 51 0.744177 0.835014 0.00000000 :BAN00052: 52 0.783109 0.836227 0.00000000 :BAN00053: 53 0.821891 0.841622 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3116 1.2906 1.1581 2.4399 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1283 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.917011 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901858 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207748 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498988 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360882 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845510973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7916649398 = 26.2181316824 sum_i Sigma_oo(i)*n(i)/2= 82.1593480946 *n/2= 82.1617666659 :EORB -0.642393161418 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241967382 Ry :2S 001: 2S -59.165445621 Ry :2PP001: 2P* -50.867748345 Ry :2P 001: 2P -49.950317632 Ry :3S 001: 3S -5.834099182 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.541 0.000 0.000 -584.541 :1S 002: 1S -860.074099712 Ry :2S 002: 2S -108.206317905 Ry :2PP002: 2P* -96.562898438 Ry :2P 002: 2P -93.875610701 Ry :3S 002: 3S -12.963127691 Ry :3PP002: 3P* -9.052084168 Ry :3P 002: 3P -8.683032172 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545726729 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.844 0.000 0.000 -763.844 :1S 004: 1S -2844.676079578 Ry :2S 004: 2S -451.660249666 Ry :2PP004: 2P* -425.874557489 Ry :2P 004: 2P -395.509204753 Ry :3S 004: 3S -95.665050262 Ry :3PP004: 3P* -84.799093438 Ry :3P 004: 3P -78.880604850 Ry :3DD004: 3D* -59.858774987 Ry :3D 004: 3D -58.592615302 Ry :4S 004: 4S -18.370907408 Ry :4PP004: 4P* -14.374096942 Ry :4P 004: 4P -13.116333035 Ry :4DD004: 4D* -6.567912022 Ry :4D 004: 4D -6.349796463 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842776 0.000000 14883.132360 14888.975136 :RTO002: 2 39.260255 0.000000 34991.573775 35030.834030 :RTO003: 3 15.200807 0.000000 304.049998 319.250805 :RTO004: 4 321.196945 0.000000 350518.819004 350840.015949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213218 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213439 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002390 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000189 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000176 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0002390 for atom 1 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.797D-04 0.857D-04 0.764D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11046 DISTAN 0.301D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.763D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.336D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.6735 Expected 0.1781 Next 0.6894 All 0.4410 :INFO : Bounds 0.200D+00 0.200D+00 0.145D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 3.688 RED 0.674 PRED 0.178 NEXT 0.689 :INFO : DMIXM and Projections 0.145D+00 0.689D+00 :DIRP : |BROYD|= 0.539D-03 |PRATT|= 0.176D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.828D-03 |PRATT|= 0.384D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213450 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.885 0.000 0.000 154.885 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.885 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85277 *10**21 V / m**2 V20 TOT/SRF= 0.73852 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42639 0.00000 0.00000 -0.42639 0.00000 0.00000 0.00000 -0.42639 0.00000 0.00000 -0.42639 0.00000 0.00000 0.00000 0.85277 0.00000 0.00000 0.85277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.93221 *10**21 V / m**2 V20 TOT/SRF= -1.67334 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96611 0.00000 0.00000 0.96611 0.00000 0.00000 0.00000 0.96611 0.00000 0.00000 0.96611 0.00000 0.00000 0.00000 -1.93221 0.00000 0.00000 -1.93221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07836 *10**21 V / m**2 V20 TOT/SRF= 0.93389 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53918 0.00000 0.00000 -0.53918 0.00000 0.00000 0.00000 -0.53918 0.00000 0.00000 -0.53918 0.00000 0.00000 0.00000 1.07836 0.00000 0.00000 1.07836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89503E-01 :EFG004: EFG = 3.37546 *10**21 V / m**2 V20 TOT/SRF= 2.92323 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68773 0.00000 0.00000 -1.68773 0.00000 0.00000 0.00000 -1.68773 0.00000 0.00000 -1.68773 0.00000 0.00000 0.00000 3.37546 0.00000 0.00000 3.37546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.482 0.000 0.000 739.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.215 0.000 0.000 885.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653523E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653523E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216096E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216096E-02 :DEN : DENSITY INTEGRALS = -19163.381714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19774 -0.83430 v5,v5c,v5x -1.04900 -0.28837 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451732 -3.3451732 -3.3410690 -3.3410690 -3.3353382 :EIG00006: -3.3344663 -1.9699175 -1.9696753 -1.9690967 -1.9690967 :EIG00011: -1.9690398 -1.9690398 -1.9689307 -1.9689108 -1.9680589 :EIG00016: -1.9680134 -1.7318053 -1.7151332 -0.7947000 -0.6966342 :EIG00021: -0.5456205 -0.5456205 -0.5190863 -0.5105573 -0.5105573 :EIG00026: -0.4260174 -0.2542971 -0.1731070 0.2467188 0.2830220 :EIG00031: 0.2856940 0.3035496 0.3035496 0.3386165 0.3386165 :EIG00036: 0.3438946 0.3944999 0.4135371 0.4135371 0.4139824 :EIG00041: 0.4139824 0.4919198 0.5299824 0.5305401 0.5573807 :EIG00046: 0.5573807 0.5723631 0.6798171 0.7547417 0.7547417 :EIG00051: 0.7580638 0.7831008 0.8341461 0.8354755 0.8365119 :EIG00056: 0.8476562 0.8476562 0.8567023 0.8567023 0.8584811 :EIG00061: 0.8619612 0.8664513 0.8664513 0.8737974 0.8823051 :EIG00066: 0.8823051 0.8997413 0.9359969 0.9628678 0.9929258 :EIG00071: 1.0102187 1.0599723 1.0797176 1.0869683 1.0869683 :EIG00076: 1.1075552 1.1075552 1.1827934 1.2506591 1.2506591 :EIG00081: 1.2673676 1.3575524 1.4378102 1.4616533 1.4616533 :EIG00086: 1.5270496 1.5308652 1.5705557 1.5767571 1.5767571 :EIG00091: 1.6784523 1.6784523 1.6930946 1.7609080 1.8689616 :EIG00096: 1.9086398 1.9086398 1.9480366 1.9673885 1.9673885 :EIG00101: 1.9685436 1.9909387 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421603 2.00000000 :BAN00039: 39 0.378807 0.441270 2.00000000 :BAN00040: 40 0.401053 0.443097 2.00000000 :BAN00041: 41 0.413556 0.460261 2.00000000 :BAN00042: 42 0.442348 0.496356 2.00000000 :BAN00043: 43 0.452401 0.529985 2.00000000 :BAN00044: 44 0.460545 0.547871 1.98174623 :BAN00045: 45 0.496351 0.558878 1.93246381 :BAN00046: 46 0.498306 0.558878 1.90566979 :BAN00047: 47 0.516130 0.658467 0.09582183 :BAN00048: 48 0.519650 0.681888 0.08429834 :BAN00049: 49 0.595386 0.754742 0.00000000 :BAN00050: 50 0.595843 0.754742 0.00000000 :BAN00051: 51 0.744195 0.835002 0.00000000 :BAN00052: 52 0.783101 0.836214 0.00000000 :BAN00053: 53 0.821884 0.841610 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2005 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1286 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.945119 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909622 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207230 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498952 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.352221 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846833538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241897473 Ry :2S 001: 2S -59.165372414 Ry :2PP001: 2P* -50.867675199 Ry :2P 001: 2P -49.950244489 Ry :3S 001: 3S -5.834043748 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.572 0.000 0.000 -584.572 :1S 002: 1S -860.074079688 Ry :2S 002: 2S -108.206300169 Ry :2PP002: 2P* -96.562880399 Ry :2P 002: 2P -93.875592701 Ry :3S 002: 3S -12.963111343 Ry :3PP002: 3P* -9.052067871 Ry :3P 002: 3P -8.683015910 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545749215 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.772 0.000 0.000 -763.772 :1S 004: 1S -2844.676090543 Ry :2S 004: 2S -451.660260065 Ry :2PP004: 2P* -425.874568035 Ry :2P 004: 2P -395.509215251 Ry :3S 004: 3S -95.665059507 Ry :3PP004: 3P* -84.799102736 Ry :3P 004: 3P -78.880614106 Ry :3DD004: 3D* -59.858784383 Ry :3D 004: 3D -58.592624681 Ry :4S 004: 4S -18.370916761 Ry :4PP004: 4P* -14.374106374 Ry :4P 004: 4P -13.116342550 Ry :4DD004: 4D* -6.567921802 Ry :4D 004: 4D -6.349806278 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842101 0.000000 14883.131638 14888.973739 :RTO002: 2 39.259492 0.000000 34991.574292 35030.833784 :RTO003: 3 15.200806 0.000000 304.050002 319.250807 :RTO004: 4 321.196633 0.000000 350518.817156 350840.013789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213450 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0007330 for atom 1 spin 1) 0.0003006 :BIG check (qbig,qrms,qtot) 0.244D-03 0.298D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10973 DISTAN 0.546D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.338D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 2.8134 Expected 0.6894 Next 0.2034 All 3.2601 :INFO : Bounds 0.725D-01 0.200D+00 0.492D+00 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 3.674 RED 2.813 PRED 0.689 NEXT 0.203 :INFO : DMIXM and Projections 0.725D-01 0.203D+00 :DIRP : |BROYD|= 0.951D-04 |PRATT|= 0.158D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.626D-03 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236812 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234013 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.910 0.000 0.000 154.910 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.443 0.000 0.000 121.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.910 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.910000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.443000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85361 *10**21 V / m**2 V20 TOT/SRF= 0.73925 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42681 0.00000 0.00000 -0.42681 0.00000 0.00000 0.00000 -0.42681 0.00000 0.00000 -0.42681 0.00000 0.00000 0.00000 0.85361 0.00000 0.00000 0.85361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93114 *10**21 V / m**2 V20 TOT/SRF= -1.67242 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96557 0.00000 0.00000 0.96557 0.00000 0.00000 0.00000 0.96557 0.00000 0.00000 0.96557 0.00000 0.00000 0.00000 -1.93114 0.00000 0.00000 -1.93114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07841 *10**21 V / m**2 V20 TOT/SRF= 0.93393 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53921 0.00000 0.00000 -0.53921 0.00000 0.00000 0.00000 -0.53921 0.00000 0.00000 -0.53921 0.00000 0.00000 0.00000 1.07841 0.00000 0.00000 1.07841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.37610 *10**21 V / m**2 V20 TOT/SRF= 2.92379 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68805 0.00000 0.00000 -1.68805 0.00000 0.00000 0.00000 -1.68805 0.00000 0.00000 -1.68805 0.00000 0.00000 0.00000 3.37610 0.00000 0.00000 3.37610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.474 0.000 0.000 739.474 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.131 0.000 0.000 885.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983600E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653502E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653502E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216082E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216082E-02 :DEN : DENSITY INTEGRALS = -19163.382015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04902 -0.28839 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451926 -3.3451926 -3.3410885 -3.3410885 -3.3353650 :EIG00006: -3.3344930 -1.9699165 -1.9696743 -1.9690958 -1.9690958 :EIG00011: -1.9690389 -1.9690389 -1.9689296 -1.9689097 -1.9680580 :EIG00016: -1.9680126 -1.7317969 -1.7151249 -0.7946899 -0.6966227 :EIG00021: -0.5456118 -0.5456118 -0.5190794 -0.5105488 -0.5105488 :EIG00026: -0.4260103 -0.2543022 -0.1731110 0.2467232 0.2830141 :EIG00031: 0.2857043 0.3035593 0.3035593 0.3386048 0.3386048 :EIG00036: 0.3438887 0.3944832 0.4135448 0.4135448 0.4139716 :EIG00041: 0.4139716 0.4918992 0.5299645 0.5305243 0.5573640 :EIG00046: 0.5573640 0.5723452 0.6798166 0.7547328 0.7547328 :EIG00051: 0.7580639 0.7831052 0.8341558 0.8354667 0.8365111 :EIG00056: 0.8476654 0.8476654 0.8567103 0.8567103 0.8584896 :EIG00061: 0.8619669 0.8664596 0.8664596 0.8738056 0.8823142 :EIG00066: 0.8823142 0.8997487 0.9360014 0.9628738 0.9929284 :EIG00071: 1.0102268 1.0599685 1.0797205 1.0869686 1.0869686 :EIG00076: 1.1075584 1.1075584 1.1827960 1.2506602 1.2506602 :EIG00081: 1.2673690 1.3575510 1.4378076 1.4616539 1.4616539 :EIG00086: 1.5270423 1.5308686 1.5705509 1.5767526 1.5767526 :EIG00091: 1.6784561 1.6784561 1.6930870 1.7609060 1.8689599 :EIG00096: 1.9086371 1.9086371 1.9480378 1.9673890 1.9673890 :EIG00101: 1.9685452 1.9909412 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421612 2.00000000 :BAN00039: 39 0.378794 0.441252 2.00000000 :BAN00040: 40 0.401061 0.443079 2.00000000 :BAN00041: 41 0.413564 0.460243 2.00000000 :BAN00042: 42 0.442331 0.496335 2.00000000 :BAN00043: 43 0.452396 0.529967 2.00000000 :BAN00044: 44 0.460542 0.547858 1.98174868 :BAN00045: 45 0.496333 0.558862 1.93248061 :BAN00046: 46 0.498288 0.558862 1.90568089 :BAN00047: 47 0.516118 0.658458 0.09581810 :BAN00048: 48 0.519632 0.681886 0.08428572 :BAN00049: 49 0.595368 0.754733 0.00000000 :BAN00050: 50 0.595825 0.754733 0.00000000 :BAN00051: 51 0.744187 0.835010 0.00000000 :BAN00052: 52 0.783105 0.836223 0.00000000 :BAN00053: 53 0.821889 0.841619 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2007 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1288 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.942315 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909046 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207286 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498933 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.352445 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847140207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241921891 Ry :2S 001: 2S -59.165395480 Ry :2PP001: 2P* -50.867698433 Ry :2P 001: 2P -49.950267707 Ry :3S 001: 3S -5.834065846 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.551 0.000 0.000 -584.551 :1S 002: 1S -860.074074973 Ry :2S 002: 2S -108.206296652 Ry :2PP002: 2P* -96.562876680 Ry :2P 002: 2P -93.875589009 Ry :3S 002: 3S -12.963110130 Ry :3PP002: 3P* -9.052066687 Ry :3P 002: 3P -8.683014771 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736858 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.717 0.000 0.000 -763.717 :1S 004: 1S -2844.676077756 Ry :2S 004: 2S -451.660247878 Ry :2PP004: 2P* -425.874555710 Ry :2P 004: 2P -395.509202974 Ry :3S 004: 3S -95.665048559 Ry :3PP004: 3P* -84.799091728 Ry :3P 004: 3P -78.880603160 Ry :3DD004: 3D* -59.858773267 Ry :3D 004: 3D -58.592613587 Ry :4S 004: 4S -18.370907118 Ry :4PP004: 4P* -14.374096771 Ry :4P 004: 4P -13.116333010 Ry :4DD004: 4D* -6.567912367 Ry :4D 004: 4D -6.349796863 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842189 0.000000 14883.131735 14888.973925 :RTO002: 2 39.259472 0.000000 34991.574153 35030.833624 :RTO003: 3 15.200794 0.000000 304.050001 319.250795 :RTO004: 4 321.196483 0.000000 350518.817109 350840.013593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213007 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234013 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004523 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000529 :DIS : CHARGE DISTANCE ( 0.0007441 for atom 1 spin 1) 0.0003211 :BIG check (qbig,qrms,qtot) 0.248D-03 0.309D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10975 DISTAN 0.582D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.269D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.327D+01 :INFO : Block 5 0.212D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 1.0316 Expected 0.2034 Next 0.1540 All 1.0002 :INFO : Bounds 0.725D-01 0.200D+00 0.649D+00 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 3.645 RED 1.032 PRED 0.203 NEXT 0.154 :INFO : DMIXM and Projections 0.725D-01 0.154D+00 :DIRP : |BROYD|= 0.276D-03 |PRATT|= 0.167D-03 ANGLE= 82.4 DEGREES :DIRB : |BROYD|= 0.551D-03 |PRATT|= 0.626D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213419 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.923 0.000 0.000 154.923 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.414 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.923 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.923000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.414000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85342 *10**21 V / m**2 V20 TOT/SRF= 0.73909 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42671 0.00000 0.00000 -0.42671 0.00000 0.00000 0.00000 -0.42671 0.00000 0.00000 -0.42671 0.00000 0.00000 0.00000 0.85342 0.00000 0.00000 0.85342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.93191 *10**21 V / m**2 V20 TOT/SRF= -1.67309 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96596 0.00000 0.00000 0.96596 0.00000 0.00000 0.00000 0.96596 0.00000 0.00000 0.96596 0.00000 0.00000 0.00000 -1.93191 0.00000 0.00000 -1.93191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07828 *10**21 V / m**2 V20 TOT/SRF= 0.93382 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 1.07828 0.00000 0.00000 1.07828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.37504 *10**21 V / m**2 V20 TOT/SRF= 2.92287 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68752 0.00000 0.00000 -1.68752 0.00000 0.00000 0.00000 -1.68752 0.00000 0.00000 -1.68752 0.00000 0.00000 0.00000 3.37504 0.00000 0.00000 3.37504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.687 0.000 0.000 739.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.165 0.000 0.000 885.165 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653531E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653531E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216091E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216091E-02 :DEN : DENSITY INTEGRALS = -19163.380787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83431 v5,v5c,v5x -1.04902 -0.28839 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96922 -0.63480 v5,v5c,v5x 0.33442 0.96922 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451942 -3.3451942 -3.3410901 -3.3410901 -3.3353560 :EIG00006: -3.3344841 -1.9699229 -1.9696808 -1.9691021 -1.9691021 :EIG00011: -1.9690452 -1.9690452 -1.9689361 -1.9689162 -1.9680643 :EIG00016: -1.9680189 -1.7317997 -1.7151278 -0.7946922 -0.6966255 :EIG00021: -0.5456145 -0.5456145 -0.5190805 -0.5105515 -0.5105515 :EIG00026: -0.4260115 -0.2542988 -0.1731090 0.2467226 0.2830189 :EIG00031: 0.2857020 0.3035573 0.3035573 0.3386096 0.3386096 :EIG00036: 0.3438906 0.3944843 0.4135431 0.4135431 0.4139763 :EIG00041: 0.4139763 0.4919074 0.5299640 0.5305306 0.5573698 :EIG00046: 0.5573698 0.5723435 0.6798183 0.7547352 0.7547352 :EIG00051: 0.7580649 0.7831047 0.8341517 0.8354685 0.8365140 :EIG00056: 0.8476610 0.8476610 0.8567068 0.8567068 0.8584856 :EIG00061: 0.8619649 0.8664558 0.8664558 0.8738020 0.8823097 :EIG00066: 0.8823097 0.8997470 0.9359998 0.9628729 0.9929292 :EIG00071: 1.0102249 1.0599722 1.0797218 1.0869707 1.0869707 :EIG00076: 1.1075593 1.1075593 1.1827975 1.2506614 1.2506614 :EIG00081: 1.2673709 1.3575542 1.4378107 1.4616556 1.4616556 :EIG00086: 1.5270460 1.5308701 1.5705560 1.5767575 1.5767575 :EIG00091: 1.6784564 1.6784564 1.6930938 1.7609094 1.8689646 :EIG00096: 1.9086418 1.9086418 1.9480400 1.9673908 1.9673908 :EIG00101: 1.9685473 1.9909415 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421609 2.00000000 :BAN00039: 39 0.378798 0.441258 2.00000000 :BAN00040: 40 0.401059 0.443086 2.00000000 :BAN00041: 41 0.413563 0.460246 2.00000000 :BAN00042: 42 0.442337 0.496344 2.00000000 :BAN00043: 43 0.452398 0.529967 2.00000000 :BAN00044: 44 0.460544 0.547863 1.98174310 :BAN00045: 45 0.496335 0.558868 1.93247427 :BAN00046: 46 0.498291 0.558868 1.90566862 :BAN00047: 47 0.516119 0.658461 0.09582162 :BAN00048: 48 0.519636 0.681887 0.08429239 :BAN00049: 49 0.595370 0.754735 0.00000000 :BAN00050: 50 0.595827 0.754735 0.00000000 :BAN00051: 51 0.744189 0.835007 0.00000000 :BAN00052: 52 0.783105 0.836219 0.00000000 :BAN00053: 53 0.821887 0.841615 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2007 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1288 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.945692 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.908999 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421306 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207292 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498939 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.352173 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847203569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241922141 Ry :2S 001: 2S -59.165401043 Ry :2PP001: 2P* -50.867703500 Ry :2P 001: 2P -49.950272815 Ry :3S 001: 3S -5.834064645 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.704 0.000 0.000 -584.704 :1S 002: 1S -860.074088197 Ry :2S 002: 2S -108.206306954 Ry :2PP002: 2P* -96.562887424 Ry :2P 002: 2P -93.875599696 Ry :3S 002: 3S -12.963117071 Ry :3PP002: 3P* -9.052073579 Ry :3P 002: 3P -8.683021600 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545740272 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.740 0.000 0.000 -763.740 :1S 004: 1S -2844.676089603 Ry :2S 004: 2S -451.660258632 Ry :2PP004: 2P* -425.874566712 Ry :2P 004: 2P -395.509213888 Ry :3S 004: 3S -95.665057065 Ry :3PP004: 3P* -84.799100344 Ry :3P 004: 3P -78.880611662 Ry :3DD004: 3D* -59.858782078 Ry :3D 004: 3D -58.592622358 Ry :4S 004: 4S -18.370913158 Ry :4PP004: 4P* -14.374102726 Ry :4P 004: 4P -13.116338835 Ry :4DD004: 4D* -6.567917950 Ry :4D 004: 4D -6.349802404 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842123 0.000000 14883.132249 14888.974372 :RTO002: 2 39.259609 0.000000 34991.573885 35030.833494 :RTO003: 3 15.200802 0.000000 304.050000 319.250802 :RTO004: 4 321.196668 0.000000 350518.818269 350840.014936 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229279 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213062 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213419 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007001 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0007001 for atom 1 spin 1) 0.0002976 :BIG check (qbig,qrms,qtot) 0.233D-03 0.290D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11012 DISTAN 0.568D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.253D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.321D+01 :INFO : Block 5 0.218D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9582 Expected 0.1540 Next 0.1612 All 0.9424 :INFO : Bounds 0.769D-01 0.200D+00 0.620D+00 0.769D-01 :DIRM : MEMORY 8/8 RESCALE 3.609 RED 0.958 PRED 0.154 NEXT 0.161 :INFO : DMIXM and Projections 0.769D-01 0.161D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.172D-03 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.625D-03 ANGLE= 118.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213454 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.983 0.000 0.000 154.983 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.425 0.000 0.000 121.425 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.983 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.425 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.425000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85177 *10**21 V / m**2 V20 TOT/SRF= 0.73766 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42589 0.00000 0.00000 -0.42589 0.00000 0.00000 0.00000 -0.42589 0.00000 0.00000 -0.42589 0.00000 0.00000 0.00000 0.85177 0.00000 0.00000 0.85177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93208 *10**21 V / m**2 V20 TOT/SRF= -1.67323 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96604 0.00000 0.00000 0.96604 0.00000 0.00000 0.00000 0.96604 0.00000 0.00000 0.96604 0.00000 0.00000 0.00000 -1.93208 0.00000 0.00000 -1.93208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07831 *10**21 V / m**2 V20 TOT/SRF= 0.93385 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 1.07831 0.00000 0.00000 1.07831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.37507 *10**21 V / m**2 V20 TOT/SRF= 2.92290 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68753 0.00000 0.00000 -1.68753 0.00000 0.00000 0.00000 -1.68753 0.00000 0.00000 -1.68753 0.00000 0.00000 0.00000 3.37507 0.00000 0.00000 3.37507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.466 0.000 0.000 739.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.193 0.000 0.000 885.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653493E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653493E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216077E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216077E-02 :DEN : DENSITY INTEGRALS = -19163.381005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28839 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96921 -0.63480 v5,v5c,v5x 0.33442 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451975 -3.3451975 -3.3410934 -3.3410934 -3.3353577 :EIG00006: -3.3344857 -1.9699219 -1.9696798 -1.9691011 -1.9691011 :EIG00011: -1.9690442 -1.9690442 -1.9689351 -1.9689152 -1.9680632 :EIG00016: -1.9680178 -1.7317994 -1.7151275 -0.7946917 -0.6966248 :EIG00021: -0.5456143 -0.5456143 -0.5190807 -0.5105513 -0.5105513 :EIG00026: -0.4260116 -0.2543006 -0.1731107 0.2467219 0.2830163 :EIG00031: 0.2857023 0.3035576 0.3035576 0.3386074 0.3386074 :EIG00036: 0.3438883 0.3944806 0.4135433 0.4135433 0.4139740 :EIG00041: 0.4139740 0.4919049 0.5299604 0.5305283 0.5573671 :EIG00046: 0.5573671 0.5723401 0.6798165 0.7547333 0.7547333 :EIG00051: 0.7580640 0.7831041 0.8341524 0.8354661 0.8365124 :EIG00056: 0.8476617 0.8476617 0.8567073 0.8567073 0.8584861 :EIG00061: 0.8619649 0.8664564 0.8664564 0.8738024 0.8823104 :EIG00066: 0.8823104 0.8997468 0.9359997 0.9628724 0.9929283 :EIG00071: 1.0102247 1.0599706 1.0797205 1.0869689 1.0869689 :EIG00076: 1.1075584 1.1075584 1.1827963 1.2506600 1.2506600 :EIG00081: 1.2673698 1.3575521 1.4378085 1.4616541 1.4616541 :EIG00086: 1.5270434 1.5308685 1.5705536 1.5767550 1.5767550 :EIG00091: 1.6784553 1.6784553 1.6930914 1.7609072 1.8689625 :EIG00096: 1.9086395 1.9086395 1.9480384 1.9673893 1.9673893 :EIG00101: 1.9685458 1.9909404 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370275 0.421610 2.00000000 :BAN00039: 39 0.378796 0.441255 2.00000000 :BAN00040: 40 0.401060 0.443083 2.00000000 :BAN00041: 41 0.413563 0.460242 2.00000000 :BAN00042: 42 0.442334 0.496341 2.00000000 :BAN00043: 43 0.452396 0.529963 2.00000000 :BAN00044: 44 0.460542 0.547861 1.98174230 :BAN00045: 45 0.496331 0.558865 1.93247449 :BAN00046: 46 0.498289 0.558865 1.90566745 :BAN00047: 47 0.516116 0.658459 0.09582242 :BAN00048: 48 0.519633 0.681885 0.08429334 :BAN00049: 49 0.595367 0.754733 0.00000000 :BAN00050: 50 0.595824 0.754733 0.00000000 :BAN00051: 51 0.744187 0.835007 0.00000000 :BAN00052: 52 0.783104 0.836220 0.00000000 :BAN00053: 53 0.821887 0.841615 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2007 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1288 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.946227 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.908974 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421303 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207296 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498937 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.352263 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847279355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241927425 Ry :2S 001: 2S -59.165402875 Ry :2PP001: 2P* -50.867705726 Ry :2P 001: 2P -49.950275006 Ry :3S 001: 3S -5.834067259 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.560 0.000 0.000 -584.560 :1S 002: 1S -860.074083632 Ry :2S 002: 2S -108.206303899 Ry :2PP002: 2P* -96.562884132 Ry :2P 002: 2P -93.875596434 Ry :3S 002: 3S -12.963115805 Ry :3PP002: 3P* -9.052072331 Ry :3P 002: 3P -8.683020382 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545739795 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.774 0.000 0.000 -763.774 :1S 004: 1S -2844.676083727 Ry :2S 004: 2S -451.660253668 Ry :2PP004: 2P* -425.874561538 Ry :2P 004: 2P -395.509208787 Ry :3S 004: 3S -95.665053957 Ry :3PP004: 3P* -84.799097146 Ry :3P 004: 3P -78.880608554 Ry :3DD004: 3D* -59.858778720 Ry :3D 004: 3D -58.592619033 Ry :4S 004: 4S -18.370911711 Ry :4PP004: 4P* -14.374101316 Ry :4P 004: 4P -13.116337491 Ry :4DD004: 4D* -6.567916705 Ry :4D 004: 4D -6.349801179 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842140 0.000000 14883.131875 14888.974015 :RTO002: 2 39.259576 0.000000 34991.574109 35030.833685 :RTO003: 3 15.200799 0.000000 304.050000 319.250800 :RTO004: 4 321.196610 0.000000 350518.817635 350840.014246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229235 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213032 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213454 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007088 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004322 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000314 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000476 :DIS : CHARGE DISTANCE ( 0.0007088 for atom 1 spin 1) 0.0003050 :BIG check (qbig,qrms,qtot) 0.236D-03 0.294D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10995 DISTAN 0.568D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.258D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.313D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 1.0091 Expected 0.1612 Next 0.1587 All 1.0167 :INFO : Bounds 0.757D-01 0.200D+00 0.630D+00 0.757D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 1.009 PRED 0.161 NEXT 0.159 :INFO : DMIXM and Projections 0.757D-01 0.159D+00 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.168D-03 ANGLE= 107.1 DEGREES :DIRB : |BROYD|= 0.639D-04 |PRATT|= 0.625D-03 ANGLE= 145.9 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213447 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964793 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.906 0.000 0.000 154.906 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.419 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.906 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.906000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.419000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85139 *10**21 V / m**2 V20 TOT/SRF= 0.73733 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42570 0.00000 0.00000 -0.42570 0.00000 0.00000 0.00000 -0.42570 0.00000 0.00000 -0.42570 0.00000 0.00000 0.00000 0.85139 0.00000 0.00000 0.85139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93217 *10**21 V / m**2 V20 TOT/SRF= -1.67331 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96608 0.00000 0.00000 0.96608 0.00000 0.00000 0.00000 0.96608 0.00000 0.00000 0.96608 0.00000 0.00000 0.00000 -1.93217 0.00000 0.00000 -1.93217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07833 *10**21 V / m**2 V20 TOT/SRF= 0.93386 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 1.07833 0.00000 0.00000 1.07833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.37515 *10**21 V / m**2 V20 TOT/SRF= 2.92297 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68758 0.00000 0.00000 -1.68758 0.00000 0.00000 0.00000 -1.68758 0.00000 0.00000 -1.68758 0.00000 0.00000 0.00000 3.37515 0.00000 0.00000 3.37515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.496 0.000 0.000 739.496 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.194 0.000 0.000 885.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653490E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653490E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216074E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216074E-02 :DEN : DENSITY INTEGRALS = -19163.381094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28839 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96921 -0.63480 v5,v5c,v5x 0.33442 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451978 -3.3451978 -3.3410937 -3.3410937 -3.3353573 :EIG00006: -3.3344854 -1.9699211 -1.9696790 -1.9691003 -1.9691003 :EIG00011: -1.9690434 -1.9690434 -1.9689343 -1.9689144 -1.9680624 :EIG00016: -1.9680170 -1.7317990 -1.7151271 -0.7946919 -0.6966253 :EIG00021: -0.5456139 -0.5456139 -0.5190804 -0.5105509 -0.5105509 :EIG00026: -0.4260115 -0.2543010 -0.1731107 0.2467217 0.2830161 :EIG00031: 0.2857022 0.3035574 0.3035574 0.3386071 0.3386071 :EIG00036: 0.3438876 0.3944798 0.4135430 0.4135430 0.4139736 :EIG00041: 0.4139736 0.4919049 0.5299597 0.5305284 0.5573668 :EIG00046: 0.5573668 0.5723395 0.6798166 0.7547336 0.7547336 :EIG00051: 0.7580643 0.7831045 0.8341528 0.8354656 0.8365122 :EIG00056: 0.8476621 0.8476621 0.8567077 0.8567077 0.8584866 :EIG00061: 0.8619652 0.8664568 0.8664568 0.8738029 0.8823108 :EIG00066: 0.8823108 0.8997473 0.9359999 0.9628727 0.9929284 :EIG00071: 1.0102251 1.0599702 1.0797206 1.0869687 1.0869687 :EIG00076: 1.1075584 1.1075584 1.1827964 1.2506600 1.2506600 :EIG00081: 1.2673698 1.3575518 1.4378085 1.4616540 1.4616540 :EIG00086: 1.5270430 1.5308687 1.5705533 1.5767546 1.5767546 :EIG00091: 1.6784554 1.6784554 1.6930905 1.7609072 1.8689621 :EIG00096: 1.9086392 1.9086392 1.9480387 1.9673893 1.9673893 :EIG00101: 1.9685458 1.9909403 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421609 2.00000000 :BAN00039: 39 0.378795 0.441255 2.00000000 :BAN00040: 40 0.401059 0.443082 2.00000000 :BAN00041: 41 0.413562 0.460242 2.00000000 :BAN00042: 42 0.442334 0.496341 2.00000000 :BAN00043: 43 0.452396 0.529962 2.00000000 :BAN00044: 44 0.460542 0.547861 1.98174164 :BAN00045: 45 0.496331 0.558865 1.93247502 :BAN00046: 46 0.498288 0.558865 1.90566666 :BAN00047: 47 0.516115 0.658459 0.09582275 :BAN00048: 48 0.519633 0.681885 0.08429393 :BAN00049: 49 0.595367 0.754734 0.00000000 :BAN00050: 50 0.595824 0.754734 0.00000000 :BAN00051: 51 0.744187 0.835008 0.00000000 :BAN00052: 52 0.783104 0.836220 0.00000000 :BAN00053: 53 0.821888 0.841616 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2007 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1288 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.946416 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.908957 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421305 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207289 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498936 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.352324 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847272009 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241927122 Ry :2S 001: 2S -59.165401900 Ry :2PP001: 2P* -50.867704814 Ry :2P 001: 2P -49.950274089 Ry :3S 001: 3S -5.834067233 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.575 0.000 0.000 -584.575 :1S 002: 1S -860.074082414 Ry :2S 002: 2S -108.206303009 Ry :2PP002: 2P* -96.562883201 Ry :2P 002: 2P -93.875595508 Ry :3S 002: 3S -12.963114972 Ry :3PP002: 3P* -9.052071499 Ry :3P 002: 3P -8.683019550 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545741126 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.772 0.000 0.000 -763.772 :1S 004: 1S -2844.676083373 Ry :2S 004: 2S -451.660253288 Ry :2PP004: 2P* -425.874561162 Ry :2P 004: 2P -395.509208410 Ry :3S 004: 3S -95.665053553 Ry :3PP004: 3P* -84.799096743 Ry :3P 004: 3P -78.880608149 Ry :3DD004: 3D* -59.858778318 Ry :3D 004: 3D -58.592618631 Ry :4S 004: 4S -18.370911273 Ry :4PP004: 4P* -14.374100877 Ry :4P 004: 4P -13.116337051 Ry :4DD004: 4D* -6.567916262 Ry :4D 004: 4D -6.349800735 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842151 0.000000 14883.131768 14888.973919 :RTO002: 2 39.259562 0.000000 34991.574184 35030.833746 :RTO003: 3 15.200803 0.000000 304.050001 319.250804 :RTO004: 4 321.196593 0.000000 350518.817477 350840.014070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475432 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213054 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213447 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964793 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007156 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000295 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000492 :DIS : CHARGE DISTANCE ( 0.0007156 for atom 1 spin 1) 0.0003077 :BIG check (qbig,qrms,qtot) 0.239D-03 0.297D-03 0.308D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10993 DISTAN 0.571D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.260D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.984D+00 :INFO : Block 4 0.308D+01 :INFO : Block 5 0.229D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 1.0078 Expected 0.1587 Next 0.1562 All 1.0099 :INFO : Bounds 0.749D-01 0.200D+00 0.640D+00 0.749D-01 :DIRM : MEMORY 8/8 RESCALE 3.546 RED 1.008 PRED 0.159 NEXT 0.156 :INFO : DMIXM and Projections 0.749D-01 0.156D+00 :DIRP : |BROYD|= 0.471D-04 |PRATT|= 0.165D-03 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.624D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233810 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213467 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.921 0.000 0.000 154.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85235 *10**21 V / m**2 V20 TOT/SRF= 0.73816 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42618 0.00000 0.00000 -0.42618 0.00000 0.00000 0.00000 -0.42618 0.00000 0.00000 -0.42618 0.00000 0.00000 0.00000 0.85235 0.00000 0.00000 0.85235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93196 *10**21 V / m**2 V20 TOT/SRF= -1.67312 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96598 0.00000 0.00000 0.96598 0.00000 0.00000 0.00000 0.96598 0.00000 0.00000 0.96598 0.00000 0.00000 0.00000 -1.93196 0.00000 0.00000 -1.93196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07829 *10**21 V / m**2 V20 TOT/SRF= 0.93382 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 1.07829 0.00000 0.00000 1.07829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89508E-01 :EFG004: EFG = 3.37485 *10**21 V / m**2 V20 TOT/SRF= 2.92271 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68743 0.00000 0.00000 -1.68743 0.00000 0.00000 0.00000 -1.68743 0.00000 0.00000 -1.68743 0.00000 0.00000 0.00000 3.37485 0.00000 0.00000 3.37485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.368 0.000 0.000 739.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.209 0.000 0.000 885.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983634E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983634E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586602E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586602E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653492E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653492E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216082E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216082E-02 :DEN : DENSITY INTEGRALS = -19163.380847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04901 -0.28838 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96921 -0.63480 v5,v5c,v5x 0.33442 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451966 -3.3451966 -3.3410925 -3.3410925 -3.3353580 :EIG00006: -3.3344861 -1.9699236 -1.9696814 -1.9691026 -1.9691026 :EIG00011: -1.9690457 -1.9690457 -1.9689368 -1.9689169 -1.9680647 :EIG00016: -1.9680193 -1.7318006 -1.7151287 -0.7946923 -0.6966253 :EIG00021: -0.5456155 -0.5456155 -0.5190817 -0.5105526 -0.5105526 :EIG00026: -0.4260124 -0.2542999 -0.1731109 0.2467217 0.2830166 :EIG00031: 0.2857016 0.3035570 0.3035570 0.3386079 0.3386079 :EIG00036: 0.3438894 0.3944827 0.4135430 0.4135430 0.4139747 :EIG00041: 0.4139747 0.4919052 0.5299622 0.5305280 0.5573680 :EIG00046: 0.5573680 0.5723415 0.6798161 0.7547328 0.7547328 :EIG00051: 0.7580631 0.7831031 0.8341514 0.8354672 0.8365125 :EIG00056: 0.8476606 0.8476606 0.8567063 0.8567063 0.8584850 :EIG00061: 0.8619642 0.8664555 0.8664555 0.8738014 0.8823094 :EIG00066: 0.8823094 0.8997454 0.9359992 0.9628713 0.9929277 :EIG00071: 1.0102233 1.0599710 1.0797197 1.0869690 1.0869690 :EIG00076: 1.1075581 1.1075581 1.1827957 1.2506596 1.2506596 :EIG00081: 1.2673695 1.3575524 1.4378081 1.4616540 1.4616540 :EIG00086: 1.5270440 1.5308675 1.5705541 1.5767557 1.5767557 :EIG00091: 1.6784545 1.6784545 1.6930933 1.7609069 1.8689629 :EIG00096: 1.9086398 1.9086398 1.9480375 1.9673889 1.9673889 :EIG00101: 1.9685455 1.9909402 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370275 0.421609 2.00000000 :BAN00039: 39 0.378797 0.441256 2.00000000 :BAN00040: 40 0.401059 0.443084 2.00000000 :BAN00041: 41 0.413562 0.460244 2.00000000 :BAN00042: 42 0.442336 0.496341 2.00000000 :BAN00043: 43 0.452395 0.529965 2.00000000 :BAN00044: 44 0.460542 0.547860 1.98174388 :BAN00045: 45 0.496333 0.558866 1.93247286 :BAN00046: 46 0.498289 0.558866 1.90566924 :BAN00047: 47 0.516117 0.658459 0.09582170 :BAN00048: 48 0.519634 0.681885 0.08429231 :BAN00049: 49 0.595368 0.754733 0.00000000 :BAN00050: 50 0.595825 0.754733 0.00000000 :BAN00051: 51 0.744186 0.835007 0.00000000 :BAN00052: 52 0.783103 0.836219 0.00000000 :BAN00053: 53 0.821886 0.841614 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2007 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1288 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.945845 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909035 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207305 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498939 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.352141 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847310165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241928833 Ry :2S 001: 2S -59.165404888 Ry :2PP001: 2P* -50.867707707 Ry :2P 001: 2P -49.950276989 Ry :3S 001: 3S -5.834066942 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.507 0.000 0.000 -584.507 :1S 002: 1S -860.074085491 Ry :2S 002: 2S -108.206305325 Ry :2PP002: 2P* -96.562885606 Ry :2P 002: 2P -93.875597901 Ry :3S 002: 3S -12.963117461 Ry :3PP002: 3P* -9.052073989 Ry :3P 002: 3P -8.683022046 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545739206 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.793 0.000 0.000 -763.793 :1S 004: 1S -2844.676083375 Ry :2S 004: 2S -451.660253546 Ry :2PP004: 2P* -425.874561366 Ry :2P 004: 2P -395.509208633 Ry :3S 004: 3S -95.665054253 Ry :3PP004: 3P* -84.799097421 Ry :3P 004: 3P -78.880608850 Ry :3DD004: 3D* -59.858778960 Ry :3D 004: 3D -58.592619280 Ry :4S 004: 4S -18.370912453 Ry :4PP004: 4P* -14.374102072 Ry :4P 004: 4P -13.116338269 Ry :4DD004: 4D* -6.567917521 Ry :4D 004: 4D -6.349802001 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842115 0.000000 14883.132047 14888.974162 :RTO002: 2 39.259604 0.000000 34991.573993 35030.833597 :RTO003: 3 15.200795 0.000000 304.049999 319.250794 :RTO004: 4 321.196619 0.000000 350518.817829 350840.014448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229290 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213013 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233810 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213467 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000337 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000458 :DIS : CHARGE DISTANCE ( 0.0006934 for atom 1 spin 1) 0.0002989 :BIG check (qbig,qrms,qtot) 0.231D-03 0.288D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10996 DISTAN 0.559D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.252D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.957D+00 :INFO : Block 4 0.298D+01 :INFO : Block 5 0.235D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9740 Expected 0.1562 Next 0.1575 All 0.9695 :INFO : Bounds 0.773D-01 0.200D+00 0.635D+00 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 0.974 PRED 0.156 NEXT 0.158 :INFO : DMIXM and Projections 0.773D-01 0.158D+00 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.165D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.743D-03 |PRATT|= 0.624D-03 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964815 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.861 0.000 0.000 154.861 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.416 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.861 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.861000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.416000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85542 *10**21 V / m**2 V20 TOT/SRF= 0.74081 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42771 0.00000 0.00000 -0.42771 0.00000 0.00000 0.00000 -0.42771 0.00000 0.00000 -0.42771 0.00000 0.00000 0.00000 0.85542 0.00000 0.00000 0.85542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93182 *10**21 V / m**2 V20 TOT/SRF= -1.67301 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96591 0.00000 0.00000 0.96591 0.00000 0.00000 0.00000 0.96591 0.00000 0.00000 0.96591 0.00000 0.00000 0.00000 -1.93182 0.00000 0.00000 -1.93182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07816 *10**21 V / m**2 V20 TOT/SRF= 0.93371 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53908 0.00000 0.00000 -0.53908 0.00000 0.00000 0.00000 -0.53908 0.00000 0.00000 -0.53908 0.00000 0.00000 0.00000 1.07816 0.00000 0.00000 1.07816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89501E-01 :EFG004: EFG = 3.37338 *10**21 V / m**2 V20 TOT/SRF= 2.92144 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68669 0.00000 0.00000 -1.68669 0.00000 0.00000 0.00000 -1.68669 0.00000 0.00000 -1.68669 0.00000 0.00000 0.00000 3.37338 0.00000 0.00000 3.37338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.041 0.000 0.000 739.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.328 0.000 0.000 885.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653493E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653493E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :DEN : DENSITY INTEGRALS = -19163.379765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19774 -0.83430 v5,v5c,v5x -1.04899 -0.28835 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96921 -0.63480 v5,v5c,v5x 0.33442 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451922 -3.3451922 -3.3410881 -3.3410881 -3.3353610 :EIG00006: -3.3344891 -1.9699335 -1.9696914 -1.9691121 -1.9691121 :EIG00011: -1.9690552 -1.9690552 -1.9689467 -1.9689268 -1.9680741 :EIG00016: -1.9680287 -1.7318064 -1.7151344 -0.7947001 -0.6966341 :EIG00021: -0.5456222 -0.5456222 -0.5190868 -0.5105591 -0.5105591 :EIG00026: -0.4260178 -0.2542964 -0.1731121 0.2467173 0.2830182 :EIG00031: 0.2856928 0.3035493 0.3035493 0.3386102 0.3386102 :EIG00036: 0.3438938 0.3944934 0.4135359 0.4135359 0.4139782 :EIG00041: 0.4139782 0.4919066 0.5299714 0.5305265 0.5573722 :EIG00046: 0.5573722 0.5723487 0.6798130 0.7547295 0.7547295 :EIG00051: 0.7580588 0.7830985 0.8341459 0.8354724 0.8365128 :EIG00056: 0.8476556 0.8476556 0.8567019 0.8567019 0.8584799 :EIG00061: 0.8619612 0.8664513 0.8664513 0.8737964 0.8823045 :EIG00066: 0.8823045 0.8997379 0.9359967 0.9628655 0.9929247 :EIG00071: 1.0102158 1.0599731 1.0797144 1.0869692 1.0869692 :EIG00076: 1.1075558 1.1075558 1.1827912 1.2506566 1.2506566 :EIG00081: 1.2673664 1.3575539 1.4378064 1.4616530 1.4616530 :EIG00086: 1.5270473 1.5308624 1.5705569 1.5767591 1.5767591 :EIG00091: 1.6784488 1.6784488 1.6931026 1.7609058 1.8689644 :EIG00096: 1.9086417 1.9086417 1.9480330 1.9673861 1.9673861 :EIG00101: 1.9685436 1.9909380 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421602 2.00000000 :BAN00039: 39 0.378802 0.441259 2.00000000 :BAN00040: 40 0.401052 0.443090 2.00000000 :BAN00041: 41 0.413555 0.460251 2.00000000 :BAN00042: 42 0.442343 0.496343 2.00000000 :BAN00043: 43 0.452393 0.529974 2.00000000 :BAN00044: 44 0.460541 0.547858 1.98175218 :BAN00045: 45 0.496341 0.558870 1.93246495 :BAN00046: 46 0.498293 0.558870 1.90567891 :BAN00047: 47 0.516123 0.658458 0.09581741 :BAN00048: 48 0.519639 0.681883 0.08428654 :BAN00049: 49 0.595372 0.754729 0.00000000 :BAN00050: 50 0.595829 0.754729 0.00000000 :BAN00051: 51 0.744183 0.835002 0.00000000 :BAN00052: 52 0.783099 0.836214 0.00000000 :BAN00053: 53 0.821882 0.841609 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2006 0.0260 2.1173 4.3041 0.0000 1.3117 1.2920 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1288 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.943699 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599110.0180 0.0103 0.5389 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5865 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909338 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207321 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498943 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3276 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.351567 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.847599182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241942261 Ry :2S 001: 2S -59.165419891 Ry :2PP001: 2P* -50.867722789 Ry :2P 001: 2P -49.950292059 Ry :3S 001: 3S -5.834066251 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.344 0.000 0.000 -584.344 :1S 002: 1S -860.074096295 Ry :2S 002: 2S -108.206314010 Ry :2PP002: 2P* -96.562894517 Ry :2P 002: 2P -93.875606783 Ry :3S 002: 3S -12.963127407 Ry :3PP002: 3P* -9.052083939 Ry :3P 002: 3P -8.683032026 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545749306 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.918 0.000 0.000 -763.918 :1S 004: 1S -2844.676081091 Ry :2S 004: 2S -451.660252322 Ry :2PP004: 2P* -425.874559915 Ry :2P 004: 2P -395.509207261 Ry :3S 004: 3S -95.665054932 Ry :3PP004: 3P* -84.799098003 Ry :3P 004: 3P -78.880609534 Ry :3DD004: 3D* -59.858779382 Ry :3D 004: 3D -58.592619737 Ry :4S 004: 4S -18.370915401 Ry :4PP004: 4P* -14.374105104 Ry :4P 004: 4P -13.116341423 Ry :4DD004: 4D* -6.567920910 Ry :4D 004: 4D -6.349805431 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841974 0.000000 14883.132973 14888.974946 :RTO002: 2 39.259774 0.000000 34991.573475 35030.833249 :RTO003: 3 15.200801 0.000000 304.050001 319.250801 :RTO004: 4 321.196540 0.000000 350518.818596 350840.015135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213098 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964815 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003682 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000429 :DIS : CHARGE DISTANCE ( 0.0006036 for atom 1 spin 1) 0.0002608 :BIG check (qbig,qrms,qtot) 0.201D-03 0.251D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11000 DISTAN 0.505D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.220D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.932D+00 :INFO : Block 4 0.292D+01 :INFO : Block 5 0.240D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.8866 Expected 0.1575 Next 0.1713 All 0.8732 :INFO : Bounds 0.885D-01 0.200D+00 0.584D+00 0.885D-01 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 0.887 PRED 0.158 NEXT 0.171 :INFO : DMIXM and Projections 0.885D-01 0.171D+00 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.169D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.624D-03 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.697 0.000 0.000 154.697 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.697 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.697000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85967 *10**21 V / m**2 V20 TOT/SRF= 0.74449 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42983 0.00000 0.00000 -0.42983 0.00000 0.00000 0.00000 -0.42983 0.00000 0.00000 -0.42983 0.00000 0.00000 0.00000 0.85967 0.00000 0.00000 0.85967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93228 *10**21 V / m**2 V20 TOT/SRF= -1.67341 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96614 0.00000 0.00000 0.96614 0.00000 0.00000 0.00000 0.96614 0.00000 0.00000 0.96614 0.00000 0.00000 0.00000 -1.93228 0.00000 0.00000 -1.93228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07800 *10**21 V / m**2 V20 TOT/SRF= 0.93357 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53900 0.00000 0.00000 -0.53900 0.00000 0.00000 0.00000 -0.53900 0.00000 0.00000 -0.53900 0.00000 0.00000 0.00000 1.07800 0.00000 0.00000 1.07800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37104 *10**21 V / m**2 V20 TOT/SRF= 2.91941 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68552 0.00000 0.00000 -1.68552 0.00000 0.00000 0.00000 -1.68552 0.00000 0.00000 -1.68552 0.00000 0.00000 0.00000 3.37104 0.00000 0.00000 3.37104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.808 0.000 0.000 738.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.428 0.000 0.000 885.428 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587600E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587600E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653508E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653508E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.377889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28832 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451866 -3.3451866 -3.3410827 -3.3410827 -3.3353654 :EIG00006: -3.3344935 -1.9699486 -1.9697065 -1.9691265 -1.9691265 :EIG00011: -1.9690697 -1.9690697 -1.9689619 -1.9689420 -1.9680884 :EIG00016: -1.9680429 -1.7318152 -1.7151430 -0.7947117 -0.6966473 :EIG00021: -0.5456321 -0.5456321 -0.5190944 -0.5105688 -0.5105688 :EIG00026: -0.4260260 -0.2542930 -0.1731148 0.2467104 0.2830202 :EIG00031: 0.2856798 0.3035378 0.3035378 0.3386127 0.3386127 :EIG00036: 0.3438991 0.3945073 0.4135253 0.4135253 0.4139822 :EIG00041: 0.4139822 0.4919083 0.5299834 0.5305247 0.5573774 :EIG00046: 0.5573774 0.5723579 0.6798086 0.7547246 0.7547246 :EIG00051: 0.7580525 0.7830916 0.8341374 0.8354783 0.8365123 :EIG00056: 0.8476477 0.8476477 0.8566948 0.8566948 0.8584720 :EIG00061: 0.8619560 0.8664446 0.8664446 0.8737885 0.8822966 :EIG00066: 0.8822966 0.8997271 0.9359923 0.9628569 0.9929200 :EIG00071: 1.0102051 1.0599754 1.0797071 1.0869689 1.0869689 :EIG00076: 1.1075519 1.1075519 1.1827842 1.2506521 1.2506521 :EIG00081: 1.2673618 1.3575551 1.4378039 1.4616510 1.4616510 :EIG00086: 1.5270511 1.5308550 1.5705602 1.5767632 1.5767632 :EIG00091: 1.6784405 1.6784405 1.6931140 1.7609041 1.8689658 :EIG00096: 1.9086436 1.9086436 1.9480267 1.9673817 1.9673817 :EIG00101: 1.9685405 1.9909341 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370278 0.421606 2.00000000 :BAN00039: 39 0.378808 0.441263 2.00000000 :BAN00040: 40 0.401042 0.443099 2.00000000 :BAN00041: 41 0.413544 0.460261 2.00000000 :BAN00042: 42 0.442352 0.496345 2.00000000 :BAN00043: 43 0.452390 0.529986 2.00000000 :BAN00044: 44 0.460539 0.547856 1.98176269 :BAN00045: 45 0.496351 0.558876 1.93245493 :BAN00046: 46 0.498299 0.558876 1.90569116 :BAN00047: 47 0.516131 0.658456 0.09581199 :BAN00048: 48 0.519644 0.681879 0.08427922 :BAN00049: 49 0.595378 0.754725 0.00000000 :BAN00050: 50 0.595835 0.754725 0.00000000 :BAN00051: 51 0.744177 0.834994 0.00000000 :BAN00052: 52 0.783092 0.836205 0.00000000 :BAN00053: 53 0.821875 0.841601 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2006 0.0260 2.1173 4.3041 0.0000 1.3117 1.2919 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1287 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.940782 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5866 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909713 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207336 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498948 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.350827 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848073904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241962964 Ry :2S 001: 2S -59.165442370 Ry :2PP001: 2P* -50.867745444 Ry :2P 001: 2P -49.950314689 Ry :3S 001: 3S -5.834065777 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.253 0.000 0.000 -584.253 :1S 002: 1S -860.074112783 Ry :2S 002: 2S -108.206327634 Ry :2PP002: 2P* -96.562908452 Ry :2P 002: 2P -93.875620680 Ry :3S 002: 3S -12.963142511 Ry :3PP002: 3P* -9.052099046 Ry :3P 002: 3P -8.683047170 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545764268 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.026 0.000 0.000 -764.026 :1S 004: 1S -2844.676081836 Ry :2S 004: 2S -451.660254026 Ry :2PP004: 2P* -425.874561420 Ry :2P 004: 2P -395.509208836 Ry :3S 004: 3S -95.665058277 Ry :3PP004: 3P* -84.799101263 Ry :3P 004: 3P -78.880612883 Ry :3DD004: 3D* -59.858782506 Ry :3D 004: 3D -58.592622891 Ry :4S 004: 4S -18.370920890 Ry :4PP004: 4P* -14.374110683 Ry :4P 004: 4P -13.116347126 Ry :4DD004: 4D* -6.567926871 Ry :4D 004: 4D -6.349811435 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841778 0.000000 14883.134186 14888.975964 :RTO002: 2 39.260030 0.000000 34991.572889 35030.832919 :RTO003: 3 15.200810 0.000000 304.050003 319.250813 :RTO004: 4 321.196443 0.000000 350518.819417 350840.015860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153567 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213225 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964374 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000393 :DIS : CHARGE DISTANCE ( 0.0004754 for atom 1 spin 1) 0.0002069 :BIG check (qbig,qrms,qtot) 0.158D-03 0.198D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10998 DISTAN 0.419D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.173D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.910D+00 :INFO : Block 4 0.289D+01 :INFO : Block 5 0.241D+01 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.8093 Expected 0.1713 Next 0.1290 All 0.7901 :INFO : Bounds 0.112D+00 0.200D+00 0.775D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.429 RED 0.809 PRED 0.171 NEXT 0.129 :INFO : DMIXM and Projections 0.112D+00 0.129D+00 :DIRP : |BROYD|= 0.546D-03 |PRATT|= 0.175D-03 ANGLE= 20.0 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.623D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470464 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232512 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433734 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.555 0.000 0.000 154.555 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.555 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55290E+00 :EFG001: EFG = 0.86518 *10**21 V / m**2 V20 TOT/SRF= 0.74927 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43259 0.00000 0.00000 -0.43259 0.00000 0.00000 0.00000 -0.43259 0.00000 0.00000 -0.43259 0.00000 0.00000 0.00000 0.86518 0.00000 0.00000 0.86518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93637 *10**21 V / m**2 V20 TOT/SRF= -1.67694 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96818 0.00000 0.00000 0.96818 0.00000 0.00000 0.00000 0.96818 0.00000 0.00000 0.96818 0.00000 0.00000 0.00000 -1.93637 0.00000 0.00000 -1.93637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07786 *10**21 V / m**2 V20 TOT/SRF= 0.93345 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53893 0.00000 0.00000 -0.53893 0.00000 0.00000 0.00000 -0.53893 0.00000 0.00000 -0.53893 0.00000 0.00000 0.00000 1.07786 0.00000 0.00000 1.07786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.36666 *10**21 V / m**2 V20 TOT/SRF= 2.91561 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68333 0.00000 0.00000 -1.68333 0.00000 0.00000 0.00000 -1.68333 0.00000 0.00000 -1.68333 0.00000 0.00000 0.00000 3.36666 0.00000 0.00000 3.36666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.562 0.000 0.000 739.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.206 0.000 0.000 885.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653597E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653597E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216255E-02 :DEN : DENSITY INTEGRALS = -19163.373704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28827 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451771 -3.3451771 -3.3410733 -3.3410733 -3.3353682 :EIG00006: -3.3344963 -1.9699727 -1.9697306 -1.9691494 -1.9691494 :EIG00011: -1.9690925 -1.9690925 -1.9689860 -1.9689661 -1.9681108 :EIG00016: -1.9680654 -1.7318323 -1.7151599 -0.7947319 -0.6966694 :EIG00021: -0.5456502 -0.5456502 -0.5191092 -0.5105866 -0.5105866 :EIG00026: -0.4260412 -0.2542941 -0.1731212 0.2466979 0.2830227 :EIG00031: 0.2856588 0.3035179 0.3035179 0.3386154 0.3386154 :EIG00036: 0.3439036 0.3945247 0.4135071 0.4135071 0.4139854 :EIG00041: 0.4139854 0.4919136 0.5300001 0.5305262 0.5573845 :EIG00046: 0.5573845 0.5723713 0.6798024 0.7547193 0.7547193 :EIG00051: 0.7580421 0.7830791 0.8341193 0.8354819 0.8365070 :EIG00056: 0.8476303 0.8476303 0.8566788 0.8566788 0.8584551 :EIG00061: 0.8619429 0.8664285 0.8664285 0.8737722 0.8822789 :EIG00066: 0.8822789 0.8997094 0.9359808 0.9628422 0.9929105 :EIG00071: 1.0101872 1.0599757 1.0796967 1.0869653 1.0869653 :EIG00076: 1.1075422 1.1075422 1.1827716 1.2506441 1.2506441 :EIG00081: 1.2673532 1.3575529 1.4378006 1.4616452 1.4616452 :EIG00086: 1.5270534 1.5308436 1.5705620 1.5767661 1.5767661 :EIG00091: 1.6784272 1.6784272 1.6931214 1.7609012 1.8689640 :EIG00096: 1.9086429 1.9086429 1.9480175 1.9673735 1.9673735 :EIG00101: 1.9685333 1.9909238 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370279 0.421614 2.00000000 :BAN00039: 39 0.378815 0.441271 2.00000000 :BAN00040: 40 0.401024 0.443109 2.00000000 :BAN00041: 41 0.413526 0.460274 2.00000000 :BAN00042: 42 0.442363 0.496350 2.00000000 :BAN00043: 43 0.452386 0.530003 2.00000000 :BAN00044: 44 0.460536 0.547855 1.98177298 :BAN00045: 45 0.496365 0.558882 1.93244584 :BAN00046: 46 0.498307 0.558882 1.90570442 :BAN00047: 47 0.516142 0.658455 0.09580882 :BAN00048: 48 0.519653 0.681874 0.08427521 :BAN00049: 49 0.595386 0.754719 0.00000000 :BAN00050: 50 0.595843 0.754719 0.00000000 :BAN00051: 51 0.744171 0.834978 0.00000000 :BAN00052: 52 0.783079 0.836188 0.00000000 :BAN00053: 53 0.821860 0.841584 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1173 4.3041 0.0000 1.3118 1.2919 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1286 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.937047 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823821 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5866 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.910117 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207311 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498962 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.350144 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.848918209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241993366 Ry :2S 001: 2S -59.165473033 Ry :2PP001: 2P* -50.867776638 Ry :2P 001: 2P -49.950345824 Ry :3S 001: 3S -5.834062502 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.779 0.000 0.000 -584.779 :1S 002: 1S -860.074138974 Ry :2S 002: 2S -108.206350854 Ry :2PP002: 2P* -96.562932017 Ry :2P 002: 2P -93.875644200 Ry :3S 002: 3S -12.963166362 Ry :3PP002: 3P* -9.052122896 Ry :3P 002: 3P -8.683071042 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545786371 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.811 0.000 0.000 -763.811 :1S 004: 1S -2844.676105734 Ry :2S 004: 2S -451.660276457 Ry :2PP004: 2P* -425.874584204 Ry :2P 004: 2P -395.509231498 Ry :3S 004: 3S -95.665077560 Ry :3PP004: 3P* -84.799120698 Ry :3P 004: 3P -78.880632168 Ry :3DD004: 3D* -59.858802220 Ry :3D 004: 3D -58.592642549 Ry :4S 004: 4S -18.370937580 Ry :4PP004: 4P* -14.374127341 Ry :4P 004: 4P -13.116363707 Ry :4DD004: 4D* -6.567943405 Ry :4D 004: 4D -6.349827952 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841514 0.000000 14883.135262 14888.976776 :RTO002: 2 39.260418 0.000000 34991.572911 35030.833329 :RTO003: 3 15.200818 0.000000 304.050006 319.250824 :RTO004: 4 321.196458 0.000000 350518.818977 350840.015434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213424 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964518 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470464 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232512 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000288 :DIS : CHARGE DISTANCE ( 0.0002918 for atom 1 spin 1) 0.0001286 :BIG check (qbig,qrms,qtot) 0.973D-04 0.121D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10956 DISTAN 0.240D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.105D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.877D+00 :INFO : Block 4 0.299D+01 :INFO : Block 5 0.250D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.5901 Expected 0.1290 Next 0.1341 All 0.6045 :INFO : Bounds 0.185D+00 0.200D+00 0.746D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 0.590 PRED 0.129 NEXT 0.134 :INFO : DMIXM and Projections 0.185D+00 0.134D+00 :DIRP : |BROYD|= 0.722D-03 |PRATT|= 0.173D-03 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.252D-02 |PRATT|= 0.625D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231589 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433706 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.783 0.000 0.000 154.783 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.783 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55296E+00 :EFG001: EFG = 0.87325 *10**21 V / m**2 V20 TOT/SRF= 0.75625 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43662 0.00000 0.00000 -0.43662 0.00000 0.00000 0.00000 -0.43662 0.00000 0.00000 -0.43662 0.00000 0.00000 0.00000 0.87325 0.00000 0.00000 0.87325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94179 *10**21 V / m**2 V20 TOT/SRF= -1.68164 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97089 0.00000 0.00000 0.97089 0.00000 0.00000 0.00000 0.97089 0.00000 0.00000 0.97089 0.00000 0.00000 0.00000 -1.94179 0.00000 0.00000 -1.94179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07761 *10**21 V / m**2 V20 TOT/SRF= 0.93324 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53880 0.00000 0.00000 -0.53880 0.00000 0.00000 0.00000 -0.53880 0.00000 0.00000 -0.53880 0.00000 0.00000 0.00000 1.07761 0.00000 0.00000 1.07761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89442E-01 :EFG004: EFG = 3.36048 *10**21 V / m**2 V20 TOT/SRF= 2.91026 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68024 0.00000 0.00000 -1.68024 0.00000 0.00000 0.00000 -1.68024 0.00000 0.00000 -1.68024 0.00000 0.00000 0.00000 3.36048 0.00000 0.00000 3.36048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.001 0.000 0.000 740.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.991 0.000 0.000 884.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653692E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216395E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216395E-02 :DEN : DENSITY INTEGRALS = -19163.367620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28819 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04883 -0.28819 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451590 -3.3451590 -3.3410553 -3.3410553 -3.3353691 :EIG00006: -3.3344972 -1.9700079 -1.9697657 -1.9691827 -1.9691827 :EIG00011: -1.9691258 -1.9691258 -1.9690212 -1.9690013 -1.9681435 :EIG00016: -1.9680981 -1.7318603 -1.7151877 -0.7947603 -0.6966989 :EIG00021: -0.5456795 -0.5456795 -0.5191331 -0.5106158 -0.5106158 :EIG00026: -0.4260639 -0.2542900 -0.1731276 0.2466814 0.2830289 :EIG00031: 0.2856291 0.3034903 0.3034903 0.3386236 0.3386236 :EIG00036: 0.3439150 0.3945572 0.4134831 0.4134831 0.4139951 :EIG00041: 0.4139951 0.4919246 0.5300303 0.5305295 0.5573996 :EIG00046: 0.5573996 0.5723963 0.6797938 0.7547125 0.7547125 :EIG00051: 0.7580256 0.7830585 0.8340893 0.8354927 0.8365018 :EIG00056: 0.8476011 0.8476011 0.8566522 0.8566522 0.8584264 :EIG00061: 0.8619216 0.8664018 0.8664018 0.8737449 0.8822494 :EIG00066: 0.8822494 0.8996805 0.9359624 0.9628186 0.9928956 :EIG00071: 1.0101576 1.0599789 1.0796806 1.0869616 1.0869616 :EIG00076: 1.1075288 1.1075288 1.1827537 1.2506330 1.2506330 :EIG00081: 1.2673416 1.3575522 1.4377962 1.4616379 1.4616379 :EIG00086: 1.5270609 1.5308255 1.5705681 1.5767736 1.5767736 :EIG00091: 1.6784075 1.6784075 1.6931404 1.7608972 1.8689642 :EIG00096: 1.9086446 1.9086446 1.9480028 1.9673626 1.9673626 :EIG00101: 1.9685235 1.9909101 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421632 2.00000000 :BAN00039: 39 0.378830 0.441285 2.00000000 :BAN00040: 40 0.400999 0.443131 2.00000000 :BAN00041: 41 0.413502 0.460299 2.00000000 :BAN00042: 42 0.442386 0.496361 2.00000000 :BAN00043: 43 0.452382 0.530033 2.00000000 :BAN00044: 44 0.460532 0.547856 1.98178985 :BAN00045: 45 0.496392 0.558897 1.93242281 :BAN00046: 46 0.498323 0.558897 1.90572057 :BAN00047: 47 0.516163 0.658455 0.09580057 :BAN00048: 48 0.519669 0.681868 0.08426620 :BAN00049: 49 0.595403 0.754712 0.00000000 :BAN00050: 50 0.595860 0.754712 0.00000000 :BAN00051: 51 0.744163 0.834951 0.00000000 :BAN00052: 52 0.783058 0.836158 0.00000000 :BAN00053: 53 0.821837 0.841555 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3118 1.2917 1.1573 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3959 6.1285 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.931486 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5867 0.3954 0.0571 0.4682 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.910973 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207303 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498996 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1628 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.348860 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.849992633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8013755376 = 26.2189735217 sum_i Sigma_oo(i)*n(i)/2= 82.1639916192 *n/2= 82.0806027059 :EORB -0.629034846634 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242032329 Ry :2S 001: 2S -59.165515111 Ry :2PP001: 2P* -50.867819198 Ry :2P 001: 2P -49.950388322 Ry :3S 001: 3S -5.834054234 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.158 0.000 0.000 -585.158 :1S 002: 1S -860.074178412 Ry :2S 002: 2S -108.206385246 Ry :2PP002: 2P* -96.562967003 Ry :2P 002: 2P -93.875679110 Ry :3S 002: 3S -12.963201260 Ry :3PP002: 3P* -9.052157774 Ry :3P 002: 3P -8.683105940 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545809995 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.605 0.000 0.000 -763.605 :1S 004: 1S -2844.676140470 Ry :2S 004: 2S -451.660309953 Ry :2PP004: 2P* -425.874618012 Ry :2P 004: 2P -395.509265199 Ry :3S 004: 3S -95.665108183 Ry :3PP004: 3P* -84.799151461 Ry :3P 004: 3P -78.880662793 Ry :3DD004: 3D* -59.858833241 Ry :3D 004: 3D -58.592673519 Ry :4S 004: 4S -18.370965724 Ry :4PP004: 4P* -14.374155447 Ry :4P 004: 4P -13.116391730 Ry :4DD004: 4D* -6.567971365 Ry :4D 004: 4D -6.349855892 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841076 0.000000 14883.136860 14888.977936 :RTO002: 2 39.260990 0.000000 34991.572841 35030.833832 :RTO003: 3 15.200805 0.000000 304.050004 319.250809 :RTO004: 4 321.196651 0.000000 350518.818549 350840.015200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213574 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231589 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000079 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000092 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0000384 for atom 1 spin 1) 0.0000146 :BIG check (qbig,qrms,qtot) 0.128D-04 0.143D-04 0.146D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.509D-04 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.144D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.904D+00 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.237D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.1786 Expected 0.1341 Next 0.8960 All 0.1440 :INFO : Bounds 0.371D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.441 RED 0.179 PRED 0.134 NEXT 0.896 :INFO : DMIXM and Projections 0.112D+00 0.896D+00 :DIRP : |BROYD|= 0.841D-04 |PRATT|= 0.213D-04 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.541D-04 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231578 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.433661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.843 0.000 0.000 154.843 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.386 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.843 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.386000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55296E+00 :EFG001: EFG = 0.87298 *10**21 V / m**2 V20 TOT/SRF= 0.75602 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43649 0.00000 0.00000 -0.43649 0.00000 0.00000 0.00000 -0.43649 0.00000 0.00000 -0.43649 0.00000 0.00000 0.00000 0.87298 0.00000 0.00000 0.87298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94147 *10**21 V / m**2 V20 TOT/SRF= -1.68136 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97073 0.00000 0.00000 0.97073 0.00000 0.00000 0.00000 0.97073 0.00000 0.00000 0.97073 0.00000 0.00000 0.00000 -1.94147 0.00000 0.00000 -1.94147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07758 *10**21 V / m**2 V20 TOT/SRF= 0.93321 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53879 0.00000 0.00000 -0.53879 0.00000 0.00000 0.00000 -0.53879 0.00000 0.00000 -0.53879 0.00000 0.00000 0.00000 1.07758 0.00000 0.00000 1.07758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89444E-01 :EFG004: EFG = 3.36062 *10**21 V / m**2 V20 TOT/SRF= 2.91039 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68031 0.00000 0.00000 -1.68031 0.00000 0.00000 0.00000 -1.68031 0.00000 0.00000 -1.68031 0.00000 0.00000 0.00000 3.36062 0.00000 0.00000 3.36062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.784 0.000 0.000 739.784 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.027 0.000 0.000 885.027 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589453E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589453E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216381E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216381E-02 :DEN : DENSITY INTEGRALS = -19163.367659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28819 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04884 -0.28819 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451650 -3.3451650 -3.3410613 -3.3410613 -3.3353740 :EIG00006: -3.3345022 -1.9700082 -1.9697661 -1.9691830 -1.9691830 :EIG00011: -1.9691261 -1.9691261 -1.9690215 -1.9690016 -1.9681439 :EIG00016: -1.9680984 -1.7318586 -1.7151860 -0.7947578 -0.6966963 :EIG00021: -0.5456778 -0.5456778 -0.5191314 -0.5106141 -0.5106141 :EIG00026: -0.4260621 -0.2542892 -0.1731275 0.2466826 0.2830279 :EIG00031: 0.2856314 0.3034926 0.3034926 0.3386219 0.3386219 :EIG00036: 0.3439142 0.3945533 0.4134850 0.4134850 0.4139941 :EIG00041: 0.4139941 0.4919210 0.5300252 0.5305263 0.5573968 :EIG00046: 0.5573968 0.5723909 0.6797939 0.7547105 0.7547105 :EIG00051: 0.7580257 0.7830596 0.8340914 0.8354914 0.8365030 :EIG00056: 0.8476030 0.8476030 0.8566540 0.8566540 0.8584282 :EIG00061: 0.8619233 0.8664037 0.8664037 0.8737466 0.8822513 :EIG00066: 0.8822513 0.8996818 0.9359637 0.9628199 0.9928966 :EIG00071: 1.0101591 1.0599791 1.0796813 1.0869624 1.0869624 :EIG00076: 1.1075303 1.1075303 1.1827548 1.2506335 1.2506335 :EIG00081: 1.2673425 1.3575529 1.4377960 1.4616386 1.4616386 :EIG00086: 1.5270603 1.5308264 1.5705686 1.5767739 1.5767739 :EIG00091: 1.6784085 1.6784085 1.6931416 1.7608972 1.8689652 :EIG00096: 1.9086453 1.9086453 1.9480033 1.9673632 1.9673632 :EIG00101: 1.9685246 1.9909111 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421632 2.00000000 :BAN00039: 39 0.378828 0.441281 2.00000000 :BAN00040: 40 0.401002 0.443128 2.00000000 :BAN00041: 41 0.413504 0.460295 2.00000000 :BAN00042: 42 0.442383 0.496357 2.00000000 :BAN00043: 43 0.452381 0.530028 2.00000000 :BAN00044: 44 0.460532 0.547854 1.98178979 :BAN00045: 45 0.496387 0.558895 1.93242457 :BAN00046: 46 0.498319 0.558895 1.90572096 :BAN00047: 47 0.516160 0.658453 0.09580036 :BAN00048: 48 0.519666 0.681868 0.08426432 :BAN00049: 49 0.595398 0.754711 0.00000000 :BAN00050: 50 0.595855 0.754711 0.00000000 :BAN00051: 51 0.744161 0.834952 0.00000000 :BAN00052: 52 0.783060 0.836160 0.00000000 :BAN00053: 53 0.821838 0.841557 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2006 0.0260 2.1174 4.3040 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902052 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880812 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209161 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499007 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365979 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847569503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242039276 Ry :2S 001: 2S -59.165522788 Ry :2PP001: 2P* -50.867826824 Ry :2P 001: 2P -49.950395952 Ry :3S 001: 3S -5.834060200 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.027 0.000 0.000 -585.027 :1S 002: 1S -860.074179062 Ry :2S 002: 2S -108.206385662 Ry :2PP002: 2P* -96.562967446 Ry :2P 002: 2P -93.875679549 Ry :3S 002: 3S -12.963201624 Ry :3PP002: 3P* -9.052158134 Ry :3P 002: 3P -8.683106298 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806955 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.644 0.000 0.000 -763.644 :1S 004: 1S -2844.676135908 Ry :2S 004: 2S -451.660305872 Ry :2PP004: 2P* -425.874613821 Ry :2P 004: 2P -395.509261046 Ry :3S 004: 3S -95.665105059 Ry :3PP004: 3P* -84.799148290 Ry :3P 004: 3P -78.880659670 Ry :3DD004: 3D* -59.858829987 Ry :3D 004: 3D -58.592670282 Ry :4S 004: 4S -18.370963540 Ry :4PP004: 4P* -14.374153285 Ry :4P 004: 4P -13.116389607 Ry :4DD004: 4D* -6.567969296 Ry :4D 004: 4D -6.349853834 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841775 0.000000 14883.136919 14888.978693 :RTO002: 2 39.263155 0.000000 34991.572765 35030.835920 :RTO003: 3 15.200800 0.000000 304.050003 319.250804 :RTO004: 4 321.196001 0.000000 350518.818711 350840.014712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213580 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231578 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0010649 for atom 1 spin 1) 0.0003100 :BIG check (qbig,qrms,qtot) 0.355D-03 0.380D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.471D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.349D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.934D+00 :INFO : Block 4 0.238D+01 :INFO : Block 5 0.242D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 18.3421 Expected 0.8960 Next 0.0253 All 22.5179 :INFO : Bounds 0.558D-01 0.200D+00 0.396D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.508 RED 18.342 PRED 0.896 NEXT 0.025 :INFO : DMIXM and Projections 0.558D-01 0.253D-01 :DIRP : |BROYD|= 0.740D-04 |PRATT|= 0.100D-03 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.611D-03 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231662 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.757 0.000 0.000 154.757 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.383 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.757 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.383000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55295E+00 :EFG001: EFG = 0.87246 *10**21 V / m**2 V20 TOT/SRF= 0.75557 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43623 0.00000 0.00000 -0.43623 0.00000 0.00000 0.00000 -0.43623 0.00000 0.00000 -0.43623 0.00000 0.00000 0.00000 0.87246 0.00000 0.00000 0.87246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94169 *10**21 V / m**2 V20 TOT/SRF= -1.68156 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97085 0.00000 0.00000 0.97085 0.00000 0.00000 0.00000 0.97085 0.00000 0.00000 0.97085 0.00000 0.00000 0.00000 -1.94169 0.00000 0.00000 -1.94169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07764 *10**21 V / m**2 V20 TOT/SRF= 0.93326 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 1.07764 0.00000 0.00000 1.07764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89445E-01 :EFG004: EFG = 3.36099 *10**21 V / m**2 V20 TOT/SRF= 2.91070 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68049 0.00000 0.00000 -1.68049 0.00000 0.00000 0.00000 -1.68049 0.00000 0.00000 -1.68049 0.00000 0.00000 0.00000 3.36099 0.00000 0.00000 3.36099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.010 0.000 0.000 740.010 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.965 0.000 0.000 884.965 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653687E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653687E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :DEN : DENSITY INTEGRALS = -19163.368029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19768 -0.83430 v5,v5c,v5x -1.04884 -0.28820 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451599 -3.3451599 -3.3410562 -3.3410562 -3.3353684 :EIG00006: -3.3344966 -1.9700052 -1.9697630 -1.9691801 -1.9691801 :EIG00011: -1.9691232 -1.9691232 -1.9690185 -1.9689986 -1.9681410 :EIG00016: -1.9680956 -1.7318583 -1.7151858 -0.7947578 -0.6966961 :EIG00021: -0.5456774 -0.5456774 -0.5191314 -0.5106137 -0.5106137 :EIG00026: -0.4260620 -0.2542904 -0.1731270 0.2466829 0.2830285 :EIG00031: 0.2856318 0.3034928 0.3034928 0.3386232 0.3386232 :EIG00036: 0.3439142 0.3945548 0.4134854 0.4134854 0.4139945 :EIG00041: 0.4139945 0.4919243 0.5300282 0.5305298 0.5573987 :EIG00046: 0.5573987 0.5723948 0.6797947 0.7547134 0.7547134 :EIG00051: 0.7580269 0.7830600 0.8340913 0.8354918 0.8365022 :EIG00056: 0.8476030 0.8476030 0.8566539 0.8566539 0.8584283 :EIG00061: 0.8619229 0.8664034 0.8664034 0.8737467 0.8822512 :EIG00066: 0.8822512 0.8996827 0.9359635 0.9628204 0.9928967 :EIG00071: 1.0101599 1.0599786 1.0796821 1.0869619 1.0869619 :EIG00076: 1.1075298 1.1075298 1.1827552 1.2506340 1.2506340 :EIG00081: 1.2673426 1.3575521 1.4377967 1.4616384 1.4616384 :EIG00086: 1.5270604 1.5308271 1.5705676 1.5767731 1.5767731 :EIG00091: 1.6784092 1.6784092 1.6931386 1.7608976 1.8689642 :EIG00096: 1.9086444 1.9086444 1.9480041 1.9673635 1.9673635 :EIG00101: 1.9685244 1.9909111 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421631 2.00000000 :BAN00039: 39 0.378829 0.441284 2.00000000 :BAN00040: 40 0.401002 0.443129 2.00000000 :BAN00041: 41 0.413504 0.460298 2.00000000 :BAN00042: 42 0.442384 0.496361 2.00000000 :BAN00043: 43 0.452382 0.530031 2.00000000 :BAN00044: 44 0.460533 0.547857 1.98178809 :BAN00045: 45 0.496390 0.558896 1.93242464 :BAN00046: 46 0.498322 0.558896 1.90571864 :BAN00047: 47 0.516162 0.658456 0.09580136 :BAN00048: 48 0.519668 0.681869 0.08426727 :BAN00049: 49 0.595402 0.754713 0.00000000 :BAN00050: 50 0.595859 0.754713 0.00000000 :BAN00051: 51 0.744164 0.834953 0.00000000 :BAN00052: 52 0.783060 0.836160 0.00000000 :BAN00053: 53 0.821838 0.841557 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902253 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880886 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209138 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366158 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847404625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242028060 Ry :2S 001: 2S -59.165510754 Ry :2PP001: 2P* -50.867814778 Ry :2P 001: 2P -49.950383909 Ry :3S 001: 3S -5.834054336 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.154 0.000 0.000 -585.154 :1S 002: 1S -860.074175568 Ry :2S 002: 2S -108.206382932 Ry :2PP002: 2P* -96.562964632 Ry :2P 002: 2P -93.875676747 Ry :3S 002: 3S -12.963198602 Ry :3PP002: 3P* -9.052155114 Ry :3P 002: 3P -8.683103271 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806750 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.577 0.000 0.000 -763.577 :1S 004: 1S -2844.676139607 Ry :2S 004: 2S -451.660308953 Ry :2PP004: 2P* -425.874617039 Ry :2P 004: 2P -395.509264217 Ry :3S 004: 3S -95.665106969 Ry :3PP004: 3P* -84.799150258 Ry :3P 004: 3P -78.880661578 Ry :3DD004: 3D* -59.858832055 Ry :3D 004: 3D -58.592672329 Ry :4S 004: 4S -18.370964247 Ry :4PP004: 4P* -14.374153958 Ry :4P 004: 4P -13.116390225 Ry :4DD004: 4D* -6.567969827 Ry :4D 004: 4D -6.349854348 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841807 0.000000 14883.136601 14888.978408 :RTO002: 2 39.263103 0.000000 34991.572974 35030.836077 :RTO003: 3 15.200801 0.000000 304.050004 319.250805 :RTO004: 4 321.196033 0.000000 350518.818312 350840.014345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233204 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213601 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231662 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0010142 for atom 1 spin 1) 0.0002959 :BIG check (qbig,qrms,qtot) 0.338D-03 0.362D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10917 DISTAN 0.460D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.969D+00 :INFO : Block 4 0.240D+01 :INFO : Block 5 0.245D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9639 Expected 0.0253 Next 0.0269 All 0.9505 :INFO : Bounds 0.587D-01 0.200D+00 0.372D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.583 RED 0.964 PRED 0.025 NEXT 0.027 :INFO : DMIXM and Projections 0.587D-01 0.269D-01 :DIRP : |BROYD|= 0.238D-04 |PRATT|= 0.105D-03 ANGLE= 50.2 DEGREES :DIRB : |BROYD|= 0.928D-04 |PRATT|= 0.611D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231697 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.856 0.000 0.000 154.856 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.856 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.856000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55295E+00 :EFG001: EFG = 0.87225 *10**21 V / m**2 V20 TOT/SRF= 0.75539 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43613 0.00000 0.00000 -0.43613 0.00000 0.00000 0.00000 -0.43613 0.00000 0.00000 -0.43613 0.00000 0.00000 0.00000 0.87225 0.00000 0.00000 0.87225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94161 *10**21 V / m**2 V20 TOT/SRF= -1.68149 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97081 0.00000 0.00000 0.97081 0.00000 0.00000 0.00000 0.97081 0.00000 0.00000 0.97081 0.00000 0.00000 0.00000 -1.94161 0.00000 0.00000 -1.94161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07766 *10**21 V / m**2 V20 TOT/SRF= 0.93328 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53883 0.00000 0.00000 -0.53883 0.00000 0.00000 0.00000 -0.53883 0.00000 0.00000 -0.53883 0.00000 0.00000 0.00000 1.07766 0.00000 0.00000 1.07766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89445E-01 :EFG004: EFG = 3.36119 *10**21 V / m**2 V20 TOT/SRF= 2.91088 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68060 0.00000 0.00000 -1.68060 0.00000 0.00000 0.00000 -1.68060 0.00000 0.00000 -1.68060 0.00000 0.00000 0.00000 3.36119 0.00000 0.00000 3.36119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.057 0.000 0.000 740.057 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.951 0.000 0.000 884.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216384E-02 :DEN : DENSITY INTEGRALS = -19163.368262 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04884 -0.28820 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451581 -3.3451581 -3.3410544 -3.3410544 -3.3353664 :EIG00006: -3.3344946 -1.9700039 -1.9697618 -1.9691789 -1.9691789 :EIG00011: -1.9691220 -1.9691220 -1.9690172 -1.9689973 -1.9681399 :EIG00016: -1.9680945 -1.7318579 -1.7151854 -0.7947574 -0.6966957 :EIG00021: -0.5456769 -0.5456769 -0.5191311 -0.5106132 -0.5106132 :EIG00026: -0.4260618 -0.2542908 -0.1731269 0.2466832 0.2830287 :EIG00031: 0.2856323 0.3034931 0.3034931 0.3386236 0.3386236 :EIG00036: 0.3439142 0.3945553 0.4134858 0.4134858 0.4139947 :EIG00041: 0.4139947 0.4919254 0.5300292 0.5305309 0.5573993 :EIG00046: 0.5573993 0.5723961 0.6797951 0.7547144 0.7547144 :EIG00051: 0.7580275 0.7830604 0.8340917 0.8354920 0.8365020 :EIG00056: 0.8476034 0.8476034 0.8566542 0.8566542 0.8584287 :EIG00061: 0.8619231 0.8664038 0.8664038 0.8737471 0.8822517 :EIG00066: 0.8822517 0.8996833 0.9359638 0.9628209 0.9928970 :EIG00071: 1.0101604 1.0599785 1.0796825 1.0869618 1.0869618 :EIG00076: 1.1075299 1.1075299 1.1827555 1.2506342 1.2506342 :EIG00081: 1.2673429 1.3575519 1.4377969 1.4616384 1.4616384 :EIG00086: 1.5270604 1.5308274 1.5705673 1.5767728 1.5767728 :EIG00091: 1.6784097 1.6784097 1.6931376 1.7608978 1.8689638 :EIG00096: 1.9086442 1.9086442 1.9480045 1.9673638 1.9673638 :EIG00101: 1.9685244 1.9909113 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421630 2.00000000 :BAN00039: 39 0.378829 0.441285 2.00000000 :BAN00040: 40 0.401002 0.443130 2.00000000 :BAN00041: 41 0.413505 0.460298 2.00000000 :BAN00042: 42 0.442384 0.496362 2.00000000 :BAN00043: 43 0.452383 0.530032 2.00000000 :BAN00044: 44 0.460533 0.547858 1.98178756 :BAN00045: 45 0.496391 0.558897 1.93242464 :BAN00046: 46 0.498323 0.558897 1.90571793 :BAN00047: 47 0.516162 0.658456 0.09580163 :BAN00048: 48 0.519669 0.681869 0.08426823 :BAN00049: 49 0.595403 0.754714 0.00000000 :BAN00050: 50 0.595860 0.754714 0.00000000 :BAN00051: 51 0.744165 0.834953 0.00000000 :BAN00052: 52 0.783060 0.836160 0.00000000 :BAN00053: 53 0.821839 0.841557 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902325 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880920 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3732 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209131 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3254 0.1568 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366218 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847332401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242023624 Ry :2S 001: 2S -59.165506022 Ry :2PP001: 2P* -50.867810035 Ry :2P 001: 2P -49.950379168 Ry :3S 001: 3S -5.834052205 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.178 0.000 0.000 -585.178 :1S 002: 1S -860.074174041 Ry :2S 002: 2S -108.206381686 Ry :2PP002: 2P* -96.562963353 Ry :2P 002: 2P -93.875675472 Ry :3S 002: 3S -12.963197336 Ry :3PP002: 3P* -9.052153850 Ry :3P 002: 3P -8.683102006 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806328 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.562 0.000 0.000 -763.562 :1S 004: 1S -2844.676139836 Ry :2S 004: 2S -451.660309063 Ry :2PP004: 2P* -425.874617176 Ry :2P 004: 2P -395.509264344 Ry :3S 004: 3S -95.665106858 Ry :3PP004: 3P* -84.799150158 Ry :3P 004: 3P -78.880661468 Ry :3DD004: 3D* -59.858831974 Ry :3D 004: 3D -58.592672244 Ry :4S 004: 4S -18.370963924 Ry :4PP004: 4P* -14.374153630 Ry :4P 004: 4P -13.116389890 Ry :4DD004: 4D* -6.567969478 Ry :4D 004: 4D -6.349853997 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841820 0.000000 14883.136500 14888.978320 :RTO002: 2 39.263083 0.000000 34991.573024 35030.836107 :RTO003: 3 15.200802 0.000000 304.050004 319.250805 :RTO004: 4 321.196035 0.000000 350518.818207 350840.014243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233205 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213605 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231697 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001441 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0009946 for atom 1 spin 1) 0.0002903 :BIG check (qbig,qrms,qtot) 0.332D-03 0.355D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.455D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.325D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.250D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9842 Expected 0.0269 Next 0.0276 All 0.9799 :INFO : Bounds 0.599D-01 0.200D+00 0.362D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 0.984 PRED 0.027 NEXT 0.028 :INFO : DMIXM and Projections 0.599D-01 0.276D-01 :DIRP : |BROYD|= 0.692D-05 |PRATT|= 0.109D-03 ANGLE= 145.3 DEGREES :DIRB : |BROYD|= 0.222D-04 |PRATT|= 0.611D-03 ANGLE= 140.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.879 0.000 0.000 154.879 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.389 0.000 0.000 121.389 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.879 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.389 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.389000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55295E+00 :EFG001: EFG = 0.87228 *10**21 V / m**2 V20 TOT/SRF= 0.75542 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43614 0.00000 0.00000 -0.43614 0.00000 0.00000 0.00000 -0.43614 0.00000 0.00000 -0.43614 0.00000 0.00000 0.00000 0.87228 0.00000 0.00000 0.87228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94174 *10**21 V / m**2 V20 TOT/SRF= -1.68159 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97087 0.00000 0.00000 0.97087 0.00000 0.00000 0.00000 0.97087 0.00000 0.00000 0.97087 0.00000 0.00000 0.00000 -1.94174 0.00000 0.00000 -1.94174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07766 *10**21 V / m**2 V20 TOT/SRF= 0.93328 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53883 0.00000 0.00000 -0.53883 0.00000 0.00000 0.00000 -0.53883 0.00000 0.00000 -0.53883 0.00000 0.00000 0.00000 1.07766 0.00000 0.00000 1.07766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89445E-01 :EFG004: EFG = 3.36111 *10**21 V / m**2 V20 TOT/SRF= 2.91081 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68056 0.00000 0.00000 -1.68056 0.00000 0.00000 0.00000 -1.68056 0.00000 0.00000 -1.68056 0.00000 0.00000 0.00000 3.36111 0.00000 0.00000 3.36111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.065 0.000 0.000 740.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.950 0.000 0.000 884.950 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :DEN : DENSITY INTEGRALS = -19163.368161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04884 -0.28820 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451585 -3.3451585 -3.3410547 -3.3410547 -3.3353668 :EIG00006: -3.3344950 -1.9700042 -1.9697620 -1.9691792 -1.9691792 :EIG00011: -1.9691223 -1.9691223 -1.9690175 -1.9689976 -1.9681401 :EIG00016: -1.9680947 -1.7318582 -1.7151857 -0.7947577 -0.6966960 :EIG00021: -0.5456772 -0.5456772 -0.5191313 -0.5106135 -0.5106135 :EIG00026: -0.4260620 -0.2542907 -0.1731269 0.2466831 0.2830287 :EIG00031: 0.2856320 0.3034929 0.3034929 0.3386236 0.3386236 :EIG00036: 0.3439142 0.3945552 0.4134856 0.4134856 0.4139947 :EIG00041: 0.4139947 0.4919252 0.5300290 0.5305308 0.5573992 :EIG00046: 0.5573992 0.5723958 0.6797950 0.7547142 0.7547142 :EIG00051: 0.7580273 0.7830602 0.8340913 0.8354919 0.8365020 :EIG00056: 0.8476031 0.8476031 0.8566539 0.8566539 0.8584284 :EIG00061: 0.8619229 0.8664035 0.8664035 0.8737468 0.8822513 :EIG00066: 0.8822513 0.8996830 0.9359635 0.9628207 0.9928968 :EIG00071: 1.0101602 1.0599785 1.0796824 1.0869617 1.0869617 :EIG00076: 1.1075298 1.1075298 1.1827554 1.2506341 1.2506341 :EIG00081: 1.2673427 1.3575519 1.4377970 1.4616384 1.4616384 :EIG00086: 1.5270604 1.5308273 1.5705674 1.5767728 1.5767728 :EIG00091: 1.6784095 1.6784095 1.6931378 1.7608978 1.8689639 :EIG00096: 1.9086442 1.9086442 1.9480044 1.9673637 1.9673637 :EIG00101: 1.9685243 1.9909112 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421630 2.00000000 :BAN00039: 39 0.378829 0.441285 2.00000000 :BAN00040: 40 0.401002 0.443130 2.00000000 :BAN00041: 41 0.413504 0.460298 2.00000000 :BAN00042: 42 0.442384 0.496362 2.00000000 :BAN00043: 43 0.452383 0.530031 2.00000000 :BAN00044: 44 0.460533 0.547858 1.98178760 :BAN00045: 45 0.496391 0.558897 1.93242467 :BAN00046: 46 0.498323 0.558897 1.90571797 :BAN00047: 47 0.516162 0.658456 0.09580165 :BAN00048: 48 0.519669 0.681869 0.08426810 :BAN00049: 49 0.595403 0.754714 0.00000000 :BAN00050: 50 0.595860 0.754714 0.00000000 :BAN00051: 51 0.744165 0.834953 0.00000000 :BAN00052: 52 0.783060 0.836160 0.00000000 :BAN00053: 53 0.821839 0.841557 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902320 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880905 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209131 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366211 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847351619 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242024635 Ry :2S 001: 2S -59.165507120 Ry :2PP001: 2P* -50.867811134 Ry :2P 001: 2P -49.950380267 Ry :3S 001: 3S -5.834052652 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.185 0.000 0.000 -585.185 :1S 002: 1S -860.074174417 Ry :2S 002: 2S -108.206382011 Ry :2PP002: 2P* -96.562963686 Ry :2P 002: 2P -93.875675804 Ry :3S 002: 3S -12.963197594 Ry :3PP002: 3P* -9.052154107 Ry :3P 002: 3P -8.683102262 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806585 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.560 0.000 0.000 -763.560 :1S 004: 1S -2844.676140484 Ry :2S 004: 2S -451.660309672 Ry :2PP004: 2P* -425.874617794 Ry :2P 004: 2P -395.509264959 Ry :3S 004: 3S -95.665107391 Ry :3PP004: 3P* -84.799150695 Ry :3P 004: 3P -78.880662000 Ry :3DD004: 3D* -59.858832517 Ry :3D 004: 3D -58.592672786 Ry :4S 004: 4S -18.370964358 Ry :4PP004: 4P* -14.374154060 Ry :4P 004: 4P -13.116390314 Ry :4DD004: 4D* -6.567969891 Ry :4D 004: 4D -6.349854408 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841817 0.000000 14883.136504 14888.978321 :RTO002: 2 39.263086 0.000000 34991.573031 35030.836117 :RTO003: 3 15.200802 0.000000 304.050004 319.250805 :RTO004: 4 321.196042 0.000000 350518.818203 350840.014245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233203 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213606 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000119 :DIS : CHARGE DISTANCE ( 0.0009993 for atom 1 spin 1) 0.0002917 :BIG check (qbig,qrms,qtot) 0.333D-03 0.357D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.457D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.327D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.246D+01 :INFO : Block 5 0.256D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 1.0044 Expected 0.0276 Next 0.0274 All 1.0048 :INFO : Bounds 0.596D-01 0.200D+00 0.365D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 3.737 RED 1.004 PRED 0.028 NEXT 0.027 :INFO : DMIXM and Projections 0.596D-01 0.274D-01 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.111D-03 ANGLE= 144.3 DEGREES :DIRB : |BROYD|= 0.488D-04 |PRATT|= 0.612D-03 ANGLE= 142.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231670 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.880 0.000 0.000 154.880 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.390 0.000 0.000 121.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.880 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.880000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.390000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55295E+00 :EFG001: EFG = 0.87237 *10**21 V / m**2 V20 TOT/SRF= 0.75549 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43618 0.00000 0.00000 -0.43618 0.00000 0.00000 0.00000 -0.43618 0.00000 0.00000 -0.43618 0.00000 0.00000 0.00000 0.87237 0.00000 0.00000 0.87237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94209 *10**21 V / m**2 V20 TOT/SRF= -1.68190 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97104 0.00000 0.00000 0.97104 0.00000 0.00000 0.00000 0.97104 0.00000 0.00000 0.97104 0.00000 0.00000 0.00000 -1.94209 0.00000 0.00000 -1.94209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07764 *10**21 V / m**2 V20 TOT/SRF= 0.93327 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 1.07764 0.00000 0.00000 1.07764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89444E-01 :EFG004: EFG = 3.36091 *10**21 V / m**2 V20 TOT/SRF= 2.91063 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68045 0.00000 0.00000 -1.68045 0.00000 0.00000 0.00000 -1.68045 0.00000 0.00000 -1.68045 0.00000 0.00000 0.00000 3.36091 0.00000 0.00000 3.36091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.080 0.000 0.000 740.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.951 0.000 0.000 884.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :DEN : DENSITY INTEGRALS = -19163.367925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04884 -0.28820 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451592 -3.3451592 -3.3410555 -3.3410555 -3.3353676 :EIG00006: -3.3344958 -1.9700047 -1.9697625 -1.9691795 -1.9691795 :EIG00011: -1.9691227 -1.9691227 -1.9690180 -1.9689981 -1.9681404 :EIG00016: -1.9680950 -1.7318590 -1.7151865 -0.7947584 -0.6966968 :EIG00021: -0.5456780 -0.5456780 -0.5191319 -0.5106143 -0.5106143 :EIG00026: -0.4260625 -0.2542902 -0.1731266 0.2466827 0.2830291 :EIG00031: 0.2856313 0.3034922 0.3034922 0.3386235 0.3386235 :EIG00036: 0.3439142 0.3945553 0.4134849 0.4134849 0.4139949 :EIG00041: 0.4139949 0.4919249 0.5300287 0.5305304 0.5573992 :EIG00046: 0.5573992 0.5723954 0.6797950 0.7547139 0.7547139 :EIG00051: 0.7580268 0.7830596 0.8340903 0.8354919 0.8365021 :EIG00056: 0.8476020 0.8476020 0.8566530 0.8566530 0.8584274 :EIG00061: 0.8619222 0.8664025 0.8664025 0.8737459 0.8822503 :EIG00066: 0.8822503 0.8996823 0.9359628 0.9628201 0.9928963 :EIG00071: 1.0101594 1.0599785 1.0796821 1.0869618 1.0869618 :EIG00076: 1.1075295 1.1075295 1.1827551 1.2506340 1.2506340 :EIG00081: 1.2673424 1.3575520 1.4377971 1.4616384 1.4616384 :EIG00086: 1.5270607 1.5308271 1.5705678 1.5767731 1.5767731 :EIG00091: 1.6784092 1.6784092 1.6931384 1.7608977 1.8689640 :EIG00096: 1.9086444 1.9086444 1.9480041 1.9673636 1.9673636 :EIG00101: 1.9685242 1.9909108 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421631 2.00000000 :BAN00039: 39 0.378829 0.441285 2.00000000 :BAN00040: 40 0.401001 0.443130 2.00000000 :BAN00041: 41 0.413504 0.460298 2.00000000 :BAN00042: 42 0.442384 0.496361 2.00000000 :BAN00043: 43 0.452383 0.530031 2.00000000 :BAN00044: 44 0.460533 0.547858 1.98178783 :BAN00045: 45 0.496391 0.558897 1.93242460 :BAN00046: 46 0.498323 0.558897 1.90571819 :BAN00047: 47 0.516162 0.658456 0.09580166 :BAN00048: 48 0.519669 0.681869 0.08426771 :BAN00049: 49 0.595402 0.754714 0.00000000 :BAN00050: 50 0.595859 0.754714 0.00000000 :BAN00051: 51 0.744165 0.834952 0.00000000 :BAN00052: 52 0.783060 0.836159 0.00000000 :BAN00053: 53 0.821838 0.841556 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902272 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880867 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209132 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366190 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847391013 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242026661 Ry :2S 001: 2S -59.165509455 Ry :2PP001: 2P* -50.867813460 Ry :2P 001: 2P -49.950382593 Ry :3S 001: 3S -5.834053545 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.197 0.000 0.000 -585.197 :1S 002: 1S -860.074175180 Ry :2S 002: 2S -108.206382663 Ry :2PP002: 2P* -96.562964355 Ry :2P 002: 2P -93.875676470 Ry :3S 002: 3S -12.963198054 Ry :3PP002: 3P* -9.052154563 Ry :3P 002: 3P -8.683102713 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545807385 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.559 0.000 0.000 -763.559 :1S 004: 1S -2844.676142166 Ry :2S 004: 2S -451.660311266 Ry :2PP004: 2P* -425.874619407 Ry :2P 004: 2P -395.509266566 Ry :3S 004: 3S -95.665108808 Ry :3PP004: 3P* -84.799152121 Ry :3P 004: 3P -78.880663416 Ry :3DD004: 3D* -59.858833958 Ry :3D 004: 3D -58.592674224 Ry :4S 004: 4S -18.370965539 Ry :4PP004: 4P* -14.374155231 Ry :4P 004: 4P -13.116391470 Ry :4DD004: 4D* -6.567971019 Ry :4D 004: 4D -6.349855531 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841808 0.000000 14883.136494 14888.978302 :RTO002: 2 39.263093 0.000000 34991.573046 35030.836139 :RTO003: 3 15.200802 0.000000 304.050004 319.250806 :RTO004: 4 321.196061 0.000000 350518.818179 350840.014240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231670 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0010103 for atom 1 spin 1) 0.0002949 :BIG check (qbig,qrms,qtot) 0.337D-03 0.361D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.461D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.330D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.251D+01 :INFO : Block 5 0.261D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 1.0105 Expected 0.0274 Next 0.0273 All 1.0110 :INFO : Bounds 0.590D-01 0.200D+00 0.366D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 3.824 RED 1.010 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.590D-01 0.273D-01 :DIRP : |BROYD|= 0.148D-04 |PRATT|= 0.113D-03 ANGLE= 136.7 DEGREES :DIRB : |BROYD|= 0.353D-04 |PRATT|= 0.612D-03 ANGLE= 142.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.883 0.000 0.000 154.883 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.392 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.883 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.883000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.392000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55296E+00 :EFG001: EFG = 0.87249 *10**21 V / m**2 V20 TOT/SRF= 0.75560 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43624 0.00000 0.00000 -0.43624 0.00000 0.00000 0.00000 -0.43624 0.00000 0.00000 -0.43624 0.00000 0.00000 0.00000 0.87249 0.00000 0.00000 0.87249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94230 *10**21 V / m**2 V20 TOT/SRF= -1.68208 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97115 0.00000 0.00000 0.97115 0.00000 0.00000 0.00000 0.97115 0.00000 0.00000 0.97115 0.00000 0.00000 0.00000 -1.94230 0.00000 0.00000 -1.94230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07763 *10**21 V / m**2 V20 TOT/SRF= 0.93326 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 1.07763 0.00000 0.00000 1.07763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89444E-01 :EFG004: EFG = 3.36077 *10**21 V / m**2 V20 TOT/SRF= 2.91051 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68038 0.00000 0.00000 -1.68038 0.00000 0.00000 0.00000 -1.68038 0.00000 0.00000 -1.68038 0.00000 0.00000 0.00000 3.36077 0.00000 0.00000 3.36077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.064 0.000 0.000 740.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.958 0.000 0.000 884.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981472E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981472E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216384E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216384E-02 :DEN : DENSITY INTEGRALS = -19163.367801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04884 -0.28820 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451596 -3.3451596 -3.3410559 -3.3410559 -3.3353684 :EIG00006: -3.3344966 -1.9700050 -1.9697629 -1.9691798 -1.9691798 :EIG00011: -1.9691229 -1.9691229 -1.9690183 -1.9689984 -1.9681407 :EIG00016: -1.9680953 -1.7318595 -1.7151870 -0.7947588 -0.6966973 :EIG00021: -0.5456785 -0.5456785 -0.5191322 -0.5106148 -0.5106148 :EIG00026: -0.4260628 -0.2542898 -0.1731264 0.2466825 0.2830293 :EIG00031: 0.2856307 0.3034917 0.3034917 0.3386235 0.3386235 :EIG00036: 0.3439144 0.3945556 0.4134844 0.4134844 0.4139950 :EIG00041: 0.4139950 0.4919245 0.5300287 0.5305301 0.5573992 :EIG00046: 0.5573992 0.5723953 0.6797950 0.7547136 0.7547136 :EIG00051: 0.7580264 0.7830592 0.8340898 0.8354920 0.8365022 :EIG00056: 0.8476015 0.8476015 0.8566526 0.8566526 0.8584269 :EIG00061: 0.8619219 0.8664021 0.8664021 0.8737454 0.8822497 :EIG00066: 0.8822497 0.8996819 0.9359625 0.9628198 0.9928960 :EIG00071: 1.0101590 1.0599786 1.0796820 1.0869619 1.0869619 :EIG00076: 1.1075294 1.1075294 1.1827550 1.2506339 1.2506339 :EIG00081: 1.2673422 1.3575522 1.4377973 1.4616385 1.4616385 :EIG00086: 1.5270609 1.5308269 1.5705682 1.5767734 1.5767734 :EIG00091: 1.6784090 1.6784090 1.6931391 1.7608977 1.8689642 :EIG00096: 1.9086446 1.9086446 1.9480038 1.9673636 1.9673636 :EIG00101: 1.9685242 1.9909107 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421631 2.00000000 :BAN00039: 39 0.378829 0.441284 2.00000000 :BAN00040: 40 0.401001 0.443130 2.00000000 :BAN00041: 41 0.413503 0.460298 2.00000000 :BAN00042: 42 0.442385 0.496361 2.00000000 :BAN00043: 43 0.452383 0.530031 2.00000000 :BAN00044: 44 0.460533 0.547857 1.98178827 :BAN00045: 45 0.496391 0.558897 1.93242442 :BAN00046: 46 0.498323 0.558897 1.90571870 :BAN00047: 47 0.516162 0.658456 0.09580149 :BAN00048: 48 0.519669 0.681869 0.08426713 :BAN00049: 49 0.595402 0.754714 0.00000000 :BAN00050: 50 0.595859 0.754714 0.00000000 :BAN00051: 51 0.744164 0.834951 0.00000000 :BAN00052: 52 0.783059 0.836159 0.00000000 :BAN00053: 53 0.821837 0.841556 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902157 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880843 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209133 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366163 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847415678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242028006 Ry :2S 001: 2S -59.165511116 Ry :2PP001: 2P* -50.867815103 Ry :2P 001: 2P -49.950384237 Ry :3S 001: 3S -5.834054208 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.191 0.000 0.000 -585.191 :1S 002: 1S -860.074175678 Ry :2S 002: 2S -108.206383066 Ry :2PP002: 2P* -96.562964770 Ry :2P 002: 2P -93.875676884 Ry :3S 002: 3S -12.963198385 Ry :3PP002: 3P* -9.052154891 Ry :3P 002: 3P -8.683103040 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545807968 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.566 0.000 0.000 -763.566 :1S 004: 1S -2844.676142653 Ry :2S 004: 2S -451.660311770 Ry :2PP004: 2P* -425.874619907 Ry :2P 004: 2P -395.509267067 Ry :3S 004: 3S -95.665109347 Ry :3PP004: 3P* -84.799152658 Ry :3P 004: 3P -78.880663955 Ry :3DD004: 3D* -59.858834492 Ry :3D 004: 3D -58.592674758 Ry :4S 004: 4S -18.370966088 Ry :4PP004: 4P* -14.374155778 Ry :4P 004: 4P -13.116392016 Ry :4DD004: 4D* -6.567971561 Ry :4D 004: 4D -6.349856072 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841800 0.000000 14883.136495 14888.978296 :RTO002: 2 39.263097 0.000000 34991.573034 35030.836132 :RTO003: 3 15.200802 0.000000 304.050004 319.250806 :RTO004: 4 321.196068 0.000000 350518.818183 350840.014251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0010189 for atom 1 spin 1) 0.0002975 :BIG check (qbig,qrms,qtot) 0.340D-03 0.364D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10917 DISTAN 0.465D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.255D+01 :INFO : Block 5 0.270D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0079 Expected 0.0273 Next 0.0274 All 1.0084 :INFO : Bounds 0.585D-01 0.200D+00 0.364D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.927 RED 1.008 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.585D-01 0.274D-01 :DIRP : |BROYD|= 0.756D-05 |PRATT|= 0.116D-03 ANGLE= 26.7 DEGREES :DIRB : |BROYD|= 0.187D-04 |PRATT|= 0.613D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231664 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.873 0.000 0.000 154.873 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.392 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.873 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.392000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55296E+00 :EFG001: EFG = 0.87240 *10**21 V / m**2 V20 TOT/SRF= 0.75552 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43620 0.00000 0.00000 -0.43620 0.00000 0.00000 0.00000 -0.43620 0.00000 0.00000 -0.43620 0.00000 0.00000 0.00000 0.87240 0.00000 0.00000 0.87240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94218 *10**21 V / m**2 V20 TOT/SRF= -1.68198 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97109 0.00000 0.00000 0.97109 0.00000 0.00000 0.00000 0.97109 0.00000 0.00000 0.97109 0.00000 0.00000 0.00000 -1.94218 0.00000 0.00000 -1.94218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07764 *10**21 V / m**2 V20 TOT/SRF= 0.93326 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 1.07764 0.00000 0.00000 1.07764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89444E-01 :EFG004: EFG = 3.36085 *10**21 V / m**2 V20 TOT/SRF= 2.91058 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68043 0.00000 0.00000 -1.68043 0.00000 0.00000 0.00000 -1.68043 0.00000 0.00000 -1.68043 0.00000 0.00000 0.00000 3.36085 0.00000 0.00000 3.36085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.069 0.000 0.000 740.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.956 0.000 0.000 884.956 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653689E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653689E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :DEN : DENSITY INTEGRALS = -19163.367858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28820 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04884 -0.28820 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451594 -3.3451594 -3.3410557 -3.3410557 -3.3353679 :EIG00006: -3.3344961 -1.9700047 -1.9697626 -1.9691796 -1.9691796 :EIG00011: -1.9691227 -1.9691227 -1.9690181 -1.9689982 -1.9681405 :EIG00016: -1.9680951 -1.7318593 -1.7151868 -0.7947587 -0.6966971 :EIG00021: -0.5456783 -0.5456783 -0.5191321 -0.5106146 -0.5106146 :EIG00026: -0.4260627 -0.2542899 -0.1731264 0.2466826 0.2830292 :EIG00031: 0.2856310 0.3034919 0.3034919 0.3386236 0.3386236 :EIG00036: 0.3439144 0.3945554 0.4134846 0.4134846 0.4139950 :EIG00041: 0.4139950 0.4919248 0.5300287 0.5305303 0.5573992 :EIG00046: 0.5573992 0.5723954 0.6797950 0.7547138 0.7547138 :EIG00051: 0.7580266 0.7830594 0.8340900 0.8354920 0.8365022 :EIG00056: 0.8476017 0.8476017 0.8566527 0.8566527 0.8584271 :EIG00061: 0.8619220 0.8664022 0.8664022 0.8737456 0.8822499 :EIG00066: 0.8822499 0.8996821 0.9359626 0.9628199 0.9928962 :EIG00071: 1.0101592 1.0599786 1.0796821 1.0869618 1.0869618 :EIG00076: 1.1075295 1.1075295 1.1827551 1.2506339 1.2506339 :EIG00081: 1.2673423 1.3575522 1.4377972 1.4616384 1.4616384 :EIG00086: 1.5270608 1.5308270 1.5705681 1.5767733 1.5767733 :EIG00091: 1.6784091 1.6784091 1.6931388 1.7608977 1.8689641 :EIG00096: 1.9086445 1.9086445 1.9480040 1.9673636 1.9673636 :EIG00101: 1.9685242 1.9909107 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421631 2.00000000 :BAN00039: 39 0.378829 0.441285 2.00000000 :BAN00040: 40 0.401001 0.443130 2.00000000 :BAN00041: 41 0.413503 0.460298 2.00000000 :BAN00042: 42 0.442385 0.496361 2.00000000 :BAN00043: 43 0.452383 0.530031 2.00000000 :BAN00044: 44 0.460533 0.547857 1.98178799 :BAN00045: 45 0.496391 0.558897 1.93242448 :BAN00046: 46 0.498323 0.558897 1.90571835 :BAN00047: 47 0.516162 0.658456 0.09580164 :BAN00048: 48 0.519669 0.681869 0.08426753 :BAN00049: 49 0.595402 0.754714 0.00000000 :BAN00050: 50 0.595859 0.754714 0.00000000 :BAN00051: 51 0.744165 0.834951 0.00000000 :BAN00052: 52 0.783059 0.836159 0.00000000 :BAN00053: 53 0.821838 0.841556 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902269 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824080 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880862 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209132 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366180 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000002 :SUM : SUM OF EIGENVALUES = -81.847393868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242027253 Ry :2S 001: 2S -59.165510207 Ry :2PP001: 2P* -50.867814202 Ry :2P 001: 2P -49.950383336 Ry :3S 001: 3S -5.834053824 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.192 0.000 0.000 -585.192 :1S 002: 1S -860.074175375 Ry :2S 002: 2S -108.206382807 Ry :2PP002: 2P* -96.562964506 Ry :2P 002: 2P -93.875676620 Ry :3S 002: 3S -12.963198127 Ry :3PP002: 3P* -9.052154634 Ry :3P 002: 3P -8.683102783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545807734 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.564 0.000 0.000 -763.564 :1S 004: 1S -2844.676142574 Ry :2S 004: 2S -451.660311671 Ry :2PP004: 2P* -425.874619812 Ry :2P 004: 2P -395.509266971 Ry :3S 004: 3S -95.665109214 Ry :3PP004: 3P* -84.799152527 Ry :3P 004: 3P -78.880663822 Ry :3DD004: 3D* -59.858834364 Ry :3D 004: 3D -58.592674630 Ry :4S 004: 4S -18.370965921 Ry :4PP004: 4P* -14.374155611 Ry :4P 004: 4P -13.116391847 Ry :4DD004: 4D* -6.567971390 Ry :4D 004: 4D -6.349855901 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841805 0.000000 14883.136493 14888.978297 :RTO002: 2 39.263094 0.000000 34991.573044 35030.836138 :RTO003: 3 15.200802 0.000000 304.050004 319.250806 :RTO004: 4 321.196069 0.000000 350518.818187 350840.014256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213613 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231664 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001462 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0010167 for atom 1 spin 1) 0.0002968 :BIG check (qbig,qrms,qtot) 0.339D-03 0.363D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10916 DISTAN 0.462D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.286D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.9963 Expected 0.0274 Next 0.0263 All 0.9982 :INFO : Bounds 0.586D-01 0.200D+00 0.381D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.996 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.586D-01 0.263D-01 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.120D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.342D-03 |PRATT|= 0.613D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.877 0.000 0.000 154.877 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.392 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.877 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.877000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.392000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55294E+00 :EFG001: EFG = 0.87139 *10**21 V / m**2 V20 TOT/SRF= 0.75465 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43570 0.00000 0.00000 -0.43570 0.00000 0.00000 0.00000 -0.43570 0.00000 0.00000 -0.43570 0.00000 0.00000 0.00000 0.87139 0.00000 0.00000 0.87139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94057 *10**21 V / m**2 V20 TOT/SRF= -1.68059 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97029 0.00000 0.00000 0.97029 0.00000 0.00000 0.00000 0.97029 0.00000 0.00000 0.97029 0.00000 0.00000 0.00000 -1.94057 0.00000 0.00000 -1.94057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07777 *10**21 V / m**2 V20 TOT/SRF= 0.93337 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53888 0.00000 0.00000 -0.53888 0.00000 0.00000 0.00000 -0.53888 0.00000 0.00000 -0.53888 0.00000 0.00000 0.00000 1.07777 0.00000 0.00000 1.07777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89446E-01 :EFG004: EFG = 3.36210 *10**21 V / m**2 V20 TOT/SRF= 2.91166 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68105 0.00000 0.00000 -1.68105 0.00000 0.00000 0.00000 -1.68105 0.00000 0.00000 -1.68105 0.00000 0.00000 0.00000 3.36210 0.00000 0.00000 3.36210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.215 0.000 0.000 740.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.904 0.000 0.000 884.904 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653708E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653708E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216391E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216391E-02 :DEN : DENSITY INTEGRALS = -19163.368981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28821 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04885 -0.28821 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451506 -3.3451506 -3.3410468 -3.3410468 -3.3353565 :EIG00006: -3.3344846 -1.9700002 -1.9697581 -1.9691758 -1.9691758 :EIG00011: -1.9691189 -1.9691189 -1.9690136 -1.9689937 -1.9681369 :EIG00016: -1.9680915 -1.7318570 -1.7151845 -0.7947568 -0.6966949 :EIG00021: -0.5456758 -0.5456758 -0.5191309 -0.5106120 -0.5106120 :EIG00026: -0.4260615 -0.2542928 -0.1731269 0.2466837 0.2830287 :EIG00031: 0.2856334 0.3034938 0.3034938 0.3386259 0.3386259 :EIG00036: 0.3439142 0.3945572 0.4134870 0.4134870 0.4139955 :EIG00041: 0.4139955 0.4919314 0.5300336 0.5305364 0.5574027 :EIG00046: 0.5574027 0.5724013 0.6797956 0.7547185 0.7547185 :EIG00051: 0.7580296 0.7830616 0.8340925 0.8354928 0.8365009 :EIG00056: 0.8476045 0.8476045 0.8566549 0.8566549 0.8584298 :EIG00061: 0.8619233 0.8664044 0.8664044 0.8737479 0.8822528 :EIG00066: 0.8822528 0.8996847 0.9359645 0.9628217 0.9928978 :EIG00071: 1.0101617 1.0599783 1.0796832 1.0869608 1.0869608 :EIG00076: 1.1075296 1.1075296 1.1827557 1.2506346 1.2506346 :EIG00081: 1.2673437 1.3575508 1.4377969 1.4616377 1.4616377 :EIG00086: 1.5270603 1.5308276 1.5705658 1.5767716 1.5767716 :EIG00091: 1.6784104 1.6784104 1.6931339 1.7608985 1.8689626 :EIG00096: 1.9086430 1.9086430 1.9480058 1.9673638 1.9673638 :EIG00101: 1.9685239 1.9909113 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370284 0.421629 2.00000000 :BAN00039: 39 0.378830 0.441289 2.00000000 :BAN00040: 40 0.401003 0.443132 2.00000000 :BAN00041: 41 0.413506 0.460302 2.00000000 :BAN00042: 42 0.442387 0.496368 2.00000000 :BAN00043: 43 0.452385 0.530036 2.00000000 :BAN00044: 44 0.460534 0.547863 1.98178485 :BAN00045: 45 0.496395 0.558900 1.93242375 :BAN00046: 46 0.498328 0.558900 1.90571408 :BAN00047: 47 0.516165 0.658460 0.09580338 :BAN00048: 48 0.519674 0.681870 0.08427394 :BAN00049: 49 0.595408 0.754718 0.00000000 :BAN00050: 50 0.595865 0.754718 0.00000000 :BAN00051: 51 0.744169 0.834954 0.00000000 :BAN00052: 52 0.783062 0.836161 0.00000000 :BAN00053: 53 0.821840 0.841558 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1286 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.903168 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.881185 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421362 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3732 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209099 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499014 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366408 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847085440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242008995 Ry :2S 001: 2S -59.165489313 Ry :2PP001: 2P* -50.867793434 Ry :2P 001: 2P -49.950362561 Ry :3S 001: 3S -5.834043070 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.256 0.000 0.000 -585.256 :1S 002: 1S -860.074169754 Ry :2S 002: 2S -108.206378139 Ry :2PP002: 2P* -96.562959722 Ry :2P 002: 2P -93.875671852 Ry :3S 002: 3S -12.963193844 Ry :3PP002: 3P* -9.052150373 Ry :3P 002: 3P -8.683098534 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545804987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.510 0.000 0.000 -763.510 :1S 004: 1S -2844.676141468 Ry :2S 004: 2S -451.660310219 Ry :2PP004: 2P* -425.874618438 Ry :2P 004: 2P -395.509265569 Ry :3S 004: 3S -95.665107112 Ry :3PP004: 3P* -84.799150457 Ry :3P 004: 3P -78.880661721 Ry :3DD004: 3D* -59.858832349 Ry :3D 004: 3D -58.592672604 Ry :4S 004: 4S -18.370963346 Ry :4PP004: 4P* -14.374153036 Ry :4P 004: 4P -13.116389265 Ry :4DD004: 4D* -6.567968815 Ry :4D 004: 4D -6.349853325 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841860 0.000000 14883.136358 14888.978218 :RTO002: 2 39.263029 0.000000 34991.573210 35030.836239 :RTO003: 3 15.200800 0.000000 304.050004 319.250804 :RTO004: 4 321.196044 0.000000 350518.818011 350840.014055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233265 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213621 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001393 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0009179 for atom 1 spin 1) 0.0002701 :BIG check (qbig,qrms,qtot) 0.306D-03 0.328D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10901 DISTAN 0.436D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.499D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.265D+01 :INFO : Block 5 0.312D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9213 Expected 0.0263 Next 0.0299 All 0.9013 :INFO : Bounds 0.650D-01 0.200D+00 0.334D+01 0.650D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 0.921 PRED 0.026 NEXT 0.030 :INFO : DMIXM and Projections 0.650D-01 0.299D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.129D-03 ANGLE= 142.3 DEGREES :DIRB : |BROYD|= 0.574D-03 |PRATT|= 0.614D-03 ANGLE= 144.4 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437747 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.959 0.000 0.000 154.959 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.959 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.959000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55296E+00 :EFG001: EFG = 0.87347 *10**21 V / m**2 V20 TOT/SRF= 0.75645 -0.03411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43674 0.00000 0.00000 -0.43674 0.00000 0.00000 0.00000 -0.43674 0.00000 0.00000 -0.43674 0.00000 0.00000 0.00000 0.87347 0.00000 0.00000 0.87347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94363 *10**21 V / m**2 V20 TOT/SRF= -1.68323 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 -1.94363 0.00000 0.00000 -1.94363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07756 *10**21 V / m**2 V20 TOT/SRF= 0.93320 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53878 0.00000 0.00000 -0.53878 0.00000 0.00000 0.00000 -0.53878 0.00000 0.00000 -0.53878 0.00000 0.00000 0.00000 1.07756 0.00000 0.00000 1.07756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89442E-01 :EFG004: EFG = 3.35982 *10**21 V / m**2 V20 TOT/SRF= 2.90969 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.67991 0.00000 0.00000 -1.67991 0.00000 0.00000 0.00000 -1.67991 0.00000 0.00000 -1.67991 0.00000 0.00000 0.00000 3.35982 0.00000 0.00000 3.35982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.084 0.000 0.000 740.084 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.950 0.000 0.000 884.950 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653686E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216390E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216390E-02 :DEN : DENSITY INTEGRALS = -19163.367049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28819 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04883 -0.28819 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451616 -3.3451616 -3.3410579 -3.3410579 -3.3353736 :EIG00006: -3.3345018 -1.9700086 -1.9697665 -1.9691829 -1.9691829 :EIG00011: -1.9691260 -1.9691260 -1.9690219 -1.9690020 -1.9681436 :EIG00016: -1.9680982 -1.7318619 -1.7151894 -0.7947612 -0.6966999 :EIG00021: -0.5456811 -0.5456811 -0.5191340 -0.5106174 -0.5106174 :EIG00026: -0.4260646 -0.2542886 -0.1731266 0.2466812 0.2830299 :EIG00031: 0.2856281 0.3034894 0.3034894 0.3386228 0.3386228 :EIG00036: 0.3439153 0.3945571 0.4134820 0.4134820 0.4139952 :EIG00041: 0.4139952 0.4919220 0.5300288 0.5305276 0.5573985 :EIG00046: 0.5573985 0.5723949 0.6797944 0.7547114 0.7547114 :EIG00051: 0.7580242 0.7830571 0.8340872 0.8354923 0.8365023 :EIG00056: 0.8475988 0.8475988 0.8566503 0.8566503 0.8584243 :EIG00061: 0.8619203 0.8663998 0.8663998 0.8737431 0.8822469 :EIG00066: 0.8822469 0.8996793 0.9359607 0.9628179 0.9928944 :EIG00071: 1.0101564 1.0599787 1.0796807 1.0869622 1.0869622 :EIG00076: 1.1075285 1.1075285 1.1827538 1.2506330 1.2506330 :EIG00081: 1.2673408 1.3575527 1.4377974 1.4616384 1.4616384 :EIG00086: 1.5270615 1.5308259 1.5705692 1.5767744 1.5767744 :EIG00091: 1.6784074 1.6784074 1.6931417 1.7608971 1.8689646 :EIG00096: 1.9086451 1.9086451 1.9480022 1.9673630 1.9673630 :EIG00101: 1.9685238 1.9909098 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421633 2.00000000 :BAN00039: 39 0.378830 0.441283 2.00000000 :BAN00040: 40 0.400999 0.443130 2.00000000 :BAN00041: 41 0.413501 0.460298 2.00000000 :BAN00042: 42 0.442385 0.496358 2.00000000 :BAN00043: 43 0.452382 0.530031 2.00000000 :BAN00044: 44 0.460533 0.547855 1.98179085 :BAN00045: 45 0.496390 0.558896 1.93242374 :BAN00046: 46 0.498321 0.558896 1.90572199 :BAN00047: 47 0.516162 0.658454 0.09580003 :BAN00048: 48 0.519668 0.681868 0.08426339 :BAN00049: 49 0.595401 0.754711 0.00000000 :BAN00050: 50 0.595858 0.754711 0.00000000 :BAN00051: 51 0.744162 0.834949 0.00000000 :BAN00052: 52 0.783057 0.836156 0.00000000 :BAN00053: 53 0.821835 0.841553 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2006 0.0260 2.1174 4.3040 0.0000 1.3119 1.2910 1.1575 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3961 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.901147 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.880722 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421362 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209146 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499012 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366021 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.847596011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242036234 Ry :2S 001: 2S -59.165520809 Ry :2PP001: 2P* -50.867824730 Ry :2P 001: 2P -49.950393868 Ry :3S 001: 3S -5.834057870 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.219 0.000 0.000 -585.219 :1S 002: 1S -860.074179633 Ry :2S 002: 2S -108.206386530 Ry :2PP002: 2P* -96.562968290 Ry :2P 002: 2P -93.875680395 Ry :3S 002: 3S -12.963201775 Ry :3PP002: 3P* -9.052158269 Ry :3P 002: 3P -8.683106415 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545810548 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.559 0.000 0.000 -763.559 :1S 004: 1S -2844.676145275 Ry :2S 004: 2S -451.660314392 Ry :2PP004: 2P* -425.874622532 Ry :2P 004: 2P -395.509269691 Ry :3S 004: 3S -95.665111938 Ry :3PP004: 3P* -84.799155251 Ry :3P 004: 3P -78.880666546 Ry :3DD004: 3D* -59.858837089 Ry :3D 004: 3D -58.592677354 Ry :4S 004: 4S -18.370968621 Ry :4PP004: 4P* -14.374158308 Ry :4P 004: 4P -13.116394541 Ry :4DD004: 4D* -6.567974075 Ry :4D 004: 4D -6.349858585 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841757 0.000000 14883.136548 14888.978305 :RTO002: 2 39.263149 0.000000 34991.572988 35030.836137 :RTO003: 3 15.200803 0.000000 304.050004 319.250807 :RTO004: 4 321.196084 0.000000 350518.818096 350840.014180 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213623 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000123 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0010643 for atom 1 spin 1) 0.0003118 :BIG check (qbig,qrms,qtot) 0.355D-03 0.380D-03 0.312D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10919 DISTAN 0.489D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.348D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.490D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.421D+01 :INFO : Block 5 0.364D+01 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.1427 Expected 0.0299 Next 0.0523 All 1.1612 :INFO : Bounds 0.560D-01 0.200D+00 0.191D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.505 RED 1.143 PRED 0.030 NEXT 0.052 :INFO : DMIXM and Projections 0.560D-01 0.523D-01 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.134D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.461D-02 |PRATT|= 0.616D-03 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213639 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.865 0.000 0.000 154.865 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.391 0.000 0.000 121.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.865 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.865000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.391000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85586 *10**21 V / m**2 V20 TOT/SRF= 0.74119 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42793 0.00000 0.00000 -0.42793 0.00000 0.00000 0.00000 -0.42793 0.00000 0.00000 -0.42793 0.00000 0.00000 0.00000 0.85586 0.00000 0.00000 0.85586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.91768 *10**21 V / m**2 V20 TOT/SRF= -1.66076 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95884 0.00000 0.00000 0.95884 0.00000 0.00000 0.00000 0.95884 0.00000 0.00000 0.95884 0.00000 0.00000 0.00000 -1.91768 0.00000 0.00000 -1.91768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93455 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53956 0.00000 0.00000 -0.53956 0.00000 0.00000 0.00000 -0.53956 0.00000 0.00000 -0.53956 0.00000 0.00000 0.00000 1.07913 0.00000 0.00000 1.07913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.37890 *10**21 V / m**2 V20 TOT/SRF= 2.92621 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68945 0.00000 0.00000 -1.68945 0.00000 0.00000 0.00000 -1.68945 0.00000 0.00000 -1.68945 0.00000 0.00000 0.00000 3.37890 0.00000 0.00000 3.37890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.461 0.000 0.000 740.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.790 0.000 0.000 884.790 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653813E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216354E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216354E-02 :DEN : DENSITY INTEGRALS = -19163.382793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83429 v5,v5c,v5x -1.04896 -0.28834 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63479 v5,v5c,v5x 0.33438 0.96916 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450835 -3.3450835 -3.3409789 -3.3409789 -3.3352412 :EIG00006: -3.3343691 -1.9699384 -1.9696963 -1.9691233 -1.9691233 :EIG00011: -1.9690664 -1.9690664 -1.9689524 -1.9689325 -1.9680872 :EIG00016: -1.9680417 -1.7318207 -1.7151482 -0.7947230 -0.6966573 :EIG00021: -0.5456360 -0.5456360 -0.5191065 -0.5105717 -0.5105717 :EIG00026: -0.4260371 -0.2543172 -0.1731259 0.2467029 0.2830208 :EIG00031: 0.2856728 0.3035275 0.3035275 0.3386468 0.3386468 :EIG00036: 0.3439061 0.3945528 0.4135239 0.4135239 0.4139992 :EIG00041: 0.4139992 0.4919942 0.5300592 0.5305946 0.5574297 :EIG00046: 0.5574297 0.5724370 0.6798051 0.7547666 0.7547666 :EIG00051: 0.7580685 0.7830952 0.8341318 0.8354969 0.8364952 :EIG00056: 0.8476464 0.8476464 0.8566894 0.8566894 0.8584708 :EIG00061: 0.8619478 0.8664390 0.8664390 0.8737833 0.8822965 :EIG00066: 0.8822965 0.8997249 0.9359934 0.9628502 0.9929239 :EIG00071: 1.0102013 1.0599772 1.0797013 1.0869535 1.0869535 :EIG00076: 1.1075405 1.1075405 1.1827724 1.2506478 1.2506478 :EIG00081: 1.2673667 1.3575402 1.4377948 1.4616353 1.4616353 :EIG00086: 1.5270530 1.5308418 1.5705456 1.5767541 1.5767541 :EIG00091: 1.6784336 1.6784336 1.6930855 1.7609095 1.8689518 :EIG00096: 1.9086313 1.9086313 1.9480323 1.9673719 1.9673719 :EIG00101: 1.9685276 1.9909245 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370290 0.421597 2.00000000 :BAN00039: 39 0.378833 0.441326 2.00000000 :BAN00040: 40 0.401034 0.443148 2.00000000 :BAN00041: 41 0.413543 0.460322 2.00000000 :BAN00042: 42 0.442399 0.496432 2.00000000 :BAN00043: 43 0.452405 0.530062 2.00000000 :BAN00044: 44 0.460538 0.547915 1.98174260 :BAN00045: 45 0.496424 0.558925 1.93242529 :BAN00046: 46 0.498370 0.558925 1.90565782 :BAN00047: 47 0.516178 0.658494 0.09582783 :BAN00048: 48 0.519714 0.681881 0.08434647 :BAN00049: 49 0.595453 0.754767 0.00000000 :BAN00050: 50 0.595910 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834991 0.00000000 :BAN00052: 52 0.783095 0.836202 0.00000000 :BAN00053: 53 0.821878 0.841597 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2000 0.0260 2.1174 4.3041 0.0000 1.3116 1.2911 1.1575 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1282 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.918814 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.884219 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208795 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499022 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369000 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843500854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7536518654 = 26.2131690935 sum_i Sigma_oo(i)*n(i)/2= 82.1284287283 *n/2= 82.0776884062 :EORB -0.635621703492 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241827999 Ry :2S 001: 2S -59.165279963 Ry :2PP001: 2P* -50.867585379 Ry :2P 001: 2P -49.950154436 Ry :3S 001: 3S -5.833948131 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.112 0.000 0.000 -585.112 :1S 002: 1S -860.074099526 Ry :2S 002: 2S -108.206317560 Ry :2PP002: 2P* -96.562898020 Ry :2P 002: 2P -93.875610305 Ry :3S 002: 3S -12.963135474 Ry :3PP002: 3P* -9.052092225 Ry :3P 002: 3P -8.683040469 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545764949 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.372 0.000 0.000 -763.372 :1S 004: 1S -2844.676106307 Ry :2S 004: 2S -451.660273702 Ry :2PP004: 2P* -425.874582195 Ry :2P 004: 2P -395.509229229 Ry :3S 004: 3S -95.665068420 Ry :3PP004: 3P* -84.799111870 Ry :3P 004: 3P -78.880623037 Ry :3DD004: 3D* -59.858793939 Ry :3D 004: 3D -58.592634159 Ry :4S 004: 4S -18.370923669 Ry :4PP004: 4P* -14.374113421 Ry :4P 004: 4P -13.116349697 Ry :4DD004: 4D* -6.567929438 Ry :4D 004: 4D -6.349813971 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842591 0.000000 14883.135116 14888.977706 :RTO002: 2 39.262150 0.000000 34991.574434 35030.836584 :RTO003: 3 15.200783 0.000000 304.050001 319.250784 :RTO004: 4 321.195768 0.000000 350518.818213 350840.013981 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233426 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213639 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0000802 for atom 1 spin 1) 0.0000273 :BIG check (qbig,qrms,qtot) 0.267D-04 0.290D-04 0.273D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10815 DISTAN 0.170D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.301D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.144D+01 :INFO : Block 4 0.371D+01 :INFO : Block 5 0.290D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.2539 Expected 0.0523 Next 0.6932 All 0.1075 :INFO : Bounds 0.112D+00 0.200D+00 0.144D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.895 RED 0.254 PRED 0.052 NEXT 0.693 :INFO : DMIXM and Projections 0.112D+00 0.693D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.809D-04 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.132D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213625 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.349 0.000 0.000 155.349 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.418 0.000 0.000 121.418 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.349 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.418 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.418000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85675 *10**21 V / m**2 V20 TOT/SRF= 0.74196 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42837 0.00000 0.00000 -0.42837 0.00000 0.00000 0.00000 -0.42837 0.00000 0.00000 -0.42837 0.00000 0.00000 0.00000 0.85675 0.00000 0.00000 0.85675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.91842 *10**21 V / m**2 V20 TOT/SRF= -1.66140 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95921 0.00000 0.00000 0.95921 0.00000 0.00000 0.00000 0.95921 0.00000 0.00000 0.95921 0.00000 0.00000 0.00000 -1.91842 0.00000 0.00000 -1.91842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07906 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07906 0.00000 0.00000 1.07906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.37850 *10**21 V / m**2 V20 TOT/SRF= 2.92587 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68925 0.00000 0.00000 -1.68925 0.00000 0.00000 0.00000 -1.68925 0.00000 0.00000 -1.68925 0.00000 0.00000 0.00000 3.37850 0.00000 0.00000 3.37850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.344 0.000 0.000 740.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.721 0.000 0.000 884.721 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216336E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216336E-02 :DEN : DENSITY INTEGRALS = -19163.382384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83429 v5,v5c,v5x -1.04897 -0.28834 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450969 -3.3450969 -3.3409924 -3.3409924 -3.3352569 :EIG00006: -3.3343849 -1.9699433 -1.9697012 -1.9691278 -1.9691278 :EIG00011: -1.9690709 -1.9690709 -1.9689573 -1.9689374 -1.9680915 :EIG00016: -1.9680461 -1.7318169 -1.7151445 -0.7947186 -0.6966526 :EIG00021: -0.5456324 -0.5456324 -0.5191026 -0.5105683 -0.5105683 :EIG00026: -0.4260333 -0.2543173 -0.1731273 0.2467050 0.2830184 :EIG00031: 0.2856769 0.3035318 0.3035318 0.3386415 0.3386415 :EIG00036: 0.3439044 0.3945447 0.4135269 0.4135269 0.4139950 :EIG00041: 0.4139950 0.4919836 0.5300487 0.5305858 0.5574217 :EIG00046: 0.5574217 0.5724258 0.6798052 0.7547607 0.7547607 :EIG00051: 0.7580681 0.7830973 0.8341365 0.8354933 0.8364968 :EIG00056: 0.8476504 0.8476504 0.8566933 0.8566933 0.8584745 :EIG00061: 0.8619512 0.8664431 0.8664431 0.8737873 0.8823005 :EIG00066: 0.8823005 0.8997277 0.9359960 0.9628531 0.9929258 :EIG00071: 1.0102046 1.0599771 1.0797029 1.0869552 1.0869552 :EIG00076: 1.1075432 1.1075432 1.1827744 1.2506488 1.2506488 :EIG00081: 1.2673678 1.3575415 1.4377944 1.4616369 1.4616369 :EIG00086: 1.5270509 1.5308442 1.5705457 1.5767546 1.5767546 :EIG00091: 1.6784354 1.6784354 1.6930865 1.7609096 1.8689535 :EIG00096: 1.9086324 1.9086324 1.9480333 1.9673729 1.9673729 :EIG00101: 1.9685299 1.9909266 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370287 0.421596 2.00000000 :BAN00039: 39 0.378828 0.441317 2.00000000 :BAN00040: 40 0.401038 0.443140 2.00000000 :BAN00041: 41 0.413546 0.460313 2.00000000 :BAN00042: 42 0.442392 0.496421 2.00000000 :BAN00043: 43 0.452402 0.530051 2.00000000 :BAN00044: 44 0.460537 0.547907 1.98174139 :BAN00045: 45 0.496414 0.558917 1.93242679 :BAN00046: 46 0.498360 0.558917 1.90565423 :BAN00047: 47 0.516171 0.658489 0.09582201 :BAN00048: 48 0.519704 0.681880 0.08433572 :BAN00049: 49 0.595443 0.754761 0.00000000 :BAN00050: 50 0.595899 0.754761 0.00000000 :BAN00051: 51 0.744213 0.834995 0.00000000 :BAN00052: 52 0.783097 0.836206 0.00000000 :BAN00053: 53 0.821881 0.841602 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3113 1.2900 1.1573 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.871038 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914626 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208607 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499004 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369360 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843468551 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241847912 Ry :2S 001: 2S -59.165301752 Ry :2PP001: 2P* -50.867607073 Ry :2P 001: 2P -49.950176136 Ry :3S 001: 3S -5.833963116 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.050 0.000 0.000 -585.050 :1S 002: 1S -860.074105394 Ry :2S 002: 2S -108.206322883 Ry :2PP002: 2P* -96.562903413 Ry :2P 002: 2P -93.875615688 Ry :3S 002: 3S -12.963140315 Ry :3PP002: 3P* -9.052097042 Ry :3P 002: 3P -8.683045272 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545760536 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.320 0.000 0.000 -763.320 :1S 004: 1S -2844.676098944 Ry :2S 004: 2S -451.660266835 Ry :2PP004: 2P* -425.874575219 Ry :2P 004: 2P -395.509222292 Ry :3S 004: 3S -95.665062527 Ry :3PP004: 3P* -84.799105928 Ry :3P 004: 3P -78.880617147 Ry :3DD004: 3D* -59.858787912 Ry :3D 004: 3D -58.592628150 Ry :4S 004: 4S -18.370918933 Ry :4PP004: 4P* -14.374108720 Ry :4P 004: 4P -13.116345052 Ry :4DD004: 4D* -6.567924886 Ry :4D 004: 4D -6.349809436 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842453 0.000000 14883.135020 14888.977473 :RTO002: 2 39.262431 0.000000 34991.574223 35030.836654 :RTO003: 3 15.200778 0.000000 304.050002 319.250780 :RTO004: 4 321.195907 0.000000 350518.818062 350840.013969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213611 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233444 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213625 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0001961 for atom 1 spin 1) 0.0000594 :BIG check (qbig,qrms,qtot) 0.654D-04 0.700D-04 0.594D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10836 DISTAN 0.268D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.142D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.373D+01 :INFO : Block 5 0.286D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 3.5239 Expected 0.6932 Next 0.1515 All 3.8728 :INFO : Bounds 0.560D-01 0.200D+00 0.660D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.838 RED 3.524 PRED 0.693 NEXT 0.151 :INFO : DMIXM and Projections 0.560D-01 0.151D+00 :DIRP : |BROYD|= 0.469D-04 |PRATT|= 0.628D-04 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.254D-03 ANGLE= 39.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213630 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.294 0.000 0.000 155.294 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.401 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.294 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.401000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85579 *10**21 V / m**2 V20 TOT/SRF= 0.74113 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42789 0.00000 0.00000 -0.42789 0.00000 0.00000 0.00000 -0.42789 0.00000 0.00000 -0.42789 0.00000 0.00000 0.00000 0.85579 0.00000 0.00000 0.85579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.91775 *10**21 V / m**2 V20 TOT/SRF= -1.66082 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95887 0.00000 0.00000 0.95887 0.00000 0.00000 0.00000 0.95887 0.00000 0.00000 0.95887 0.00000 0.00000 0.00000 -1.91775 0.00000 0.00000 -1.91775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07909 *10**21 V / m**2 V20 TOT/SRF= 0.93452 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53954 0.00000 0.00000 -0.53954 0.00000 0.00000 0.00000 -0.53954 0.00000 0.00000 -0.53954 0.00000 0.00000 0.00000 1.07909 0.00000 0.00000 1.07909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.37898 *10**21 V / m**2 V20 TOT/SRF= 2.92628 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68949 0.00000 0.00000 -1.68949 0.00000 0.00000 0.00000 -1.68949 0.00000 0.00000 -1.68949 0.00000 0.00000 0.00000 3.37898 0.00000 0.00000 3.37898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.282 0.000 0.000 740.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.790 0.000 0.000 884.790 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653792E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653792E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216334E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216334E-02 :DEN : DENSITY INTEGRALS = -19163.382746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83429 v5,v5c,v5x -1.04897 -0.28835 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450935 -3.3450935 -3.3409890 -3.3409890 -3.3352502 :EIG00006: -3.3343782 -1.9699403 -1.9696982 -1.9691251 -1.9691251 :EIG00011: -1.9690682 -1.9690682 -1.9689543 -1.9689344 -1.9680888 :EIG00016: -1.9680434 -1.7318174 -1.7151449 -0.7947191 -0.6966532 :EIG00021: -0.5456327 -0.5456327 -0.5191031 -0.5105685 -0.5105685 :EIG00026: -0.4260338 -0.2543169 -0.1731263 0.2467048 0.2830192 :EIG00031: 0.2856765 0.3035313 0.3035313 0.3386435 0.3386435 :EIG00036: 0.3439045 0.3945460 0.4135268 0.4135268 0.4139966 :EIG00041: 0.4139966 0.4919877 0.5300507 0.5305892 0.5574244 :EIG00046: 0.5574244 0.5724281 0.6798054 0.7547631 0.7547631 :EIG00051: 0.7580690 0.7830973 0.8341358 0.8354943 0.8364968 :EIG00056: 0.8476500 0.8476500 0.8566928 0.8566928 0.8584741 :EIG00061: 0.8619508 0.8664425 0.8664425 0.8737867 0.8823001 :EIG00066: 0.8823001 0.8997276 0.9359958 0.9628528 0.9929258 :EIG00071: 1.0102043 1.0599774 1.0797028 1.0869548 1.0869548 :EIG00076: 1.1075428 1.1075428 1.1827745 1.2506488 1.2506488 :EIG00081: 1.2673681 1.3575412 1.4377946 1.4616367 1.4616367 :EIG00086: 1.5270516 1.5308439 1.5705459 1.5767544 1.5767544 :EIG00091: 1.6784354 1.6784354 1.6930863 1.7609098 1.8689533 :EIG00096: 1.9086323 1.9086323 1.9480335 1.9673730 1.9673730 :EIG00101: 1.9685295 1.9909264 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421596 2.00000000 :BAN00039: 39 0.378829 0.441320 2.00000000 :BAN00040: 40 0.401037 0.443143 2.00000000 :BAN00041: 41 0.413545 0.460315 2.00000000 :BAN00042: 42 0.442394 0.496426 2.00000000 :BAN00043: 43 0.452403 0.530053 2.00000000 :BAN00044: 44 0.460537 0.547910 1.98174224 :BAN00045: 45 0.496416 0.558920 1.93242918 :BAN00046: 46 0.498363 0.558920 1.90565848 :BAN00047: 47 0.516173 0.658491 0.09582726 :BAN00048: 48 0.519707 0.681881 0.08434284 :BAN00049: 49 0.595446 0.754763 0.00000000 :BAN00050: 50 0.595902 0.754763 0.00000000 :BAN00051: 51 0.744215 0.834994 0.00000000 :BAN00052: 52 0.783097 0.836206 0.00000000 :BAN00053: 53 0.821881 0.841601 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3113 1.2900 1.1574 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.872191 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824098 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914755 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208591 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499007 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369402 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843321076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241840270 Ry :2S 001: 2S -59.165293247 Ry :2PP001: 2P* -50.867598606 Ry :2P 001: 2P -49.950167667 Ry :3S 001: 3S -5.833958235 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.006 0.000 0.000 -585.006 :1S 002: 1S -860.074102210 Ry :2S 002: 2S -108.206319886 Ry :2PP002: 2P* -96.562900395 Ry :2P 002: 2P -93.875612673 Ry :3S 002: 3S -12.963137387 Ry :3PP002: 3P* -9.052094123 Ry :3P 002: 3P -8.683042355 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545761361 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.382 0.000 0.000 -763.382 :1S 004: 1S -2844.676099669 Ry :2S 004: 2S -451.660267582 Ry :2PP004: 2P* -425.874575958 Ry :2P 004: 2P -395.509223033 Ry :3S 004: 3S -95.665063334 Ry :3PP004: 3P* -84.799106732 Ry :3P 004: 3P -78.880617952 Ry :3DD004: 3D* -59.858788711 Ry :3D 004: 3D -58.592628949 Ry :4S 004: 4S -18.370919671 Ry :4PP004: 4P* -14.374109451 Ry :4P 004: 4P -13.116345775 Ry :4DD004: 4D* -6.567925586 Ry :4D 004: 4D -6.349810133 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842466 0.000000 14883.135080 14888.977546 :RTO002: 2 39.262384 0.000000 34991.574255 35030.836639 :RTO003: 3 15.200779 0.000000 304.050002 319.250781 :RTO004: 4 321.195934 0.000000 350518.818316 350840.014250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233375 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213631 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213630 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000063 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0001625 for atom 1 spin 1) 0.0000511 :BIG check (qbig,qrms,qtot) 0.542D-04 0.583D-04 0.511D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10833 DISTAN 0.268D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.134D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.150D+01 :INFO : Block 4 0.372D+01 :INFO : Block 5 0.283D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9692 Expected 0.1515 Next 0.1557 All 0.9430 :INFO : Bounds 0.594D-01 0.200D+00 0.642D+00 0.594D-01 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 0.969 PRED 0.151 NEXT 0.156 :INFO : DMIXM and Projections 0.594D-01 0.156D+00 :DIRP : |BROYD|= 0.621D-04 |PRATT|= 0.654D-04 ANGLE= 111.9 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.253D-03 ANGLE= 130.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233491 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213622 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.276 0.000 0.000 155.276 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.408 0.000 0.000 121.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.276 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.276000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.408000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85716 *10**21 V / m**2 V20 TOT/SRF= 0.74232 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42858 0.00000 0.00000 -0.42858 0.00000 0.00000 0.00000 -0.42858 0.00000 0.00000 -0.42858 0.00000 0.00000 0.00000 0.85716 0.00000 0.00000 0.85716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.91755 *10**21 V / m**2 V20 TOT/SRF= -1.66065 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95877 0.00000 0.00000 0.95877 0.00000 0.00000 0.00000 0.95877 0.00000 0.00000 0.95877 0.00000 0.00000 0.00000 -1.91755 0.00000 0.00000 -1.91755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07915 *10**21 V / m**2 V20 TOT/SRF= 0.93457 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 1.07915 0.00000 0.00000 1.07915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.37917 *10**21 V / m**2 V20 TOT/SRF= 2.92644 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68958 0.00000 0.00000 -1.68958 0.00000 0.00000 0.00000 -1.68958 0.00000 0.00000 -1.68958 0.00000 0.00000 0.00000 3.37917 0.00000 0.00000 3.37917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.504 0.000 0.000 740.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.594 0.000 0.000 884.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979284E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979284E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590070E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590070E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653812E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653812E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216341E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216341E-02 :DEN : DENSITY INTEGRALS = -19163.382999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83429 v5,v5c,v5x -1.04897 -0.28835 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450923 -3.3450923 -3.3409877 -3.3409877 -3.3352546 :EIG00006: -3.3343826 -1.9699422 -1.9697001 -1.9691272 -1.9691272 :EIG00011: -1.9690703 -1.9690703 -1.9689562 -1.9689363 -1.9680910 :EIG00016: -1.9680456 -1.7318144 -1.7151420 -0.7947165 -0.6966503 :EIG00021: -0.5456299 -0.5456299 -0.5191008 -0.5105657 -0.5105657 :EIG00026: -0.4260315 -0.2543195 -0.1731282 0.2467063 0.2830174 :EIG00031: 0.2856793 0.3035338 0.3035338 0.3386418 0.3386418 :EIG00036: 0.3439045 0.3945457 0.4135290 0.4135290 0.4139943 :EIG00041: 0.4139943 0.4919851 0.5300517 0.5305876 0.5574222 :EIG00046: 0.5574222 0.5724292 0.6798058 0.7547624 0.7547624 :EIG00051: 0.7580701 0.7830994 0.8341393 0.8354937 0.8364962 :EIG00056: 0.8476534 0.8476534 0.8566958 0.8566958 0.8584774 :EIG00061: 0.8619529 0.8664457 0.8664457 0.8737899 0.8823036 :EIG00066: 0.8823036 0.8997301 0.9359980 0.9628551 0.9929275 :EIG00071: 1.0102071 1.0599770 1.0797040 1.0869551 1.0869551 :EIG00076: 1.1075439 1.1075439 1.1827751 1.2506496 1.2506496 :EIG00081: 1.2673690 1.3575410 1.4377942 1.4616369 1.4616369 :EIG00086: 1.5270504 1.5308452 1.5705442 1.5767537 1.5767537 :EIG00091: 1.6784368 1.6784368 1.6930832 1.7609104 1.8689527 :EIG00096: 1.9086318 1.9086318 1.9480349 1.9673732 1.9673732 :EIG00101: 1.9685303 1.9909276 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421594 2.00000000 :BAN00039: 39 0.378827 0.441318 2.00000000 :BAN00040: 40 0.401040 0.443140 2.00000000 :BAN00041: 41 0.413548 0.460314 2.00000000 :BAN00042: 42 0.442392 0.496423 2.00000000 :BAN00043: 43 0.452403 0.530054 2.00000000 :BAN00044: 44 0.460537 0.547909 1.98174236 :BAN00045: 45 0.496416 0.558917 1.93243101 :BAN00046: 46 0.498362 0.558917 1.90565909 :BAN00047: 47 0.516173 0.658491 0.09582286 :BAN00048: 48 0.519706 0.681881 0.08433730 :BAN00049: 49 0.595445 0.754762 0.00000000 :BAN00050: 50 0.595902 0.754762 0.00000000 :BAN00051: 51 0.744215 0.834997 0.00000000 :BAN00052: 52 0.783099 0.836209 0.00000000 :BAN00053: 53 0.821883 0.841604 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3113 1.2900 1.1573 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.870262 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914803 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208591 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499003 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369518 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843331112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241840024 Ry :2S 001: 2S -59.165292681 Ry :2PP001: 2P* -50.867598055 Ry :2P 001: 2P -49.950167115 Ry :3S 001: 3S -5.833958734 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.135 0.000 0.000 -585.135 :1S 002: 1S -860.074103817 Ry :2S 002: 2S -108.206321942 Ry :2PP002: 2P* -96.562902396 Ry :2P 002: 2P -93.875614681 Ry :3S 002: 3S -12.963139442 Ry :3PP002: 3P* -9.052096176 Ry :3P 002: 3P -8.683044407 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757835 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.196 0.000 0.000 -763.196 :1S 004: 1S -2844.676097282 Ry :2S 004: 2S -451.660264820 Ry :2PP004: 2P* -425.874573287 Ry :2P 004: 2P -395.509220331 Ry :3S 004: 3S -95.665059844 Ry :3PP004: 3P* -84.799103277 Ry :3P 004: 3P -78.880614467 Ry :3DD004: 3D* -59.858785317 Ry :3D 004: 3D -58.592625544 Ry :4S 004: 4S -18.370915897 Ry :4PP004: 4P* -14.374105692 Ry :4P 004: 4P -13.116342026 Ry :4DD004: 4D* -6.567921889 Ry :4D 004: 4D -6.349806442 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842485 0.000000 14883.134744 14888.977228 :RTO002: 2 39.262424 0.000000 34991.574329 35030.836752 :RTO003: 3 15.200777 0.000000 304.050002 319.250779 :RTO004: 4 321.195859 0.000000 350518.817504 350840.013362 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471258 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233391 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233491 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213622 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000040 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0001519 for atom 1 spin 1) 0.0000476 :BIG check (qbig,qrms,qtot) 0.506D-04 0.544D-04 0.476D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10828 DISTAN 0.273D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.138D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.153D+01 :INFO : Block 4 0.378D+01 :INFO : Block 5 0.279D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0277 Expected 0.1557 Next 0.1472 All 1.0353 :INFO : Bounds 0.573D-01 0.200D+00 0.679D+00 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 1.028 PRED 0.156 NEXT 0.147 :INFO : DMIXM and Projections 0.573D-01 0.147D+00 :DIRP : |BROYD|= 0.690D-04 |PRATT|= 0.633D-04 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.253D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213638 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965077 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.369 0.000 0.000 155.369 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.369 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.369000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85533 *10**21 V / m**2 V20 TOT/SRF= 0.74074 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42766 0.00000 0.00000 -0.42766 0.00000 0.00000 0.00000 -0.42766 0.00000 0.00000 -0.42766 0.00000 0.00000 0.00000 0.85533 0.00000 0.00000 0.85533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.91725 *10**21 V / m**2 V20 TOT/SRF= -1.66039 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95862 0.00000 0.00000 0.95862 0.00000 0.00000 0.00000 0.95862 0.00000 0.00000 0.95862 0.00000 0.00000 0.00000 -1.91725 0.00000 0.00000 -1.91725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07912 *10**21 V / m**2 V20 TOT/SRF= 0.93455 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53956 0.00000 0.00000 -0.53956 0.00000 0.00000 0.00000 -0.53956 0.00000 0.00000 -0.53956 0.00000 0.00000 0.00000 1.07912 0.00000 0.00000 1.07912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89485E-01 :EFG004: EFG = 3.37947 *10**21 V / m**2 V20 TOT/SRF= 2.92671 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68974 0.00000 0.00000 -1.68974 0.00000 0.00000 0.00000 -1.68974 0.00000 0.00000 -1.68974 0.00000 0.00000 0.00000 3.37947 0.00000 0.00000 3.37947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.348 0.000 0.000 740.348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.737 0.000 0.000 884.737 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216333E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216333E-02 :DEN : DENSITY INTEGRALS = -19163.383195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83429 v5,v5c,v5x -1.04897 -0.28836 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450951 -3.3450951 -3.3409905 -3.3409905 -3.3352501 :EIG00006: -3.3343781 -1.9699402 -1.9696980 -1.9691252 -1.9691252 :EIG00011: -1.9690683 -1.9690683 -1.9689542 -1.9689343 -1.9680890 :EIG00016: -1.9680435 -1.7318143 -1.7151419 -0.7947157 -0.6966493 :EIG00021: -0.5456295 -0.5456295 -0.5191008 -0.5105654 -0.5105654 :EIG00026: -0.4260314 -0.2543194 -0.1731279 0.2467064 0.2830174 :EIG00031: 0.2856801 0.3035346 0.3035346 0.3386421 0.3386421 :EIG00036: 0.3439030 0.3945424 0.4135299 0.4135299 0.4139944 :EIG00041: 0.4139944 0.4919866 0.5300479 0.5305888 0.5574225 :EIG00046: 0.5574225 0.5724256 0.6798055 0.7547630 0.7547630 :EIG00051: 0.7580705 0.7830995 0.8341394 0.8354924 0.8364962 :EIG00056: 0.8476535 0.8476535 0.8566958 0.8566958 0.8584774 :EIG00061: 0.8619529 0.8664456 0.8664456 0.8737898 0.8823036 :EIG00066: 0.8823036 0.8997305 0.9359980 0.9628551 0.9929274 :EIG00071: 1.0102074 1.0599767 1.0797041 1.0869546 1.0869546 :EIG00076: 1.1075439 1.1075439 1.1827757 1.2506494 1.2506494 :EIG00081: 1.2673693 1.3575405 1.4377939 1.4616366 1.4616366 :EIG00086: 1.5270496 1.5308452 1.5705439 1.5767531 1.5767531 :EIG00091: 1.6784370 1.6784370 1.6930831 1.7609098 1.8689527 :EIG00096: 1.9086314 1.9086314 1.9480348 1.9673733 1.9673733 :EIG00101: 1.9685300 1.9909274 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370287 0.421593 2.00000000 :BAN00039: 39 0.378827 0.441318 2.00000000 :BAN00040: 40 0.401041 0.443140 2.00000000 :BAN00041: 41 0.413549 0.460312 2.00000000 :BAN00042: 42 0.442391 0.496425 2.00000000 :BAN00043: 43 0.452403 0.530050 2.00000000 :BAN00044: 44 0.460537 0.547910 1.98174021 :BAN00045: 45 0.496414 0.558918 1.93243140 :BAN00046: 46 0.498361 0.558918 1.90565645 :BAN00047: 47 0.516170 0.658491 0.09582790 :BAN00048: 48 0.519705 0.681881 0.08434404 :BAN00049: 49 0.595444 0.754763 0.00000000 :BAN00050: 50 0.595900 0.754763 0.00000000 :BAN00051: 51 0.744215 0.834997 0.00000000 :BAN00052: 52 0.783099 0.836209 0.00000000 :BAN00053: 53 0.821883 0.841604 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3113 1.2901 1.1574 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.872639 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914731 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208597 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499004 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369507 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843288545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241838388 Ry :2S 001: 2S -59.165290467 Ry :2PP001: 2P* -50.867595869 Ry :2P 001: 2P -49.950164927 Ry :3S 001: 3S -5.833958907 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.035 0.000 0.000 -585.035 :1S 002: 1S -860.074101811 Ry :2S 002: 2S -108.206319759 Ry :2PP002: 2P* -96.562900237 Ry :2P 002: 2P -93.875612519 Ry :3S 002: 3S -12.963137319 Ry :3PP002: 3P* -9.052094060 Ry :3P 002: 3P -8.683042295 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757043 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.337 0.000 0.000 -763.337 :1S 004: 1S -2844.676095775 Ry :2S 004: 2S -451.660263708 Ry :2PP004: 2P* -425.874572080 Ry :2P 004: 2P -395.509219156 Ry :3S 004: 3S -95.665059516 Ry :3PP004: 3P* -84.799102911 Ry :3P 004: 3P -78.880614135 Ry :3DD004: 3D* -59.858784884 Ry :3D 004: 3D -58.592625124 Ry :4S 004: 4S -18.370916051 Ry :4PP004: 4P* -14.374105845 Ry :4P 004: 4P -13.116342185 Ry :4DD004: 4D* -6.567922036 Ry :4D 004: 4D -6.349806589 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842502 0.000000 14883.135065 14888.977567 :RTO002: 2 39.262382 0.000000 34991.574274 35030.836656 :RTO003: 3 15.200776 0.000000 304.050001 319.250777 :RTO004: 4 321.195889 0.000000 350518.818330 350840.014219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213590 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213638 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965077 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000261 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0001418 for atom 1 spin 1) 0.0000473 :BIG check (qbig,qrms,qtot) 0.473D-04 0.513D-04 0.473D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10831 DISTAN 0.266D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.129D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.381D+01 :INFO : Block 5 0.274D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.9533 Expected 0.1472 Next 0.1519 All 0.9358 :INFO : Bounds 0.613D-01 0.200D+00 0.658D+00 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.649 RED 0.953 PRED 0.147 NEXT 0.152 :INFO : DMIXM and Projections 0.613D-01 0.152D+00 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.647D-04 ANGLE= 108.4 DEGREES :DIRB : |BROYD|= 0.793D-04 |PRATT|= 0.253D-03 ANGLE= 153.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471019 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213632 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965073 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.313 0.000 0.000 155.313 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.400 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.313 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.400000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85579 *10**21 V / m**2 V20 TOT/SRF= 0.74114 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42790 0.00000 0.00000 -0.42790 0.00000 0.00000 0.00000 -0.42790 0.00000 0.00000 -0.42790 0.00000 0.00000 0.00000 0.85579 0.00000 0.00000 0.85579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.91698 *10**21 V / m**2 V20 TOT/SRF= -1.66015 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95849 0.00000 0.00000 0.95849 0.00000 0.00000 0.00000 0.95849 0.00000 0.00000 0.95849 0.00000 0.00000 0.00000 -1.91698 0.00000 0.00000 -1.91698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93456 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 1.07913 0.00000 0.00000 1.07913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.37948 *10**21 V / m**2 V20 TOT/SRF= 2.92672 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68974 0.00000 0.00000 -1.68974 0.00000 0.00000 0.00000 -1.68974 0.00000 0.00000 -1.68974 0.00000 0.00000 0.00000 3.37948 0.00000 0.00000 3.37948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.325 0.000 0.000 740.325 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.727 0.000 0.000 884.727 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590002E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653798E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653798E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216332E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216332E-02 :DEN : DENSITY INTEGRALS = -19163.383168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83429 v5,v5c,v5x -1.04897 -0.28835 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450941 -3.3450941 -3.3409895 -3.3409895 -3.3352511 :EIG00006: -3.3343791 -1.9699396 -1.9696974 -1.9691246 -1.9691246 :EIG00011: -1.9690677 -1.9690677 -1.9689535 -1.9689336 -1.9680885 :EIG00016: -1.9680431 -1.7318147 -1.7151423 -0.7947164 -0.6966501 :EIG00021: -0.5456300 -0.5456300 -0.5191010 -0.5105658 -0.5105658 :EIG00026: -0.4260317 -0.2543185 -0.1731271 0.2467062 0.2830178 :EIG00031: 0.2856794 0.3035340 0.3035340 0.3386425 0.3386425 :EIG00036: 0.3439037 0.3945438 0.4135292 0.4135292 0.4139951 :EIG00041: 0.4139951 0.4919866 0.5300493 0.5305887 0.5574228 :EIG00046: 0.5574228 0.5724269 0.6798057 0.7547632 0.7547632 :EIG00051: 0.7580704 0.7830993 0.8341389 0.8354933 0.8364966 :EIG00056: 0.8476530 0.8476530 0.8566955 0.8566955 0.8584770 :EIG00061: 0.8619527 0.8664452 0.8664452 0.8737894 0.8823032 :EIG00066: 0.8823032 0.8997301 0.9359978 0.9628549 0.9929274 :EIG00071: 1.0102070 1.0599771 1.0797040 1.0869549 1.0869549 :EIG00076: 1.1075439 1.1075439 1.1827755 1.2506496 1.2506496 :EIG00081: 1.2673692 1.3575410 1.4377943 1.4616369 1.4616369 :EIG00086: 1.5270504 1.5308451 1.5705447 1.5767536 1.5767536 :EIG00091: 1.6784368 1.6784368 1.6930839 1.7609102 1.8689530 :EIG00096: 1.9086319 1.9086319 1.9480348 1.9673734 1.9673734 :EIG00101: 1.9685302 1.9909274 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421594 2.00000000 :BAN00039: 39 0.378827 0.441318 2.00000000 :BAN00040: 40 0.401040 0.443141 2.00000000 :BAN00041: 41 0.413548 0.460313 2.00000000 :BAN00042: 42 0.442392 0.496424 2.00000000 :BAN00043: 43 0.452403 0.530052 2.00000000 :BAN00044: 44 0.460537 0.547910 1.98174130 :BAN00045: 45 0.496415 0.558918 1.93243151 :BAN00046: 46 0.498362 0.558918 1.90565819 :BAN00047: 47 0.516172 0.658491 0.09582671 :BAN00048: 48 0.519706 0.681881 0.08434229 :BAN00049: 49 0.595444 0.754763 0.00000000 :BAN00050: 50 0.595901 0.754763 0.00000000 :BAN00051: 51 0.744215 0.834997 0.00000000 :BAN00052: 52 0.783099 0.836209 0.00000000 :BAN00053: 53 0.821883 0.841604 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3113 1.2901 1.1574 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.871990 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914776 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208592 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499004 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369505 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843273170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241838835 Ry :2S 001: 2S -59.165291103 Ry :2PP001: 2P* -50.867596498 Ry :2P 001: 2P -49.950165556 Ry :3S 001: 3S -5.833958692 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.022 0.000 0.000 -585.022 :1S 002: 1S -860.074101183 Ry :2S 002: 2S -108.206319195 Ry :2PP002: 2P* -96.562899664 Ry :2P 002: 2P -93.875611947 Ry :3S 002: 3S -12.963136766 Ry :3PP002: 3P* -9.052093506 Ry :3P 002: 3P -8.683041740 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757917 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.324 0.000 0.000 -763.324 :1S 004: 1S -2844.676096476 Ry :2S 004: 2S -451.660264356 Ry :2PP004: 2P* -425.874572740 Ry :2P 004: 2P -395.509219812 Ry :3S 004: 3S -95.665060054 Ry :3PP004: 3P* -84.799103454 Ry :3P 004: 3P -78.880614674 Ry :3DD004: 3D* -59.858785437 Ry :3D 004: 3D -58.592625675 Ry :4S 004: 4S -18.370916508 Ry :4PP004: 4P* -14.374106300 Ry :4P 004: 4P -13.116342638 Ry :4DD004: 4D* -6.567922485 Ry :4D 004: 4D -6.349807038 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842496 0.000000 14883.134970 14888.977466 :RTO002: 2 39.262377 0.000000 34991.574278 35030.836655 :RTO003: 3 15.200777 0.000000 304.050001 319.250778 :RTO004: 4 321.195891 0.000000 350518.818125 350840.014016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471285 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213602 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213632 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965073 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000254 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0001466 for atom 1 spin 1) 0.0000480 :BIG check (qbig,qrms,qtot) 0.489D-04 0.529D-04 0.480D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10832 DISTAN 0.268D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.133D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.385D+01 :INFO : Block 5 0.271D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.0174 Expected 0.1519 Next 0.1121 All 1.0249 :INFO : Bounds 0.598D-01 0.200D+00 0.892D+00 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 1.017 PRED 0.152 NEXT 0.112 :INFO : DMIXM and Projections 0.598D-01 0.112D+00 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.626D-04 ANGLE= 112.9 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.253D-03 ANGLE= 152.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213567 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.303 0.000 0.000 155.303 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.403 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.303 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.303000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.403000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.86228 *10**21 V / m**2 V20 TOT/SRF= 0.74676 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43114 0.00000 0.00000 -0.43114 0.00000 0.00000 0.00000 -0.43114 0.00000 0.00000 -0.43114 0.00000 0.00000 0.00000 0.86228 0.00000 0.00000 0.86228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91016 *10**21 V / m**2 V20 TOT/SRF= -1.65424 -0.02168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95508 0.00000 0.00000 0.95508 0.00000 0.00000 0.00000 0.95508 0.00000 0.00000 0.95508 0.00000 0.00000 0.00000 -1.91016 0.00000 0.00000 -1.91016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07932 *10**21 V / m**2 V20 TOT/SRF= 0.93472 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07932 0.00000 0.00000 1.07932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38066 *10**21 V / m**2 V20 TOT/SRF= 2.92773 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69033 0.00000 0.00000 -1.69033 0.00000 0.00000 0.00000 -1.69033 0.00000 0.00000 -1.69033 0.00000 0.00000 0.00000 3.38066 0.00000 0.00000 3.38066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.827 0.000 0.000 739.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.603 0.000 0.000 884.603 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653855E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216329E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216329E-02 :DEN : DENSITY INTEGRALS = -19163.383366 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04896 -0.28832 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63479 v5,v5c,v5x 0.33439 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450804 -3.3450804 -3.3409759 -3.3409759 -3.3352675 :EIG00006: -3.3343955 -1.9699258 -1.9696836 -1.9691133 -1.9691133 :EIG00011: -1.9690564 -1.9690564 -1.9689399 -1.9689200 -1.9680779 :EIG00016: -1.9680325 -1.7318188 -1.7151462 -0.7947232 -0.6966585 :EIG00021: -0.5456345 -0.5456345 -0.5191036 -0.5105701 -0.5105701 :EIG00026: -0.4260345 -0.2543054 -0.1731149 0.2467053 0.2830228 :EIG00031: 0.2856722 0.3035278 0.3035278 0.3386480 0.3386480 :EIG00036: 0.3439131 0.3945621 0.4135228 0.4135228 0.4140047 :EIG00041: 0.4140047 0.4919847 0.5300686 0.5305867 0.5574264 :EIG00046: 0.5574264 0.5724447 0.6798087 0.7547667 0.7547667 :EIG00051: 0.7580702 0.7830994 0.8341338 0.8355068 0.8365026 :EIG00056: 0.8476486 0.8476486 0.8566922 0.8566922 0.8584737 :EIG00061: 0.8619512 0.8664418 0.8664418 0.8737857 0.8822987 :EIG00066: 0.8822987 0.8997266 0.9359962 0.9628527 0.9929280 :EIG00071: 1.0102028 1.0599816 1.0797026 1.0869598 1.0869598 :EIG00076: 1.1075460 1.1075460 1.1827742 1.2506528 1.2506528 :EIG00081: 1.2673699 1.3575474 1.4377986 1.4616409 1.4616409 :EIG00086: 1.5270623 1.5308447 1.5705557 1.5767599 1.5767599 :EIG00091: 1.6784366 1.6784366 1.6930950 1.7609161 1.8689572 :EIG00096: 1.9086385 1.9086385 1.9480369 1.9673762 1.9673762 :EIG00101: 1.9685338 1.9909287 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370294 0.421605 2.00000000 :BAN00039: 39 0.378839 0.441321 2.00000000 :BAN00040: 40 0.401034 0.443145 2.00000000 :BAN00041: 41 0.413541 0.460325 2.00000000 :BAN00042: 42 0.442398 0.496422 2.00000000 :BAN00043: 43 0.452407 0.530071 2.00000000 :BAN00044: 44 0.460541 0.547908 1.98175679 :BAN00045: 45 0.496427 0.558922 1.93243570 :BAN00046: 46 0.498367 0.558922 1.90568421 :BAN00047: 47 0.516187 0.658496 0.09580847 :BAN00048: 48 0.519712 0.681885 0.08431580 :BAN00049: 49 0.595453 0.754767 0.00000000 :BAN00050: 50 0.595910 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834993 0.00000000 :BAN00052: 52 0.783099 0.836204 0.00000000 :BAN00053: 53 0.821881 0.841600 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3113 1.2899 1.1573 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.862325 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.915560 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208504 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499007 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369576 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842914181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241843603 Ry :2S 001: 2S -59.165297369 Ry :2PP001: 2P* -50.867602755 Ry :2P 001: 2P -49.950171813 Ry :3S 001: 3S -5.833955810 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.729 0.000 0.000 -584.729 :1S 002: 1S -860.074087324 Ry :2S 002: 2S -108.206306629 Ry :2PP002: 2P* -96.562886924 Ry :2P 002: 2P -93.875599228 Ry :3S 002: 3S -12.963124575 Ry :3PP002: 3P* -9.052081313 Ry :3P 002: 3P -8.683029549 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545765686 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.157 0.000 0.000 -763.157 :1S 004: 1S -2844.676103564 Ry :2S 004: 2S -451.660270881 Ry :2PP004: 2P* -425.874579410 Ry :2P 004: 2P -395.509226434 Ry :3S 004: 3S -95.665065379 Ry :3PP004: 3P* -84.799108839 Ry :3P 004: 3P -78.880620004 Ry :3DD004: 3D* -59.858790926 Ry :3D 004: 3D -58.592631144 Ry :4S 004: 4S -18.370920959 Ry :4PP004: 4P* -14.374110735 Ry :4P 004: 4P -13.116347045 Ry :4DD004: 4D* -6.567926862 Ry :4D 004: 4D -6.349811406 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842440 0.000000 14883.133598 14888.976038 :RTO002: 2 39.262250 0.000000 34991.574376 35030.836625 :RTO003: 3 15.200784 0.000000 304.050005 319.250789 :RTO004: 4 321.195920 0.000000 350518.815197 350840.011117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213722 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213567 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000120 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0002006 for atom 1 spin 1) 0.0000619 :BIG check (qbig,qrms,qtot) 0.669D-04 0.718D-04 0.619D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10849 DISTAN 0.328D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.183D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.175D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.161D+01 :INFO : Block 4 0.376D+01 :INFO : Block 5 0.273D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 1.3052 Expected 0.1121 Next 0.0866 All 1.3736 :INFO : Bounds 0.435D-01 0.200D+00 0.115D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.555 RED 1.305 PRED 0.112 NEXT 0.087 :INFO : DMIXM and Projections 0.435D-01 0.866D-01 :DIRP : |BROYD|= 0.467D-04 |PRATT|= 0.552D-04 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.252D-03 ANGLE= 154.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.098 0.000 0.000 155.098 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.446 0.000 0.000 121.446 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.098 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.446 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.446000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.86266 *10**21 V / m**2 V20 TOT/SRF= 0.74709 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43133 0.00000 0.00000 -0.43133 0.00000 0.00000 0.00000 -0.43133 0.00000 0.00000 -0.43133 0.00000 0.00000 0.00000 0.86266 0.00000 0.00000 0.86266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.90905 *10**21 V / m**2 V20 TOT/SRF= -1.65328 -0.02167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95452 0.00000 0.00000 0.95452 0.00000 0.00000 0.00000 0.95452 0.00000 0.00000 0.95452 0.00000 0.00000 0.00000 -1.90905 0.00000 0.00000 -1.90905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07931 *10**21 V / m**2 V20 TOT/SRF= 0.93471 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07931 0.00000 0.00000 1.07931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38046 *10**21 V / m**2 V20 TOT/SRF= 2.92757 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69023 0.00000 0.00000 -1.69023 0.00000 0.00000 0.00000 -1.69023 0.00000 0.00000 -1.69023 0.00000 0.00000 0.00000 3.38046 0.00000 0.00000 3.38046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.759 0.000 0.000 739.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.652 0.000 0.000 884.652 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653862E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216339E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216339E-02 :DEN : DENSITY INTEGRALS = -19163.383099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04895 -0.28832 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63479 v5,v5c,v5x 0.33439 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450793 -3.3450793 -3.3409748 -3.3409748 -3.3352688 :EIG00006: -3.3343968 -1.9699244 -1.9696823 -1.9691122 -1.9691122 :EIG00011: -1.9690554 -1.9690554 -1.9689386 -1.9689187 -1.9680770 :EIG00016: -1.9680316 -1.7318211 -1.7151485 -0.7947250 -0.6966602 :EIG00021: -0.5456368 -0.5456368 -0.5191057 -0.5105723 -0.5105723 :EIG00026: -0.4260362 -0.2543041 -0.1731139 0.2467044 0.2830232 :EIG00031: 0.2856704 0.3035261 0.3035261 0.3386485 0.3386485 :EIG00036: 0.3439138 0.3945642 0.4135213 0.4135213 0.4140057 :EIG00041: 0.4140057 0.4919845 0.5300705 0.5305862 0.5574269 :EIG00046: 0.5574269 0.5724463 0.6798082 0.7547666 0.7547666 :EIG00051: 0.7580689 0.7830978 0.8341311 0.8355078 0.8365024 :EIG00056: 0.8476460 0.8476460 0.8566899 0.8566899 0.8584713 :EIG00061: 0.8619493 0.8664394 0.8664394 0.8737832 0.8822961 :EIG00066: 0.8822961 0.8997245 0.9359944 0.9628508 0.9929266 :EIG00071: 1.0102005 1.0599815 1.0797014 1.0869596 1.0869596 :EIG00076: 1.1075450 1.1075450 1.1827730 1.2506523 1.2506523 :EIG00081: 1.2673690 1.3575474 1.4377985 1.4616405 1.4616405 :EIG00086: 1.5270631 1.5308432 1.5705566 1.5767600 1.5767600 :EIG00091: 1.6784354 1.6784354 1.6930963 1.7609158 1.8689570 :EIG00096: 1.9086384 1.9086384 1.9480357 1.9673757 1.9673757 :EIG00101: 1.9685330 1.9909276 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370294 0.421606 2.00000000 :BAN00039: 39 0.378840 0.441322 2.00000000 :BAN00040: 40 0.401033 0.443145 2.00000000 :BAN00041: 41 0.413540 0.460326 2.00000000 :BAN00042: 42 0.442399 0.496422 2.00000000 :BAN00043: 43 0.452406 0.530073 2.00000000 :BAN00044: 44 0.460541 0.547908 1.98175904 :BAN00045: 45 0.496429 0.558922 1.93243591 :BAN00046: 46 0.498367 0.558922 1.90568807 :BAN00047: 47 0.516188 0.658496 0.09580788 :BAN00048: 48 0.519713 0.681884 0.08431440 :BAN00049: 49 0.595454 0.754767 0.00000000 :BAN00050: 50 0.595911 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834991 0.00000000 :BAN00052: 52 0.783098 0.836202 0.00000000 :BAN00053: 53 0.821879 0.841597 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3113 1.2899 1.1573 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.861595 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.915646 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208500 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369531 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842926144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241845291 Ry :2S 001: 2S -59.165299065 Ry :2PP001: 2P* -50.867604479 Ry :2P 001: 2P -49.950173533 Ry :3S 001: 3S -5.833955687 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.691 0.000 0.000 -584.691 :1S 002: 1S -860.074086089 Ry :2S 002: 2S -108.206305262 Ry :2PP002: 2P* -96.562885567 Ry :2P 002: 2P -93.875597870 Ry :3S 002: 3S -12.963123432 Ry :3PP002: 3P* -9.052080175 Ry :3P 002: 3P -8.683028417 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545766392 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.202 0.000 0.000 -763.202 :1S 004: 1S -2844.676106483 Ry :2S 004: 2S -451.660273825 Ry :2PP004: 2P* -425.874582349 Ry :2P 004: 2P -395.509229376 Ry :3S 004: 3S -95.665068326 Ry :3PP004: 3P* -84.799111786 Ry :3P 004: 3P -78.880622948 Ry :3DD004: 3D* -59.858793876 Ry :3D 004: 3D -58.592634092 Ry :4S 004: 4S -18.370923708 Ry :4PP004: 4P* -14.374113471 Ry :4P 004: 4P -13.116349764 Ry :4DD004: 4D* -6.567929542 Ry :4D 004: 4D -6.349814080 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842424 0.000000 14883.133756 14888.976181 :RTO002: 2 39.262227 0.000000 34991.574426 35030.836653 :RTO003: 3 15.200780 0.000000 304.050004 319.250783 :RTO004: 4 321.195960 0.000000 350518.815334 350840.011294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0002102 for atom 1 spin 1) 0.0000638 :BIG check (qbig,qrms,qtot) 0.701D-04 0.751D-04 0.638D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10845 DISTAN 0.339D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.188D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.174D+01 :INFO : Block 2 0.494D+00 :INFO : Block 3 0.165D+01 :INFO : Block 4 0.373D+01 :INFO : Block 5 0.276D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0312 Expected 0.0866 Next 0.0582 All 1.0282 :INFO : Bounds 0.423D-01 0.200D+00 0.172D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 3.525 RED 1.031 PRED 0.087 NEXT 0.058 :INFO : DMIXM and Projections 0.423D-01 0.582D-01 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.551D-04 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.252D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470910 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.068 0.000 0.000 155.068 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.450 0.000 0.000 121.450 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.068 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.450 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.068000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.450000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85699 *10**21 V / m**2 V20 TOT/SRF= 0.74218 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42850 0.00000 0.00000 -0.42850 0.00000 0.00000 0.00000 -0.42850 0.00000 0.00000 -0.42850 0.00000 0.00000 0.00000 0.85699 0.00000 0.00000 0.85699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.91993 *10**21 V / m**2 V20 TOT/SRF= -1.66271 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95997 0.00000 0.00000 0.95997 0.00000 0.00000 0.00000 0.95997 0.00000 0.00000 0.95997 0.00000 0.00000 0.00000 -1.91993 0.00000 0.00000 -1.91993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07923 *10**21 V / m**2 V20 TOT/SRF= 0.93464 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 1.07923 0.00000 0.00000 1.07923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89489E-01 :EFG004: EFG = 3.38063 *10**21 V / m**2 V20 TOT/SRF= 2.92771 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69032 0.00000 0.00000 -1.69032 0.00000 0.00000 0.00000 -1.69032 0.00000 0.00000 -1.69032 0.00000 0.00000 0.00000 3.38063 0.00000 0.00000 3.38063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.197 0.000 0.000 740.197 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.575 0.000 0.000 884.575 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589672E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216270E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216270E-02 :DEN : DENSITY INTEGRALS = -19163.384140 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04898 -0.28836 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450890 -3.3450890 -3.3409844 -3.3409844 -3.3352481 :EIG00006: -3.3343760 -1.9699369 -1.9696947 -1.9691214 -1.9691214 :EIG00011: -1.9690646 -1.9690646 -1.9689508 -1.9689309 -1.9680851 :EIG00016: -1.9680397 -1.7318106 -1.7151381 -0.7947161 -0.6966517 :EIG00021: -0.5456263 -0.5456263 -0.5190962 -0.5105620 -0.5105620 :EIG00026: -0.4260284 -0.2543135 -0.1731220 0.2467083 0.2830222 :EIG00031: 0.2856792 0.3035345 0.3035345 0.3386469 0.3386469 :EIG00036: 0.3439075 0.3945489 0.4135291 0.4135291 0.4140000 :EIG00041: 0.4140000 0.4919911 0.5300545 0.5305932 0.5574273 :EIG00046: 0.5574273 0.5724322 0.6798098 0.7547677 0.7547677 :EIG00051: 0.7580750 0.7831042 0.8341434 0.8354989 0.8365022 :EIG00056: 0.8476574 0.8476574 0.8567003 0.8567003 0.8584818 :EIG00061: 0.8619578 0.8664502 0.8664502 0.8737943 0.8823076 :EIG00066: 0.8823076 0.8997341 0.9360026 0.9628594 0.9929322 :EIG00071: 1.0102111 1.0599815 1.0797073 1.0869593 1.0869593 :EIG00076: 1.1075485 1.1075485 1.1827800 1.2506536 1.2506536 :EIG00081: 1.2673728 1.3575458 1.4377989 1.4616418 1.4616418 :EIG00086: 1.5270560 1.5308507 1.5705501 1.5767590 1.5767590 :EIG00091: 1.6784408 1.6784408 1.6930895 1.7609155 1.8689582 :EIG00096: 1.9086377 1.9086377 1.9480401 1.9673778 1.9673778 :EIG00101: 1.9685357 1.9909320 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370292 0.421599 2.00000000 :BAN00039: 39 0.378833 0.441323 2.00000000 :BAN00040: 40 0.401040 0.443145 2.00000000 :BAN00041: 41 0.413548 0.460318 2.00000000 :BAN00042: 42 0.442396 0.496429 2.00000000 :BAN00043: 43 0.452407 0.530057 2.00000000 :BAN00044: 44 0.460541 0.547914 1.98174224 :BAN00045: 45 0.496419 0.558922 1.93243209 :BAN00046: 46 0.498366 0.558922 1.90566007 :BAN00047: 47 0.516177 0.658496 0.09582502 :BAN00048: 48 0.519711 0.681885 0.08434057 :BAN00049: 49 0.595449 0.754768 0.00000000 :BAN00050: 50 0.595906 0.754768 0.00000000 :BAN00051: 51 0.744220 0.835002 0.00000000 :BAN00052: 52 0.783104 0.836213 0.00000000 :BAN00053: 53 0.821888 0.841609 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3113 1.2900 1.1573 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.871281 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914813 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208554 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369603 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842964122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241831747 Ry :2S 001: 2S -59.165285878 Ry :2PP001: 2P* -50.867591066 Ry :2P 001: 2P -49.950160145 Ry :3S 001: 3S -5.833954260 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.953 0.000 0.000 -584.953 :1S 002: 1S -860.074098148 Ry :2S 002: 2S -108.206317193 Ry :2PP002: 2P* -96.562897551 Ry :2P 002: 2P -93.875609847 Ry :3S 002: 3S -12.963133859 Ry :3PP002: 3P* -9.052090563 Ry :3P 002: 3P -8.683038765 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545764718 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.151 0.000 0.000 -763.151 :1S 004: 1S -2844.676092002 Ry :2S 004: 2S -451.660259554 Ry :2PP004: 2P* -425.874568019 Ry :2P 004: 2P -395.509215065 Ry :3S 004: 3S -95.665054757 Ry :3PP004: 3P* -84.799098180 Ry :3P 004: 3P -78.880609387 Ry :3DD004: 3D* -59.858780197 Ry :3D 004: 3D -58.592620429 Ry :4S 004: 4S -18.370911506 Ry :4PP004: 4P* -14.374101332 Ry :4P 004: 4P -13.116337710 Ry :4DD004: 4D* -6.567917645 Ry :4D 004: 4D -6.349802210 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842493 0.000000 14883.133483 14888.975976 :RTO002: 2 39.262394 0.000000 34991.574000 35030.836393 :RTO003: 3 15.200805 0.000000 304.050009 319.250814 :RTO004: 4 321.195819 0.000000 350518.816091 350840.011910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470910 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000119 :DIS : CHARGE DISTANCE ( 0.0001426 for atom 1 spin 1) 0.0000486 :BIG check (qbig,qrms,qtot) 0.475D-04 0.516D-04 0.486D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10872 DISTAN 0.235D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.134D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.169D+01 :INFO : Block 4 0.328D+01 :INFO : Block 5 0.275D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.7017 Expected 0.0582 Next 0.0741 All 0.7084 :INFO : Bounds 0.598D-01 0.200D+00 0.135D+01 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.495 RED 0.702 PRED 0.058 NEXT 0.074 :INFO : DMIXM and Projections 0.598D-01 0.741D-01 :DIRP : |BROYD|= 0.537D-04 |PRATT|= 0.535D-04 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.252D-03 ANGLE= 20.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.244 0.000 0.000 155.244 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.424 0.000 0.000 121.424 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.244 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.424 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.244000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.424000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.85611 *10**21 V / m**2 V20 TOT/SRF= 0.74141 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42805 0.00000 0.00000 -0.42805 0.00000 0.00000 0.00000 -0.42805 0.00000 0.00000 -0.42805 0.00000 0.00000 0.00000 0.85611 0.00000 0.00000 0.85611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92132 *10**21 V / m**2 V20 TOT/SRF= -1.66391 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96066 0.00000 0.00000 0.96066 0.00000 0.00000 0.00000 0.96066 0.00000 0.00000 0.96066 0.00000 0.00000 0.00000 -1.92132 0.00000 0.00000 -1.92132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07922 *10**21 V / m**2 V20 TOT/SRF= 0.93463 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 1.07922 0.00000 0.00000 1.07922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89490E-01 :EFG004: EFG = 3.38072 *10**21 V / m**2 V20 TOT/SRF= 2.92779 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69036 0.00000 0.00000 -1.69036 0.00000 0.00000 0.00000 -1.69036 0.00000 0.00000 -1.69036 0.00000 0.00000 0.00000 3.38072 0.00000 0.00000 3.38072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.211 0.000 0.000 740.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.579 0.000 0.000 884.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653769E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653769E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216263E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216263E-02 :DEN : DENSITY INTEGRALS = -19163.384278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04898 -0.28836 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450900 -3.3450900 -3.3409855 -3.3409855 -3.3352447 :EIG00006: -3.3343726 -1.9699377 -1.9696956 -1.9691219 -1.9691219 :EIG00011: -1.9690650 -1.9690650 -1.9689517 -1.9689318 -1.9680854 :EIG00016: -1.9680400 -1.7318097 -1.7151372 -0.7947143 -0.6966495 :EIG00021: -0.5456253 -0.5456253 -0.5190954 -0.5105611 -0.5105611 :EIG00026: -0.4260273 -0.2543140 -0.1731225 0.2467093 0.2830224 :EIG00031: 0.2856811 0.3035362 0.3035362 0.3386473 0.3386473 :EIG00036: 0.3439072 0.3945473 0.4135310 0.4135310 0.4139999 :EIG00041: 0.4139999 0.4919925 0.5300528 0.5305945 0.5574279 :EIG00046: 0.5574279 0.5724306 0.6798104 0.7547682 0.7547682 :EIG00051: 0.7580757 0.7831047 0.8341444 0.8354982 0.8365024 :EIG00056: 0.8476582 0.8476582 0.8567010 0.8567010 0.8584825 :EIG00061: 0.8619585 0.8664510 0.8664510 0.8737951 0.8823084 :EIG00066: 0.8823084 0.8997351 0.9360033 0.9628603 0.9929328 :EIG00071: 1.0102122 1.0599818 1.0797083 1.0869595 1.0869595 :EIG00076: 1.1075490 1.1075490 1.1827811 1.2506540 1.2506540 :EIG00081: 1.2673736 1.3575459 1.4377992 1.4616421 1.4616421 :EIG00086: 1.5270555 1.5308517 1.5705496 1.5767592 1.5767592 :EIG00091: 1.6784418 1.6784418 1.6930894 1.7609156 1.8689587 :EIG00096: 1.9086379 1.9086379 1.9480407 1.9673784 1.9673784 :EIG00101: 1.9685362 1.9909327 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370292 0.421598 2.00000000 :BAN00039: 39 0.378832 0.441324 2.00000000 :BAN00040: 40 0.401042 0.443146 2.00000000 :BAN00041: 41 0.413550 0.460318 2.00000000 :BAN00042: 42 0.442397 0.496430 2.00000000 :BAN00043: 43 0.452408 0.530055 2.00000000 :BAN00044: 44 0.460541 0.547915 1.98174007 :BAN00045: 45 0.496419 0.558923 1.93243134 :BAN00046: 46 0.498367 0.558923 1.90565634 :BAN00047: 47 0.516176 0.658496 0.09582774 :BAN00048: 48 0.519711 0.681886 0.08434451 :BAN00049: 49 0.595449 0.754768 0.00000000 :BAN00050: 50 0.595906 0.754768 0.00000000 :BAN00051: 51 0.744220 0.835002 0.00000000 :BAN00052: 52 0.783105 0.836214 0.00000000 :BAN00053: 53 0.821888 0.841609 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3113 1.2901 1.1574 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.872704 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.914713 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208565 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498999 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369600 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842928500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241829963 Ry :2S 001: 2S -59.165284096 Ry :2PP001: 2P* -50.867589267 Ry :2P 001: 2P -49.950158347 Ry :3S 001: 3S -5.833953723 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.961 0.000 0.000 -584.961 :1S 002: 1S -860.074098658 Ry :2S 002: 2S -108.206317758 Ry :2PP002: 2P* -96.562898109 Ry :2P 002: 2P -93.875610405 Ry :3S 002: 3S -12.963134446 Ry :3PP002: 3P* -9.052091146 Ry :3P 002: 3P -8.683039348 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545761762 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.157 0.000 0.000 -763.157 :1S 004: 1S -2844.676091034 Ry :2S 004: 2S -451.660258636 Ry :2PP004: 2P* -425.874567089 Ry :2P 004: 2P -395.509214139 Ry :3S 004: 3S -95.665053952 Ry :3PP004: 3P* -84.799097369 Ry :3P 004: 3P -78.880608582 Ry :3DD004: 3D* -59.858779376 Ry :3D 004: 3D -58.592619610 Ry :4S 004: 4S -18.370910795 Ry :4PP004: 4P* -14.374100620 Ry :4P 004: 4P -13.116337000 Ry :4DD004: 4D* -6.567916932 Ry :4D 004: 4D -6.349801497 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842499 0.000000 14883.133421 14888.975920 :RTO002: 2 39.262408 0.000000 34991.573925 35030.836333 :RTO003: 3 15.200802 0.000000 304.050008 319.250810 :RTO004: 4 321.195843 0.000000 350518.816169 350840.012012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213741 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000206 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0001348 for atom 1 spin 1) 0.0000451 :BIG check (qbig,qrms,qtot) 0.449D-04 0.486D-04 0.451D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10877 DISTAN 0.222D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.126D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.488D+00 :INFO : Block 3 0.171D+01 :INFO : Block 4 0.321D+01 :INFO : Block 5 0.333D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.9451 Expected 0.0741 Next 0.1065 All 0.9453 :INFO : Bounds 0.632D-01 0.200D+00 0.939D+00 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 3.869 RED 0.945 PRED 0.074 NEXT 0.107 :INFO : DMIXM and Projections 0.632D-01 0.107D+00 :DIRP : |BROYD|= 0.876D-03 |PRATT|= 0.592D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.303D-02 |PRATT|= 0.254D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234203 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.250 0.000 0.000 155.250 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.250 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.250000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84101 *10**21 V / m**2 V20 TOT/SRF= 0.72833 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42050 0.00000 0.00000 -0.42050 0.00000 0.00000 0.00000 -0.42050 0.00000 0.00000 -0.42050 0.00000 0.00000 0.00000 0.84101 0.00000 0.00000 0.84101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94411 *10**21 V / m**2 V20 TOT/SRF= -1.68365 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97206 0.00000 0.00000 0.97206 0.00000 0.00000 0.00000 0.97206 0.00000 0.00000 0.97206 0.00000 0.00000 0.00000 -1.94411 0.00000 0.00000 -1.94411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07893 *10**21 V / m**2 V20 TOT/SRF= 0.93438 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07893 0.00000 0.00000 1.07893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89506E-01 :EFG004: EFG = 3.38063 *10**21 V / m**2 V20 TOT/SRF= 2.92771 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69031 0.00000 0.00000 -1.69031 0.00000 0.00000 0.00000 -1.69031 0.00000 0.00000 -1.69031 0.00000 0.00000 0.00000 3.38063 0.00000 0.00000 3.38063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.939 0.000 0.000 740.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.678 0.000 0.000 884.678 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653608E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653608E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216168E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216168E-02 :DEN : DENSITY INTEGRALS = -19163.385796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451128 -3.3451128 -3.3410082 -3.3410082 -3.3351927 :EIG00006: -3.3343206 -1.9699599 -1.9697177 -1.9691371 -1.9691371 :EIG00011: -1.9690802 -1.9690802 -1.9689735 -1.9689536 -1.9680982 :EIG00016: -1.9680528 -1.7317949 -1.7151229 -0.7946914 -0.6966229 :EIG00021: -0.5456094 -0.5456094 -0.5190822 -0.5105460 -0.5105460 :EIG00026: -0.4260132 -0.2543322 -0.1731388 0.2467199 0.2830216 :EIG00031: 0.2857048 0.3035581 0.3035581 0.3386464 0.3386464 :EIG00036: 0.3438950 0.3945140 0.4135540 0.4135540 0.4139900 :EIG00041: 0.4139900 0.4920102 0.5300166 0.5306115 0.5574314 :EIG00046: 0.5574314 0.5723981 0.6798136 0.7547710 0.7547710 :EIG00051: 0.7580846 0.7831123 0.8341616 0.8354782 0.8365003 :EIG00056: 0.8476730 0.8476730 0.8567143 0.8567143 0.8584955 :EIG00061: 0.8619690 0.8664644 0.8664644 0.8738097 0.8823234 :EIG00066: 0.8823234 0.8997497 0.9360140 0.9628732 0.9929402 :EIG00071: 1.0102284 1.0599815 1.0797204 1.0869573 1.0869573 :EIG00076: 1.1075535 1.1075535 1.1827948 1.2506559 1.2506559 :EIG00081: 1.2673815 1.3575408 1.4377993 1.4616428 1.4616428 :EIG00086: 1.5270397 1.5308637 1.5705356 1.5767564 1.5767564 :EIG00091: 1.6784524 1.6784524 1.6930772 1.7609120 1.8689608 :EIG00096: 1.9086348 1.9086348 1.9480462 1.9673821 1.9673821 :EIG00101: 1.9685391 1.9909393 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421614 2.00000000 :BAN00039: 39 0.378817 0.441328 2.00000000 :BAN00040: 40 0.401063 0.443149 2.00000000 :BAN00041: 41 0.413573 0.460302 2.00000000 :BAN00042: 42 0.442394 0.496449 2.00000000 :BAN00043: 43 0.452410 0.530019 2.00000000 :BAN00044: 44 0.460542 0.547930 1.98170249 :BAN00045: 45 0.496399 0.558926 1.93242035 :BAN00046: 46 0.498366 0.558926 1.90559269 :BAN00047: 47 0.516150 0.658495 0.09587343 :BAN00048: 48 0.519707 0.681887 0.08441105 :BAN00049: 49 0.595438 0.754771 0.00000000 :BAN00050: 50 0.595895 0.754771 0.00000000 :BAN00051: 51 0.744224 0.835017 0.00000000 :BAN00052: 52 0.783112 0.836230 0.00000000 :BAN00053: 53 0.821898 0.841625 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2001 0.0260 2.1174 4.3041 0.0000 1.3111 1.2903 1.1575 2.4412 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1282 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.896723 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.912877 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208737 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499000 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369565 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842884178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7528446244 = 26.2131014143 sum_i Sigma_oo(i)*n(i)/2= 82.1276333092 *n/2= 82.1024310868 :EORB -0.639377473008 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241804807 Ry :2S 001: 2S -59.165257992 Ry :2PP001: 2P* -50.867562925 Ry :2P 001: 2P -49.950132033 Ry :3S 001: 3S -5.833949743 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.400 0.000 0.000 -585.400 :1S 002: 1S -860.074117111 Ry :2S 002: 2S -108.206335893 Ry :2PP002: 2P* -96.562916296 Ry :2P 002: 2P -93.875628586 Ry :3S 002: 3S -12.963152069 Ry :3PP002: 3P* -9.052108731 Ry :3P 002: 3P -8.683056910 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733296 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.307 0.000 0.000 -763.307 :1S 004: 1S -2844.676071901 Ry :2S 004: 2S -451.660240316 Ry :2PP004: 2P* -425.874548560 Ry :2P 004: 2P -395.509195679 Ry :3S 004: 3S -95.665037554 Ry :3PP004: 3P* -84.799080874 Ry :3P 004: 3P -78.880592183 Ry :3DD004: 3D* -59.858762705 Ry :3D 004: 3D -58.592602972 Ry :4S 004: 4S -18.370896295 Ry :4PP004: 4P* -14.374086160 Ry :4P 004: 4P -13.116322612 Ry :4DD004: 4D* -6.567902611 Ry :4D 004: 4D -6.349787194 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842617 0.000000 14883.133658 14888.976276 :RTO002: 2 39.262692 0.000000 34991.573033 35030.835725 :RTO003: 3 15.200784 0.000000 304.050002 319.250786 :RTO004: 4 321.195949 0.000000 350518.819036 350840.014984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234203 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000078 :DIS : CHARGE DISTANCE ( 0.0000270 for atom 1 spin 1) 0.0000146 :BIG check (qbig,qrms,qtot) 0.901D-05 0.117D-04 0.146D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.552D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.106D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.178D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.245D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.1854 Expected 0.1065 Next 0.9872 All 0.0975 :INFO : Bounds 0.126D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.541 RED 0.185 PRED 0.107 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.216D-04 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.494D-04 |PRATT|= 0.394D-04 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470864 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.539 0.000 0.000 155.539 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.371 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.539 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.539000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.371000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84069 *10**21 V / m**2 V20 TOT/SRF= 0.72806 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42034 0.00000 0.00000 -0.42034 0.00000 0.00000 0.00000 -0.42034 0.00000 0.00000 -0.42034 0.00000 0.00000 0.00000 0.84069 0.00000 0.00000 0.84069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94437 *10**21 V / m**2 V20 TOT/SRF= -1.68388 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97219 0.00000 0.00000 0.97219 0.00000 0.00000 0.00000 0.97219 0.00000 0.00000 0.97219 0.00000 0.00000 0.00000 -1.94437 0.00000 0.00000 -1.94437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07895 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89505E-01 :EFG004: EFG = 3.38078 *10**21 V / m**2 V20 TOT/SRF= 2.92784 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69039 0.00000 0.00000 -1.69039 0.00000 0.00000 0.00000 -1.69039 0.00000 0.00000 -1.69039 0.00000 0.00000 0.00000 3.38078 0.00000 0.00000 3.38078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.903 0.000 0.000 740.903 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.732 0.000 0.000 884.732 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653614E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653614E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216169E-02 :DEN : DENSITY INTEGRALS = -19163.385811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28844 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451119 -3.3451119 -3.3410073 -3.3410073 -3.3351909 :EIG00006: -3.3343188 -1.9699561 -1.9697139 -1.9691333 -1.9691333 :EIG00011: -1.9690764 -1.9690764 -1.9689697 -1.9689498 -1.9680944 :EIG00016: -1.9680490 -1.7317965 -1.7151244 -0.7946932 -0.6966249 :EIG00021: -0.5456109 -0.5456109 -0.5190835 -0.5105476 -0.5105476 :EIG00026: -0.4260145 -0.2543301 -0.1731365 0.2467192 0.2830231 :EIG00031: 0.2857030 0.3035564 0.3035564 0.3386480 0.3386480 :EIG00036: 0.3438956 0.3945153 0.4135524 0.4135524 0.4139920 :EIG00041: 0.4139920 0.4920120 0.5300177 0.5306131 0.5574331 :EIG00046: 0.5574331 0.5723991 0.6798142 0.7547725 0.7547725 :EIG00051: 0.7580846 0.7831117 0.8341596 0.8354793 0.8365011 :EIG00056: 0.8476713 0.8476713 0.8567128 0.8567128 0.8584939 :EIG00061: 0.8619679 0.8664628 0.8664628 0.8738081 0.8823216 :EIG00066: 0.8823216 0.8997485 0.9360130 0.9628722 0.9929399 :EIG00071: 1.0102270 1.0599821 1.0797202 1.0869576 1.0869576 :EIG00076: 1.1075532 1.1075532 1.1827945 1.2506561 1.2506561 :EIG00081: 1.2673814 1.3575414 1.4378004 1.4616431 1.4616431 :EIG00086: 1.5270413 1.5308635 1.5705374 1.5767572 1.5767572 :EIG00091: 1.6784521 1.6784521 1.6930788 1.7609127 1.8689614 :EIG00096: 1.9086357 1.9086357 1.9480463 1.9673824 1.9673824 :EIG00101: 1.9685392 1.9909386 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421612 2.00000000 :BAN00039: 39 0.378819 0.441330 2.00000000 :BAN00040: 40 0.401061 0.443151 2.00000000 :BAN00041: 41 0.413571 0.460303 2.00000000 :BAN00042: 42 0.442395 0.496451 2.00000000 :BAN00043: 43 0.452411 0.530020 2.00000000 :BAN00044: 44 0.460542 0.547932 1.98170226 :BAN00045: 45 0.496400 0.558928 1.93241973 :BAN00046: 46 0.498367 0.558928 1.90559197 :BAN00047: 47 0.516151 0.658496 0.09587402 :BAN00048: 48 0.519708 0.681887 0.08441202 :BAN00049: 49 0.595440 0.754773 0.00000000 :BAN00050: 50 0.595897 0.754773 0.00000000 :BAN00051: 51 0.744226 0.835016 0.00000000 :BAN00052: 52 0.783112 0.836228 0.00000000 :BAN00053: 53 0.821897 0.841623 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3107 1.2907 1.1595 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1286 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.989524 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890674 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209026 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498981 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370830 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842197849 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241805648 Ry :2S 001: 2S -59.165258357 Ry :2PP001: 2P* -50.867563372 Ry :2P 001: 2P -49.950132472 Ry :3S 001: 3S -5.833948608 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.381 0.000 0.000 -585.381 :1S 002: 1S -860.074112112 Ry :2S 002: 2S -108.206331331 Ry :2PP002: 2P* -96.562911665 Ry :2P 002: 2P -93.875623964 Ry :3S 002: 3S -12.963148180 Ry :3PP002: 3P* -9.052104853 Ry :3P 002: 3P -8.683053047 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545734958 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.347 0.000 0.000 -763.347 :1S 004: 1S -2844.676074754 Ry :2S 004: 2S -451.660243033 Ry :2PP004: 2P* -425.874551310 Ry :2P 004: 2P -395.509198418 Ry :3S 004: 3S -95.665039972 Ry :3PP004: 3P* -84.799083308 Ry :3P 004: 3P -78.880594601 Ry :3DD004: 3D* -59.858765165 Ry :3D 004: 3D -58.592605428 Ry :4S 004: 4S -18.370898341 Ry :4PP004: 4P* -14.374088193 Ry :4P 004: 4P -13.116324625 Ry :4DD004: 4D* -6.567904587 Ry :4D 004: 4D -6.349789164 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842515 0.000000 14883.133516 14888.976030 :RTO002: 2 39.261712 0.000000 34991.573072 35030.834785 :RTO003: 3 15.200785 0.000000 304.050002 319.250786 :RTO004: 4 321.196097 0.000000 350518.818616 350840.014713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234220 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213270 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470864 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000654 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0005518 for atom 1 spin 1) 0.0001639 :BIG check (qbig,qrms,qtot) 0.184D-03 0.197D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.304D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.246D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 18.5017 Expected 0.9872 Next 0.0432 All 21.4863 :INFO : Bounds 0.506D-01 0.200D+00 0.232D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 18.502 PRED 0.987 NEXT 0.043 :INFO : DMIXM and Projections 0.506D-01 0.432D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.606D-04 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.382D-04 |PRATT|= 0.427D-03 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.522 0.000 0.000 155.522 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.522 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84110 *10**21 V / m**2 V20 TOT/SRF= 0.72842 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42055 0.00000 0.00000 -0.42055 0.00000 0.00000 0.00000 -0.42055 0.00000 0.00000 -0.42055 0.00000 0.00000 0.00000 0.84110 0.00000 0.00000 0.84110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94401 *10**21 V / m**2 V20 TOT/SRF= -1.68356 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97201 0.00000 0.00000 0.97201 0.00000 0.00000 0.00000 0.97201 0.00000 0.00000 0.97201 0.00000 0.00000 0.00000 -1.94401 0.00000 0.00000 -1.94401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07894 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89505E-01 :EFG004: EFG = 3.38066 *10**21 V / m**2 V20 TOT/SRF= 2.92774 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69033 0.00000 0.00000 -1.69033 0.00000 0.00000 0.00000 -1.69033 0.00000 0.00000 -1.69033 0.00000 0.00000 0.00000 3.38066 0.00000 0.00000 3.38066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.936 0.000 0.000 740.936 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.698 0.000 0.000 884.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653612E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653612E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :DEN : DENSITY INTEGRALS = -19163.385818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28844 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451113 -3.3451113 -3.3410067 -3.3410067 -3.3351919 :EIG00006: -3.3343198 -1.9699582 -1.9697161 -1.9691355 -1.9691355 :EIG00011: -1.9690786 -1.9690786 -1.9689718 -1.9689519 -1.9680966 :EIG00016: -1.9680512 -1.7317957 -1.7151237 -0.7946928 -0.6966246 :EIG00021: -0.5456102 -0.5456102 -0.5190829 -0.5105469 -0.5105469 :EIG00026: -0.4260141 -0.2543313 -0.1731378 0.2467192 0.2830223 :EIG00031: 0.2857033 0.3035567 0.3035567 0.3386472 0.3386472 :EIG00036: 0.3438954 0.3945155 0.4135526 0.4135526 0.4139910 :EIG00041: 0.4139910 0.4920111 0.5300182 0.5306123 0.5574324 :EIG00046: 0.5574324 0.5723997 0.6798137 0.7547718 0.7547718 :EIG00051: 0.7580846 0.7831119 0.8341606 0.8354790 0.8365005 :EIG00056: 0.8476722 0.8476722 0.8567135 0.8567135 0.8584948 :EIG00061: 0.8619684 0.8664636 0.8664636 0.8738089 0.8823226 :EIG00066: 0.8823226 0.8997490 0.9360135 0.9628726 0.9929399 :EIG00071: 1.0102276 1.0599817 1.0797200 1.0869573 1.0869573 :EIG00076: 1.1075532 1.1075532 1.1827944 1.2506558 1.2506558 :EIG00081: 1.2673812 1.3575410 1.4377997 1.4616428 1.4616428 :EIG00086: 1.5270406 1.5308634 1.5705363 1.5767567 1.5767567 :EIG00091: 1.6784520 1.6784520 1.6930778 1.7609123 1.8689608 :EIG00096: 1.9086351 1.9086351 1.9480461 1.9673821 1.9673821 :EIG00101: 1.9685389 1.9909389 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421612 2.00000000 :BAN00039: 39 0.378818 0.441329 2.00000000 :BAN00040: 40 0.401061 0.443150 2.00000000 :BAN00041: 41 0.413571 0.460303 2.00000000 :BAN00042: 42 0.442395 0.496450 2.00000000 :BAN00043: 43 0.452410 0.530021 2.00000000 :BAN00044: 44 0.460542 0.547931 1.98170291 :BAN00045: 45 0.496400 0.558927 1.93241992 :BAN00046: 46 0.498367 0.558927 1.90559318 :BAN00047: 47 0.516151 0.658496 0.09587310 :BAN00048: 48 0.519708 0.681887 0.08441089 :BAN00049: 49 0.595440 0.754772 0.00000000 :BAN00050: 50 0.595897 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835016 0.00000000 :BAN00052: 52 0.783112 0.836229 0.00000000 :BAN00053: 53 0.821898 0.841624 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3107 1.2907 1.1595 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1286 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.989016 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890699 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209030 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498979 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370819 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842244757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241804015 Ry :2S 001: 2S -59.165257005 Ry :2PP001: 2P* -50.867561965 Ry :2P 001: 2P -49.950131071 Ry :3S 001: 3S -5.833948466 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.399 0.000 0.000 -585.399 :1S 002: 1S -860.074115034 Ry :2S 002: 2S -108.206333987 Ry :2PP002: 2P* -96.562914365 Ry :2P 002: 2P -93.875626658 Ry :3S 002: 3S -12.963150385 Ry :3PP002: 3P* -9.052107051 Ry :3P 002: 3P -8.683055236 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545735551 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.321 0.000 0.000 -763.321 :1S 004: 1S -2844.676073241 Ry :2S 004: 2S -451.660241572 Ry :2PP004: 2P* -425.874549837 Ry :2P 004: 2P -395.509196949 Ry :3S 004: 3S -95.665038636 Ry :3PP004: 3P* -84.799081965 Ry :3P 004: 3P -78.880593266 Ry :3DD004: 3D* -59.858763811 Ry :3D 004: 3D -58.592604076 Ry :4S 004: 4S -18.370897203 Ry :4PP004: 4P* -14.374087064 Ry :4P 004: 4P -13.116323509 Ry :4DD004: 4D* -6.567903497 Ry :4D 004: 4D -6.349788078 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842518 0.000000 14883.133611 14888.976129 :RTO002: 2 39.261735 0.000000 34991.573072 35030.834808 :RTO003: 3 15.200787 0.000000 304.050002 319.250790 :RTO004: 4 321.196067 0.000000 350518.818851 350840.014918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213278 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000206 :DIS : CHARGE DISTANCE ( 0.0005455 for atom 1 spin 1) 0.0001635 :BIG check (qbig,qrms,qtot) 0.182D-03 0.195D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10919 DISTAN 0.303D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.268D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.244D+01 :INFO : Block 5 0.247D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.9944 Expected 0.0432 Next 0.0377 All 0.9917 :INFO : Bounds 0.511D-01 0.200D+00 0.265D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 0.994 PRED 0.043 NEXT 0.038 :INFO : DMIXM and Projections 0.511D-01 0.377D-01 :DIRP : |BROYD|= 0.306D-04 |PRATT|= 0.623D-04 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.839D-04 |PRATT|= 0.427D-03 ANGLE= 135.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213543 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.537 0.000 0.000 155.537 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.377 0.000 0.000 121.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.537 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.377000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83987 *10**21 V / m**2 V20 TOT/SRF= 0.72735 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41993 0.00000 0.00000 -0.41993 0.00000 0.00000 0.00000 -0.41993 0.00000 0.00000 -0.41993 0.00000 0.00000 0.00000 0.83987 0.00000 0.00000 0.83987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94469 *10**21 V / m**2 V20 TOT/SRF= -1.68415 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97235 0.00000 0.00000 0.97235 0.00000 0.00000 0.00000 0.97235 0.00000 0.00000 0.97235 0.00000 0.00000 0.00000 -1.94469 0.00000 0.00000 -1.94469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07894 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38080 *10**21 V / m**2 V20 TOT/SRF= 2.92786 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69040 0.00000 0.00000 -1.69040 0.00000 0.00000 0.00000 -1.69040 0.00000 0.00000 -1.69040 0.00000 0.00000 0.00000 3.38080 0.00000 0.00000 3.38080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.898 0.000 0.000 740.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.788 0.000 0.000 884.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216174E-02 :DEN : DENSITY INTEGRALS = -19163.385700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451140 -3.3451140 -3.3410094 -3.3410094 -3.3351900 :EIG00006: -3.3343179 -1.9699541 -1.9697119 -1.9691313 -1.9691313 :EIG00011: -1.9690744 -1.9690744 -1.9689677 -1.9689478 -1.9680923 :EIG00016: -1.9680469 -1.7317974 -1.7151254 -0.7946940 -0.6966257 :EIG00021: -0.5456119 -0.5456119 -0.5190843 -0.5105485 -0.5105485 :EIG00026: -0.4260152 -0.2543294 -0.1731356 0.2467186 0.2830236 :EIG00031: 0.2857023 0.3035556 0.3035556 0.3386483 0.3386483 :EIG00036: 0.3438949 0.3945138 0.4135517 0.4135517 0.4139925 :EIG00041: 0.4139925 0.4920126 0.5300157 0.5306135 0.5574331 :EIG00046: 0.5574331 0.5723970 0.6798142 0.7547728 0.7547728 :EIG00051: 0.7580844 0.7831113 0.8341584 0.8354786 0.8365012 :EIG00056: 0.8476702 0.8476702 0.8567118 0.8567118 0.8584929 :EIG00061: 0.8619672 0.8664617 0.8664617 0.8738071 0.8823205 :EIG00066: 0.8823205 0.8997478 0.9360122 0.9628714 0.9929396 :EIG00071: 1.0102261 1.0599821 1.0797201 1.0869573 1.0869573 :EIG00076: 1.1075527 1.1075527 1.1827942 1.2506560 1.2506560 :EIG00081: 1.2673814 1.3575412 1.4378007 1.4616429 1.4616429 :EIG00086: 1.5270413 1.5308632 1.5705380 1.5767572 1.5767572 :EIG00091: 1.6784518 1.6784518 1.6930792 1.7609126 1.8689615 :EIG00096: 1.9086358 1.9086358 1.9480462 1.9673823 1.9673823 :EIG00101: 1.9685390 1.9909377 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421611 2.00000000 :BAN00039: 39 0.378819 0.441330 2.00000000 :BAN00040: 40 0.401060 0.443151 2.00000000 :BAN00041: 41 0.413570 0.460302 2.00000000 :BAN00042: 42 0.442395 0.496451 2.00000000 :BAN00043: 43 0.452411 0.530018 2.00000000 :BAN00044: 44 0.460543 0.547932 1.98170087 :BAN00045: 45 0.496399 0.558928 1.93241971 :BAN00046: 46 0.498367 0.558928 1.90558963 :BAN00047: 47 0.516150 0.658496 0.09587568 :BAN00048: 48 0.519708 0.681887 0.08441411 :BAN00049: 49 0.595439 0.754773 0.00000000 :BAN00050: 50 0.595896 0.754773 0.00000000 :BAN00051: 51 0.744226 0.835015 0.00000000 :BAN00052: 52 0.783111 0.836227 0.00000000 :BAN00053: 53 0.821897 0.841622 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3107 1.2908 1.1596 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1286 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.990474 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824178 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890617 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209021 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498982 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370847 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842197196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241809063 Ry :2S 001: 2S -59.165261205 Ry :2PP001: 2P* -50.867566312 Ry :2P 001: 2P -49.950135403 Ry :3S 001: 3S -5.833949804 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.378 0.000 0.000 -585.378 :1S 002: 1S -860.074109301 Ry :2S 002: 2S -108.206328714 Ry :2PP002: 2P* -96.562909013 Ry :2P 002: 2P -93.875621317 Ry :3S 002: 3S -12.963146071 Ry :3PP002: 3P* -9.052102756 Ry :3P 002: 3P -8.683050962 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545735117 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.394 0.000 0.000 -763.394 :1S 004: 1S -2844.676076435 Ry :2S 004: 2S -451.660244673 Ry :2PP004: 2P* -425.874552961 Ry :2P 004: 2P -395.509200065 Ry :3S 004: 3S -95.665041499 Ry :3PP004: 3P* -84.799084840 Ry :3P 004: 3P -78.880596126 Ry :3DD004: 3D* -59.858766709 Ry :3D 004: 3D -58.592606969 Ry :4S 004: 4S -18.370899646 Ry :4PP004: 4P* -14.374089488 Ry :4P 004: 4P -13.116325906 Ry :4DD004: 4D* -6.567905843 Ry :4D 004: 4D -6.349790415 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842513 0.000000 14883.133545 14888.976058 :RTO002: 2 39.261686 0.000000 34991.573120 35030.834806 :RTO003: 3 15.200782 0.000000 304.050001 319.250784 :RTO004: 4 321.196115 0.000000 350518.818478 350840.014593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143050 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234174 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213265 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213543 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0005615 for atom 1 spin 1) 0.0001651 :BIG check (qbig,qrms,qtot) 0.187D-03 0.200D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10918 DISTAN 0.306D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.274D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.151D+01 :INFO : Block 4 0.240D+01 :INFO : Block 5 0.250D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0163 Expected 0.0377 Next 0.0366 All 1.0230 :INFO : Bounds 0.499D-01 0.200D+00 0.274D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 1.016 PRED 0.038 NEXT 0.037 :INFO : DMIXM and Projections 0.499D-01 0.366D-01 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.631D-04 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.363D-04 |PRATT|= 0.427D-03 ANGLE= 127.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213541 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.520 0.000 0.000 155.520 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.520 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.520000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83951 *10**21 V / m**2 V20 TOT/SRF= 0.72704 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41976 0.00000 0.00000 -0.41976 0.00000 0.00000 0.00000 -0.41976 0.00000 0.00000 -0.41976 0.00000 0.00000 0.00000 0.83951 0.00000 0.00000 0.83951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94474 *10**21 V / m**2 V20 TOT/SRF= -1.68419 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97237 0.00000 0.00000 0.97237 0.00000 0.00000 0.00000 0.97237 0.00000 0.00000 0.97237 0.00000 0.00000 0.00000 -1.94474 0.00000 0.00000 -1.94474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07894 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38076 *10**21 V / m**2 V20 TOT/SRF= 2.92783 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69038 0.00000 0.00000 -1.69038 0.00000 0.00000 0.00000 -1.69038 0.00000 0.00000 -1.69038 0.00000 0.00000 0.00000 3.38076 0.00000 0.00000 3.38076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.921 0.000 0.000 740.921 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.796 0.000 0.000 884.796 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216176E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216176E-02 :DEN : DENSITY INTEGRALS = -19163.385627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451154 -3.3451154 -3.3410108 -3.3410108 -3.3351900 :EIG00006: -3.3343179 -1.9699545 -1.9697124 -1.9691317 -1.9691317 :EIG00011: -1.9690748 -1.9690748 -1.9689682 -1.9689483 -1.9680928 :EIG00016: -1.9680474 -1.7317974 -1.7151253 -0.7946944 -0.6966263 :EIG00021: -0.5456119 -0.5456119 -0.5190843 -0.5105484 -0.5105484 :EIG00026: -0.4260154 -0.2543299 -0.1731360 0.2467181 0.2830232 :EIG00031: 0.2857018 0.3035552 0.3035552 0.3386478 0.3386478 :EIG00036: 0.3438940 0.3945124 0.4135512 0.4135512 0.4139920 :EIG00041: 0.4139920 0.4920123 0.5300142 0.5306133 0.5574326 :EIG00046: 0.5574326 0.5723955 0.6798139 0.7547724 0.7547724 :EIG00051: 0.7580844 0.7831114 0.8341585 0.8354778 0.8365009 :EIG00056: 0.8476703 0.8476703 0.8567119 0.8567119 0.8584931 :EIG00061: 0.8619673 0.8664619 0.8664619 0.8738072 0.8823206 :EIG00066: 0.8823206 0.8997478 0.9360123 0.9628714 0.9929396 :EIG00071: 1.0102261 1.0599818 1.0797199 1.0869569 1.0869569 :EIG00076: 1.1075525 1.1075525 1.1827939 1.2506557 1.2506557 :EIG00081: 1.2673812 1.3575408 1.4378004 1.4616426 1.4616426 :EIG00086: 1.5270407 1.5308631 1.5705377 1.5767568 1.5767568 :EIG00091: 1.6784515 1.6784515 1.6930787 1.7609124 1.8689612 :EIG00096: 1.9086355 1.9086355 1.9480461 1.9673820 1.9673820 :EIG00101: 1.9685387 1.9909373 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421611 2.00000000 :BAN00039: 39 0.378819 0.441329 2.00000000 :BAN00040: 40 0.401060 0.443150 2.00000000 :BAN00041: 41 0.413570 0.460301 2.00000000 :BAN00042: 42 0.442394 0.496451 2.00000000 :BAN00043: 43 0.452410 0.530017 2.00000000 :BAN00044: 44 0.460542 0.547932 1.98170011 :BAN00045: 45 0.496398 0.558927 1.93241995 :BAN00046: 46 0.498366 0.558927 1.90558855 :BAN00047: 47 0.516149 0.658496 0.09587634 :BAN00048: 48 0.519707 0.681887 0.08441504 :BAN00049: 49 0.595438 0.754772 0.00000000 :BAN00050: 50 0.595895 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835015 0.00000000 :BAN00052: 52 0.783111 0.836227 0.00000000 :BAN00053: 53 0.821897 0.841622 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3106 1.2908 1.1596 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1287 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.990903 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890593 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209020 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498981 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370857 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842241850 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241810468 Ry :2S 001: 2S -59.165262490 Ry :2PP001: 2P* -50.867567614 Ry :2P 001: 2P -49.950136705 Ry :3S 001: 3S -5.833950743 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.392 0.000 0.000 -585.392 :1S 002: 1S -860.074109964 Ry :2S 002: 2S -108.206329290 Ry :2PP002: 2P* -96.562909603 Ry :2P 002: 2P -93.875621905 Ry :3S 002: 3S -12.963146529 Ry :3PP002: 3P* -9.052103214 Ry :3P 002: 3P -8.683051418 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736362 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.401 0.000 0.000 -763.401 :1S 004: 1S -2844.676076139 Ry :2S 004: 2S -451.660244380 Ry :2PP004: 2P* -425.874552668 Ry :2P 004: 2P -395.509199773 Ry :3S 004: 3S -95.665041205 Ry :3PP004: 3P* -84.799084546 Ry :3P 004: 3P -78.880595833 Ry :3DD004: 3D* -59.858766416 Ry :3D 004: 3D -58.592606676 Ry :4S 004: 4S -18.370899372 Ry :4PP004: 4P* -14.374089217 Ry :4P 004: 4P -13.116325638 Ry :4DD004: 4D* -6.567905584 Ry :4D 004: 4D -6.349790158 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842515 0.000000 14883.133605 14888.976120 :RTO002: 2 39.261689 0.000000 34991.573166 35030.834855 :RTO003: 3 15.200785 0.000000 304.050002 319.250787 :RTO004: 4 321.196092 0.000000 350518.818476 350840.014568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213278 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213541 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0005650 for atom 1 spin 1) 0.0001659 :BIG check (qbig,qrms,qtot) 0.188D-03 0.201D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.307D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.153D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.253D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 1.0062 Expected 0.0366 Next 0.0351 All 1.0064 :INFO : Bounds 0.496D-01 0.200D+00 0.285D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.900 RED 1.006 PRED 0.037 NEXT 0.035 :INFO : DMIXM and Projections 0.496D-01 0.351D-01 :DIRP : |BROYD|= 0.216D-04 |PRATT|= 0.648D-04 ANGLE= 130.7 DEGREES :DIRB : |BROYD|= 0.621D-04 |PRATT|= 0.427D-03 ANGLE= 139.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964951 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.529 0.000 0.000 155.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83889 *10**21 V / m**2 V20 TOT/SRF= 0.72650 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41945 0.00000 0.00000 -0.41945 0.00000 0.00000 0.00000 -0.41945 0.00000 0.00000 -0.41945 0.00000 0.00000 0.00000 0.83889 0.00000 0.00000 0.83889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94511 *10**21 V / m**2 V20 TOT/SRF= -1.68451 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97255 0.00000 0.00000 0.97255 0.00000 0.00000 0.00000 0.97255 0.00000 0.00000 0.97255 0.00000 0.00000 0.00000 -1.94511 0.00000 0.00000 -1.94511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07895 *10**21 V / m**2 V20 TOT/SRF= 0.93440 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38084 *10**21 V / m**2 V20 TOT/SRF= 2.92789 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69042 0.00000 0.00000 -1.69042 0.00000 0.00000 0.00000 -1.69042 0.00000 0.00000 -1.69042 0.00000 0.00000 0.00000 3.38084 0.00000 0.00000 3.38084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.930 0.000 0.000 740.930 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.784 0.000 0.000 884.784 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216174E-02 :DEN : DENSITY INTEGRALS = -19163.385578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04904 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451173 -3.3451173 -3.3410126 -3.3410126 -3.3351891 :EIG00006: -3.3343170 -1.9699555 -1.9697133 -1.9691326 -1.9691326 :EIG00011: -1.9690757 -1.9690757 -1.9689691 -1.9689492 -1.9680937 :EIG00016: -1.9680482 -1.7317969 -1.7151248 -0.7946946 -0.6966268 :EIG00021: -0.5456115 -0.5456115 -0.5190839 -0.5105480 -0.5105480 :EIG00026: -0.4260152 -0.2543302 -0.1731363 0.2467177 0.2830230 :EIG00031: 0.2857016 0.3035549 0.3035549 0.3386477 0.3386477 :EIG00036: 0.3438932 0.3945106 0.4135508 0.4135508 0.4139918 :EIG00041: 0.4139918 0.4920128 0.5300123 0.5306137 0.5574324 :EIG00046: 0.5574324 0.5723933 0.6798138 0.7547724 0.7547724 :EIG00051: 0.7580848 0.7831120 0.8341590 0.8354770 0.8365011 :EIG00056: 0.8476710 0.8476710 0.8567126 0.8567126 0.8584938 :EIG00061: 0.8619679 0.8664625 0.8664625 0.8738077 0.8823213 :EIG00066: 0.8823213 0.8997482 0.9360128 0.9628716 0.9929402 :EIG00071: 1.0102265 1.0599820 1.0797199 1.0869569 1.0869569 :EIG00076: 1.1075527 1.1075527 1.1827940 1.2506557 1.2506557 :EIG00081: 1.2673815 1.3575408 1.4378003 1.4616426 1.4616426 :EIG00086: 1.5270404 1.5308634 1.5705378 1.5767569 1.5767569 :EIG00091: 1.6784515 1.6784515 1.6930787 1.7609126 1.8689615 :EIG00096: 1.9086358 1.9086358 1.9480466 1.9673819 1.9673819 :EIG00101: 1.9685390 1.9909371 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370287 0.421610 2.00000000 :BAN00039: 39 0.378818 0.441329 2.00000000 :BAN00040: 40 0.401059 0.443150 2.00000000 :BAN00041: 41 0.413570 0.460300 2.00000000 :BAN00042: 42 0.442394 0.496452 2.00000000 :BAN00043: 43 0.452410 0.530015 2.00000000 :BAN00044: 44 0.460542 0.547932 1.98169872 :BAN00045: 45 0.496397 0.558927 1.93242017 :BAN00046: 46 0.498365 0.558927 1.90558652 :BAN00047: 47 0.516148 0.658496 0.09587763 :BAN00048: 48 0.519706 0.681887 0.08441696 :BAN00049: 49 0.595437 0.754772 0.00000000 :BAN00050: 50 0.595894 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835015 0.00000000 :BAN00052: 52 0.783112 0.836227 0.00000000 :BAN00053: 53 0.821897 0.841623 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3106 1.2908 1.1596 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1287 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.991750 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890570 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498979 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370875 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842282565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241811910 Ry :2S 001: 2S -59.165264087 Ry :2PP001: 2P* -50.867569202 Ry :2P 001: 2P -49.950138293 Ry :3S 001: 3S -5.833951766 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.397 0.000 0.000 -585.397 :1S 002: 1S -860.074111390 Ry :2S 002: 2S -108.206330616 Ry :2PP002: 2P* -96.562910951 Ry :2P 002: 2P -93.875623250 Ry :3S 002: 3S -12.963147468 Ry :3PP002: 3P* -9.052104148 Ry :3P 002: 3P -8.683052345 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545737753 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.387 0.000 0.000 -763.387 :1S 004: 1S -2844.676075375 Ry :2S 004: 2S -451.660243598 Ry :2PP004: 2P* -425.874551892 Ry :2P 004: 2P -395.509198995 Ry :3S 004: 3S -95.665040377 Ry :3PP004: 3P* -84.799083721 Ry :3P 004: 3P -78.880595006 Ry :3DD004: 3D* -59.858765594 Ry :3D 004: 3D -58.592605854 Ry :4S 004: 4S -18.370898587 Ry :4PP004: 4P* -14.374088438 Ry :4P 004: 4P -13.116324866 Ry :4DD004: 4D* -6.567904832 Ry :4D 004: 4D -6.349789408 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842515 0.000000 14883.133531 14888.976045 :RTO002: 2 39.261705 0.000000 34991.573221 35030.834926 :RTO003: 3 15.200788 0.000000 304.050003 319.250792 :RTO004: 4 321.196060 0.000000 350518.818222 350840.014282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213300 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964951 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0005711 for atom 1 spin 1) 0.0001674 :BIG check (qbig,qrms,qtot) 0.190D-03 0.203D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.312D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.279D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.501D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.237D+01 :INFO : Block 5 0.250D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 1.0137 Expected 0.0351 Next 0.0323 All 1.0123 :INFO : Bounds 0.490D-01 0.200D+00 0.310D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 1.014 PRED 0.035 NEXT 0.032 :INFO : DMIXM and Projections 0.490D-01 0.323D-01 :DIRP : |BROYD|= 0.452D-04 |PRATT|= 0.663D-04 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.427D-03 ANGLE= 139.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.533 0.000 0.000 155.533 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.533 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.533000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83762 *10**21 V / m**2 V20 TOT/SRF= 0.72540 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41881 0.00000 0.00000 -0.41881 0.00000 0.00000 0.00000 -0.41881 0.00000 0.00000 -0.41881 0.00000 0.00000 0.00000 0.83762 0.00000 0.00000 0.83762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94581 *10**21 V / m**2 V20 TOT/SRF= -1.68512 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97290 0.00000 0.00000 0.97290 0.00000 0.00000 0.00000 0.97290 0.00000 0.00000 0.97290 0.00000 0.00000 0.00000 -1.94581 0.00000 0.00000 -1.94581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07896 *10**21 V / m**2 V20 TOT/SRF= 0.93440 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 1.07896 0.00000 0.00000 1.07896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89505E-01 :EFG004: EFG = 3.38101 *10**21 V / m**2 V20 TOT/SRF= 2.92804 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69051 0.00000 0.00000 -1.69051 0.00000 0.00000 0.00000 -1.69051 0.00000 0.00000 -1.69051 0.00000 0.00000 0.00000 3.38101 0.00000 0.00000 3.38101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.920 0.000 0.000 740.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.759 0.000 0.000 884.759 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653621E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653621E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216172E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216172E-02 :DEN : DENSITY INTEGRALS = -19163.385458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04904 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451209 -3.3451209 -3.3410163 -3.3410163 -3.3351871 :EIG00006: -3.3343149 -1.9699573 -1.9697151 -1.9691343 -1.9691343 :EIG00011: -1.9690774 -1.9690774 -1.9689709 -1.9689510 -1.9680953 :EIG00016: -1.9680499 -1.7317962 -1.7151241 -0.7946943 -0.6966266 :EIG00021: -0.5456109 -0.5456109 -0.5190832 -0.5105474 -0.5105474 :EIG00026: -0.4260147 -0.2543305 -0.1731366 0.2467174 0.2830228 :EIG00031: 0.2857019 0.3035552 0.3035552 0.3386479 0.3386479 :EIG00036: 0.3438919 0.3945072 0.4135510 0.4135510 0.4139916 :EIG00041: 0.4139916 0.4920141 0.5300086 0.5306146 0.5574323 :EIG00046: 0.5574323 0.5723893 0.6798137 0.7547723 0.7547723 :EIG00051: 0.7580856 0.7831129 0.8341598 0.8354756 0.8365015 :EIG00056: 0.8476717 0.8476717 0.8567133 0.8567133 0.8584946 :EIG00061: 0.8619686 0.8664633 0.8664633 0.8738084 0.8823220 :EIG00066: 0.8823220 0.8997487 0.9360136 0.9628721 0.9929412 :EIG00071: 1.0102271 1.0599825 1.0797203 1.0869568 1.0869568 :EIG00076: 1.1075533 1.1075533 1.1827943 1.2506558 1.2506558 :EIG00081: 1.2673825 1.3575408 1.4378001 1.4616427 1.4616427 :EIG00086: 1.5270398 1.5308639 1.5705382 1.5767573 1.5767573 :EIG00091: 1.6784517 1.6784517 1.6930791 1.7609131 1.8689622 :EIG00096: 1.9086365 1.9086365 1.9480475 1.9673820 1.9673820 :EIG00101: 1.9685396 1.9909369 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370287 0.421611 2.00000000 :BAN00039: 39 0.378817 0.441329 2.00000000 :BAN00040: 40 0.401060 0.443150 2.00000000 :BAN00041: 41 0.413570 0.460298 2.00000000 :BAN00042: 42 0.442394 0.496453 2.00000000 :BAN00043: 43 0.452409 0.530011 2.00000000 :BAN00044: 44 0.460541 0.547933 1.98169593 :BAN00045: 45 0.496394 0.558927 1.93242033 :BAN00046: 46 0.498364 0.558927 1.90558234 :BAN00047: 47 0.516146 0.658495 0.09588040 :BAN00048: 48 0.519705 0.681886 0.08442100 :BAN00049: 49 0.595435 0.754772 0.00000000 :BAN00050: 50 0.595892 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835016 0.00000000 :BAN00052: 52 0.783113 0.836228 0.00000000 :BAN00053: 53 0.821898 0.841623 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3106 1.2908 1.1596 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1287 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.993511 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890535 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498977 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370894 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842341417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241814497 Ry :2S 001: 2S -59.165267134 Ry :2PP001: 2P* -50.867572216 Ry :2P 001: 2P -49.950141309 Ry :3S 001: 3S -5.833953619 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.391 0.000 0.000 -585.391 :1S 002: 1S -860.074113975 Ry :2S 002: 2S -108.206333025 Ry :2PP002: 2P* -96.562913395 Ry :2P 002: 2P -93.875625689 Ry :3S 002: 3S -12.963149277 Ry :3PP002: 3P* -9.052105949 Ry :3P 002: 3P -8.683054132 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545737679 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.357 0.000 0.000 -763.357 :1S 004: 1S -2844.676074555 Ry :2S 004: 2S -451.660242757 Ry :2PP004: 2P* -425.874551059 Ry :2P 004: 2P -395.509198160 Ry :3S 004: 3S -95.665039462 Ry :3PP004: 3P* -84.799082809 Ry :3P 004: 3P -78.880594092 Ry :3DD004: 3D* -59.858764690 Ry :3D 004: 3D -58.592604948 Ry :4S 004: 4S -18.370897682 Ry :4PP004: 4P* -14.374087538 Ry :4P 004: 4P -13.116323972 Ry :4DD004: 4D* -6.567903956 Ry :4D 004: 4D -6.349788534 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842511 0.000000 14883.133367 14888.975878 :RTO002: 2 39.261739 0.000000 34991.573311 35030.835050 :RTO003: 3 15.200789 0.000000 304.050005 319.250793 :RTO004: 4 321.196036 0.000000 350518.817733 350840.013769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213302 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964665 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000637 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000206 :DIS : CHARGE DISTANCE ( 0.0005838 for atom 1 spin 1) 0.0001712 :BIG check (qbig,qrms,qtot) 0.195D-03 0.208D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.322D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.286D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.248D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0279 Expected 0.0323 Next 0.0301 All 1.0253 :INFO : Bounds 0.478D-01 0.200D+00 0.332D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.067 RED 1.028 PRED 0.032 NEXT 0.030 :INFO : DMIXM and Projections 0.478D-01 0.301D-01 :DIRP : |BROYD|= 0.424D-04 |PRATT|= 0.681D-04 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.428D-03 ANGLE= 141.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443581 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.529 0.000 0.000 155.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83629 *10**21 V / m**2 V20 TOT/SRF= 0.72425 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41815 0.00000 0.00000 -0.41815 0.00000 0.00000 0.00000 -0.41815 0.00000 0.00000 -0.41815 0.00000 0.00000 0.00000 0.83629 0.00000 0.00000 0.83629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94624 *10**21 V / m**2 V20 TOT/SRF= -1.68549 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97312 0.00000 0.00000 0.97312 0.00000 0.00000 0.00000 0.97312 0.00000 0.00000 0.97312 0.00000 0.00000 0.00000 -1.94624 0.00000 0.00000 -1.94624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07895 *10**21 V / m**2 V20 TOT/SRF= 0.93440 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89505E-01 :EFG004: EFG = 3.38107 *10**21 V / m**2 V20 TOT/SRF= 2.92810 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69054 0.00000 0.00000 -1.69054 0.00000 0.00000 0.00000 -1.69054 0.00000 0.00000 -1.69054 0.00000 0.00000 0.00000 3.38107 0.00000 0.00000 3.38107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.919 0.000 0.000 740.919 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.738 0.000 0.000 884.738 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653624E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653624E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216177E-02 :DEN : DENSITY INTEGRALS = -19163.385242 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04904 -0.28846 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451253 -3.3451253 -3.3410207 -3.3410207 -3.3351855 :EIG00006: -3.3343134 -1.9699597 -1.9697176 -1.9691367 -1.9691367 :EIG00011: -1.9690799 -1.9690799 -1.9689734 -1.9689535 -1.9680977 :EIG00016: -1.9680523 -1.7317958 -1.7151237 -0.7946935 -0.6966256 :EIG00021: -0.5456105 -0.5456105 -0.5190828 -0.5105470 -0.5105470 :EIG00026: -0.4260142 -0.2543315 -0.1731378 0.2467173 0.2830220 :EIG00031: 0.2857027 0.3035560 0.3035560 0.3386474 0.3386474 :EIG00036: 0.3438903 0.3945031 0.4135518 0.4135518 0.4139908 :EIG00041: 0.4139908 0.4920147 0.5300041 0.5306148 0.5574315 :EIG00046: 0.5574315 0.5723844 0.6798133 0.7547716 0.7547716 :EIG00051: 0.7580860 0.7831134 0.8341603 0.8354735 0.8365014 :EIG00056: 0.8476722 0.8476722 0.8567138 0.8567138 0.8584951 :EIG00061: 0.8619690 0.8664638 0.8664638 0.8738088 0.8823225 :EIG00066: 0.8823225 0.8997490 0.9360140 0.9628723 0.9929419 :EIG00071: 1.0102274 1.0599826 1.0797204 1.0869564 1.0869564 :EIG00076: 1.1075535 1.1075535 1.1827944 1.2506556 1.2506556 :EIG00081: 1.2673831 1.3575403 1.4377994 1.4616422 1.4616422 :EIG00086: 1.5270385 1.5308639 1.5705378 1.5767571 1.5767571 :EIG00091: 1.6784516 1.6784516 1.6930788 1.7609131 1.8689626 :EIG00096: 1.9086366 1.9086366 1.9480479 1.9673816 1.9673816 :EIG00101: 1.9685397 1.9909363 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370285 0.421611 2.00000000 :BAN00039: 39 0.378816 0.441328 2.00000000 :BAN00040: 40 0.401060 0.443149 2.00000000 :BAN00041: 41 0.413571 0.460295 2.00000000 :BAN00042: 42 0.442392 0.496453 2.00000000 :BAN00043: 43 0.452408 0.530007 2.00000000 :BAN00044: 44 0.460540 0.547933 1.98169516 :BAN00045: 45 0.496391 0.558926 1.93242440 :BAN00046: 46 0.498363 0.558926 1.90558447 :BAN00047: 47 0.516143 0.658494 0.09588628 :BAN00048: 48 0.519704 0.681886 0.08442753 :BAN00049: 49 0.595432 0.754772 0.00000000 :BAN00050: 50 0.595889 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835016 0.00000000 :BAN00052: 52 0.783113 0.836229 0.00000000 :BAN00053: 53 0.821899 0.841624 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3106 1.2908 1.1596 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1287 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.995333 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890487 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209023 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370897 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842435805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241817582 Ry :2S 001: 2S -59.165270709 Ry :2PP001: 2P* -50.867575750 Ry :2P 001: 2P -49.950144847 Ry :3S 001: 3S -5.833956148 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.390 0.000 0.000 -585.390 :1S 002: 1S -860.074117221 Ry :2S 002: 2S -108.206335980 Ry :2PP002: 2P* -96.562916396 Ry :2P 002: 2P -93.875628684 Ry :3S 002: 3S -12.963151780 Ry :3PP002: 3P* -9.052108445 Ry :3P 002: 3P -8.683056620 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736033 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.336 0.000 0.000 -763.336 :1S 004: 1S -2844.676073968 Ry :2S 004: 2S -451.660242201 Ry :2PP004: 2P* -425.874550500 Ry :2P 004: 2P -395.509197602 Ry :3S 004: 3S -95.665038921 Ry :3PP004: 3P* -84.799082268 Ry :3P 004: 3P -78.880593551 Ry :3DD004: 3D* -59.858764149 Ry :3D 004: 3D -58.592604407 Ry :4S 004: 4S -18.370897151 Ry :4PP004: 4P* -14.374087009 Ry :4P 004: 4P -13.116323445 Ry :4DD004: 4D* -6.567903435 Ry :4D 004: 4D -6.349788015 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842509 0.000000 14883.133350 14888.975859 :RTO002: 2 39.261778 0.000000 34991.573403 35030.835181 :RTO003: 3 15.200785 0.000000 304.050004 319.250790 :RTO004: 4 321.196026 0.000000 350518.817498 350840.013524 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213276 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000669 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0005975 for atom 1 spin 1) 0.0001762 :BIG check (qbig,qrms,qtot) 0.199D-03 0.213D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10911 DISTAN 0.331D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.498D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.248D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 1.0279 Expected 0.0301 Next 0.0296 All 1.0262 :INFO : Bounds 0.466D-01 0.200D+00 0.337D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.153 RED 1.028 PRED 0.030 NEXT 0.030 :INFO : DMIXM and Projections 0.466D-01 0.296D-01 :DIRP : |BROYD|= 0.150D-05 |PRATT|= 0.697D-04 ANGLE= 69.1 DEGREES :DIRB : |BROYD|= 0.301D-05 |PRATT|= 0.428D-03 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443583 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.529 0.000 0.000 155.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83633 *10**21 V / m**2 V20 TOT/SRF= 0.72428 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41816 0.00000 0.00000 -0.41816 0.00000 0.00000 0.00000 -0.41816 0.00000 0.00000 -0.41816 0.00000 0.00000 0.00000 0.83633 0.00000 0.00000 0.83633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94623 *10**21 V / m**2 V20 TOT/SRF= -1.68549 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97312 0.00000 0.00000 0.97312 0.00000 0.00000 0.00000 0.97312 0.00000 0.00000 0.97312 0.00000 0.00000 0.00000 -1.94623 0.00000 0.00000 -1.94623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07895 *10**21 V / m**2 V20 TOT/SRF= 0.93440 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89505E-01 :EFG004: EFG = 3.38107 *10**21 V / m**2 V20 TOT/SRF= 2.92809 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69053 0.00000 0.00000 -1.69053 0.00000 0.00000 0.00000 -1.69053 0.00000 0.00000 -1.69053 0.00000 0.00000 0.00000 3.38107 0.00000 0.00000 3.38107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.920 0.000 0.000 740.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.738 0.000 0.000 884.738 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586722E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586722E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653624E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653624E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216177E-02 :DEN : DENSITY INTEGRALS = -19163.385245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04904 -0.28846 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451252 -3.3451252 -3.3410207 -3.3410207 -3.3351856 :EIG00006: -3.3343135 -1.9699597 -1.9697176 -1.9691367 -1.9691367 :EIG00011: -1.9690799 -1.9690799 -1.9689734 -1.9689535 -1.9680977 :EIG00016: -1.9680523 -1.7317958 -1.7151237 -0.7946935 -0.6966256 :EIG00021: -0.5456104 -0.5456104 -0.5190828 -0.5105469 -0.5105469 :EIG00026: -0.4260142 -0.2543315 -0.1731378 0.2467173 0.2830220 :EIG00031: 0.2857027 0.3035560 0.3035560 0.3386474 0.3386474 :EIG00036: 0.3438903 0.3945031 0.4135517 0.4135517 0.4139908 :EIG00041: 0.4139908 0.4920146 0.5300041 0.5306148 0.5574314 :EIG00046: 0.5574314 0.5723845 0.6798133 0.7547716 0.7547716 :EIG00051: 0.7580860 0.7831134 0.8341603 0.8354736 0.8365014 :EIG00056: 0.8476722 0.8476722 0.8567138 0.8567138 0.8584951 :EIG00061: 0.8619690 0.8664638 0.8664638 0.8738088 0.8823226 :EIG00066: 0.8823226 0.8997490 0.9360141 0.9628723 0.9929419 :EIG00071: 1.0102274 1.0599826 1.0797204 1.0869564 1.0869564 :EIG00076: 1.1075535 1.1075535 1.1827944 1.2506556 1.2506556 :EIG00081: 1.2673831 1.3575403 1.4377994 1.4616423 1.4616423 :EIG00086: 1.5270385 1.5308640 1.5705378 1.5767571 1.5767571 :EIG00091: 1.6784516 1.6784516 1.6930788 1.7609131 1.8689625 :EIG00096: 1.9086365 1.9086365 1.9480479 1.9673816 1.9673816 :EIG00101: 1.9685397 1.9909364 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370285 0.421611 2.00000000 :BAN00039: 39 0.378816 0.441328 2.00000000 :BAN00040: 40 0.401060 0.443149 2.00000000 :BAN00041: 41 0.413571 0.460295 2.00000000 :BAN00042: 42 0.442392 0.496453 2.00000000 :BAN00043: 43 0.452408 0.530007 2.00000000 :BAN00044: 44 0.460540 0.547933 1.98169536 :BAN00045: 45 0.496391 0.558926 1.93242468 :BAN00046: 46 0.498363 0.558926 1.90558499 :BAN00047: 47 0.516143 0.658494 0.09588640 :BAN00048: 48 0.519704 0.681886 0.08442758 :BAN00049: 49 0.595432 0.754772 0.00000000 :BAN00050: 50 0.595889 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835016 0.00000000 :BAN00052: 52 0.783113 0.836229 0.00000000 :BAN00053: 53 0.821899 0.841624 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3106 1.2908 1.1596 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1287 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.995294 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890486 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209023 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370897 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842436627 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241817556 Ry :2S 001: 2S -59.165270692 Ry :2PP001: 2P* -50.867575731 Ry :2P 001: 2P -49.950144828 Ry :3S 001: 3S -5.833956164 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.391 0.000 0.000 -585.391 :1S 002: 1S -860.074117220 Ry :2S 002: 2S -108.206335981 Ry :2PP002: 2P* -96.562916397 Ry :2P 002: 2P -93.875628685 Ry :3S 002: 3S -12.963151785 Ry :3PP002: 3P* -9.052108450 Ry :3P 002: 3P -8.683056624 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736173 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.336 0.000 0.000 -763.336 :1S 004: 1S -2844.676073904 Ry :2S 004: 2S -451.660242140 Ry :2PP004: 2P* -425.874550438 Ry :2P 004: 2P -395.509197540 Ry :3S 004: 3S -95.665038864 Ry :3PP004: 3P* -84.799082211 Ry :3P 004: 3P -78.880593494 Ry :3DD004: 3D* -59.858764091 Ry :3D 004: 3D -58.592604350 Ry :4S 004: 4S -18.370897104 Ry :4PP004: 4P* -14.374086962 Ry :4P 004: 4P -13.116323398 Ry :4DD004: 4D* -6.567903390 Ry :4D 004: 4D -6.349787970 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842509 0.000000 14883.133354 14888.975863 :RTO002: 2 39.261778 0.000000 34991.573400 35030.835178 :RTO003: 3 15.200786 0.000000 304.050005 319.250790 :RTO004: 4 321.196024 0.000000 350518.817513 350840.013537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234165 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213278 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964949 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000669 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0005975 for atom 1 spin 1) 0.0001761 :BIG check (qbig,qrms,qtot) 0.199D-03 0.213D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10911 DISTAN 0.331D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.261D+01 :INFO : Block 5 0.247D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9996 Expected 0.0296 Next 0.0253 All 0.9997 :INFO : Bounds 0.466D-01 0.200D+00 0.395D+01 0.466D-01 :DIRM : MEMORY 8/8 RESCALE 4.245 RED 1.000 PRED 0.030 NEXT 0.025 :INFO : DMIXM and Projections 0.466D-01 0.253D-01 :DIRP : |BROYD|= 0.686D-04 |PRATT|= 0.713D-04 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.324D-03 |PRATT|= 0.428D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.529 0.000 0.000 155.529 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.529 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83802 *10**21 V / m**2 V20 TOT/SRF= 0.72575 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41901 0.00000 0.00000 -0.41901 0.00000 0.00000 0.00000 -0.41901 0.00000 0.00000 -0.41901 0.00000 0.00000 0.00000 0.83802 0.00000 0.00000 0.83802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94567 *10**21 V / m**2 V20 TOT/SRF= -1.68500 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97283 0.00000 0.00000 0.97283 0.00000 0.00000 0.00000 0.97283 0.00000 0.00000 0.97283 0.00000 0.00000 0.00000 -1.94567 0.00000 0.00000 -1.94567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07899 *10**21 V / m**2 V20 TOT/SRF= 0.93443 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07899 0.00000 0.00000 1.07899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89503E-01 :EFG004: EFG = 3.38121 *10**21 V / m**2 V20 TOT/SRF= 2.92821 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69060 0.00000 0.00000 -1.69060 0.00000 0.00000 0.00000 -1.69060 0.00000 0.00000 -1.69060 0.00000 0.00000 0.00000 3.38121 0.00000 0.00000 3.38121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.902 0.000 0.000 740.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.806 0.000 0.000 884.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586712E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586712E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653631E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216176E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216176E-02 :DEN : DENSITY INTEGRALS = -19163.385769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451144 -3.3451144 -3.3410098 -3.3410098 -3.3351847 :EIG00006: -3.3343126 -1.9699519 -1.9697098 -1.9691291 -1.9691291 :EIG00011: -1.9690722 -1.9690722 -1.9689655 -1.9689456 -1.9680902 :EIG00016: -1.9680448 -1.7317978 -1.7151257 -0.7946955 -0.6966278 :EIG00021: -0.5456125 -0.5456125 -0.5190847 -0.5105489 -0.5105489 :EIG00026: -0.4260158 -0.2543280 -0.1731338 0.2467176 0.2830250 :EIG00031: 0.2857007 0.3035540 0.3035540 0.3386504 0.3386504 :EIG00036: 0.3438943 0.3945130 0.4135503 0.4135503 0.4139945 :EIG00041: 0.4139945 0.4920166 0.5300147 0.5306169 0.5574353 :EIG00046: 0.5574353 0.5723960 0.6798148 0.7547749 0.7547749 :EIG00051: 0.7580856 0.7831121 0.8341578 0.8354786 0.8365020 :EIG00056: 0.8476700 0.8476700 0.8567119 0.8567119 0.8584931 :EIG00061: 0.8619676 0.8664617 0.8664617 0.8738070 0.8823204 :EIG00066: 0.8823204 0.8997475 0.9360127 0.9628711 0.9929406 :EIG00071: 1.0102256 1.0599831 1.0797203 1.0869574 1.0869574 :EIG00076: 1.1075528 1.1075528 1.1827941 1.2506564 1.2506564 :EIG00081: 1.2673822 1.3575414 1.4378016 1.4616432 1.4616432 :EIG00086: 1.5270423 1.5308636 1.5705396 1.5767581 1.5767581 :EIG00091: 1.6784518 1.6784518 1.6930802 1.7609138 1.8689622 :EIG00096: 1.9086369 1.9086369 1.9480473 1.9673826 1.9673826 :EIG00101: 1.9685395 1.9909369 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421610 2.00000000 :BAN00039: 39 0.378821 0.441332 2.00000000 :BAN00040: 40 0.401059 0.443153 2.00000000 :BAN00041: 41 0.413569 0.460302 2.00000000 :BAN00042: 42 0.442397 0.496455 2.00000000 :BAN00043: 43 0.452412 0.530017 2.00000000 :BAN00044: 44 0.460543 0.547935 1.98169999 :BAN00045: 45 0.496399 0.558930 1.93242259 :BAN00046: 46 0.498368 0.558930 1.90559104 :BAN00047: 47 0.516150 0.658498 0.09588186 :BAN00048: 48 0.519709 0.681888 0.08442191 :BAN00049: 49 0.595440 0.754775 0.00000000 :BAN00050: 50 0.595897 0.754775 0.00000000 :BAN00051: 51 0.744228 0.835014 0.00000000 :BAN00052: 52 0.783112 0.836226 0.00000000 :BAN00053: 53 0.821897 0.841622 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048322 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3106 1.2908 1.1596 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1286 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.992329 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824176 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0179 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.890664 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208998 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498983 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370935 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842126252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241811622 Ry :2S 001: 2S -59.165262129 Ry :2PP001: 2P* -50.867567462 Ry :2P 001: 2P -49.950136534 Ry :3S 001: 3S -5.833948338 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.379 0.000 0.000 -585.379 :1S 002: 1S -860.074107896 Ry :2S 002: 2S -108.206327484 Ry :2PP002: 2P* -96.562907788 Ry :2P 002: 2P -93.875620091 Ry :3S 002: 3S -12.963143887 Ry :3PP002: 3P* -9.052100569 Ry :3P 002: 3P -8.683048758 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545737039 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.388 0.000 0.000 -763.388 :1S 004: 1S -2844.676077551 Ry :2S 004: 2S -451.660245563 Ry :2PP004: 2P* -425.874553914 Ry :2P 004: 2P -395.509200998 Ry :3S 004: 3S -95.665041842 Ry :3PP004: 3P* -84.799085212 Ry :3P 004: 3P -78.880596472 Ry :3DD004: 3D* -59.858767131 Ry :3D 004: 3D -58.592607381 Ry :4S 004: 4S -18.370899596 Ry :4PP004: 4P* -14.374089439 Ry :4P 004: 4P -13.116325852 Ry :4DD004: 4D* -6.567905805 Ry :4D 004: 4D -6.349790378 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842509 0.000000 14883.133062 14888.975571 :RTO002: 2 39.261658 0.000000 34991.573335 35030.834993 :RTO003: 3 15.200783 0.000000 304.050004 319.250787 :RTO004: 4 321.196075 0.000000 350518.816921 350840.012996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234153 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213304 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000573 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0005568 for atom 1 spin 1) 0.0001619 :BIG check (qbig,qrms,qtot) 0.186D-03 0.198D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10910 DISTAN 0.313D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.477D+00 :INFO : Block 3 0.198D+01 :INFO : Block 4 0.339D+01 :INFO : Block 5 0.354D+01 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.9428 Expected 0.0253 Next 0.1584 All 0.9409 :INFO : Bounds 0.495D-01 0.200D+00 0.631D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 5.023 RED 0.943 PRED 0.025 NEXT 0.158 :INFO : DMIXM and Projections 0.495D-01 0.158D+00 :DIRP : |BROYD|= 0.134D-02 |PRATT|= 0.847D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.472D-02 |PRATT|= 0.431D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470899 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234773 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.523 0.000 0.000 155.523 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.418 0.000 0.000 121.418 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.523 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.418 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.418000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87560 *10**21 V / m**2 V20 TOT/SRF= 0.75829 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43780 0.00000 0.00000 -0.43780 0.00000 0.00000 0.00000 -0.43780 0.00000 0.00000 -0.43780 0.00000 0.00000 0.00000 0.87560 0.00000 0.00000 0.87560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.93123 *10**21 V / m**2 V20 TOT/SRF= -1.67249 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96561 0.00000 0.00000 0.96561 0.00000 0.00000 0.00000 0.96561 0.00000 0.00000 0.96561 0.00000 0.00000 0.00000 -1.93123 0.00000 0.00000 -1.93123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07927 *10**21 V / m**2 V20 TOT/SRF= 0.93468 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 1.07927 0.00000 0.00000 1.07927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.38083 *10**21 V / m**2 V20 TOT/SRF= 2.92789 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69042 0.00000 0.00000 -1.69042 0.00000 0.00000 0.00000 -1.69042 0.00000 0.00000 -1.69042 0.00000 0.00000 0.00000 3.38083 0.00000 0.00000 3.38083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.830 0.000 0.000 740.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.178 0.000 0.000 885.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216117E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216117E-02 :DEN : DENSITY INTEGRALS = -19163.393154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449619 -3.3449619 -3.3408569 -3.3408569 -3.3352151 :EIG00006: -3.3343430 -1.9698746 -1.9696324 -1.9690544 -1.9690544 :EIG00011: -1.9689976 -1.9689976 -1.9688878 -1.9688679 -1.9680171 :EIG00016: -1.9679716 -1.7318120 -1.7151398 -0.7947109 -0.6966443 :EIG00021: -0.5456264 -0.5456264 -0.5190982 -0.5105626 -0.5105626 :EIG00026: -0.4260276 -0.2542958 -0.1730978 0.2467289 0.2830519 :EIG00031: 0.2856852 0.3035400 0.3035400 0.3386728 0.3386728 :EIG00036: 0.3439509 0.3946520 0.4135402 0.4135402 0.4140255 :EIG00041: 0.4140255 0.4920114 0.5301666 0.5306190 0.5574687 :EIG00046: 0.5574687 0.5725614 0.6798309 0.7548028 0.7548028 :EIG00051: 0.7580768 0.7830969 0.8341412 0.8355465 0.8365047 :EIG00056: 0.8476552 0.8476552 0.8566976 0.8566976 0.8584784 :EIG00061: 0.8619561 0.8664472 0.8664472 0.8737956 0.8823051 :EIG00066: 0.8823051 0.8997374 0.9360005 0.9628648 0.9929228 :EIG00071: 1.0102137 1.0599831 1.0797182 1.0869718 1.0869718 :EIG00076: 1.1075473 1.1075473 1.1827923 1.2506653 1.2506653 :EIG00081: 1.2673656 1.3575555 1.4378236 1.4616556 1.4616556 :EIG00086: 1.5270850 1.5308598 1.5705491 1.5767648 1.5767648 :EIG00091: 1.6784556 1.6784556 1.6930876 1.7609181 1.8689520 :EIG00096: 1.9086343 1.9086343 1.9480361 1.9673936 1.9673936 :EIG00101: 1.9685358 1.9909542 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370330 0.421632 2.00000000 :BAN00039: 39 0.378873 0.441367 2.00000000 :BAN00040: 40 0.401049 0.443181 2.00000000 :BAN00041: 41 0.413559 0.460401 2.00000000 :BAN00042: 42 0.442441 0.496451 2.00000000 :BAN00043: 43 0.452446 0.530169 2.00000000 :BAN00044: 44 0.460572 0.547940 1.98178663 :BAN00045: 45 0.496507 0.558962 1.93240679 :BAN00046: 46 0.498432 0.558962 1.90571394 :BAN00047: 47 0.516248 0.658535 0.09579200 :BAN00048: 48 0.519771 0.681913 0.08430064 :BAN00049: 49 0.595536 0.754803 0.00000000 :BAN00050: 50 0.595992 0.754803 0.00000000 :BAN00051: 51 0.744253 0.835001 0.00000000 :BAN00052: 52 0.783097 0.836210 0.00000000 :BAN00053: 53 0.821886 0.841607 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2901 1.1591 2.4400 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1282 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.936243 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824188 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0179 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9688 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.892934 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208807 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499037 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371014 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838620496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742244296 = 26.2120972356 sum_i Sigma_oo(i)*n(i)/2= 82.1184685489 *n/2= 82.112837697 :EORB -0.64246543631 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241710229 Ry :2S 001: 2S -59.165135924 Ry :2PP001: 2P* -50.867443662 Ry :2P 001: 2P -49.950012535 Ry :3S 001: 3S -5.833852110 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.324 0.000 0.000 -585.324 :1S 002: 1S -860.074014165 Ry :2S 002: 2S -108.206242302 Ry :2PP002: 2P* -96.562821410 Ry :2P 002: 2P -93.875533872 Ry :3S 002: 3S -12.963066446 Ry :3PP002: 3P* -9.052023278 Ry :3P 002: 3P -8.682971637 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545748868 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.733 0.000 0.000 -763.733 :1S 004: 1S -2844.676100972 Ry :2S 004: 2S -451.660267460 Ry :2PP004: 2P* -425.874576115 Ry :2P 004: 2P -395.509223089 Ry :3S 004: 3S -95.665061433 Ry :3PP004: 3P* -84.799104915 Ry :3P 004: 3P -78.880616061 Ry :3DD004: 3D* -59.858787009 Ry :3D 004: 3D -58.592627219 Ry :4S 004: 4S -18.370916914 Ry :4PP004: 4P* -14.374106677 Ry :4P 004: 4P -13.116342969 Ry :4DD004: 4D* -6.567922665 Ry :4D 004: 4D -6.349807195 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842568 0.000000 14883.131558 14888.974126 :RTO002: 2 39.260391 0.000000 34991.571328 35030.831719 :RTO003: 3 15.200794 0.000000 304.049991 319.250784 :RTO004: 4 321.196558 0.000000 350518.817451 350840.014009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213640 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470899 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234773 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000120 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0000485 for atom 1 spin 1) 0.0000316 :BIG check (qbig,qrms,qtot) 0.162D-04 0.245D-04 0.316D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10948 DISTAN 0.103D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.340D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.491D+00 :INFO : Block 3 0.163D+01 :INFO : Block 4 0.291D+01 :INFO : Block 5 0.249D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.2481 Expected 0.1584 Next 0.9559 All 0.1350 :INFO : Bounds 0.990D-01 0.200D+00 0.105D+00 0.990D-01 :DIRM : MEMORY 8/8 RESCALE 4.612 RED 0.248 PRED 0.158 NEXT 0.956 :INFO : DMIXM and Projections 0.990D-01 0.956D+00 :DIRP : |BROYD|= 0.757D-04 |PRATT|= 0.511D-04 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.116D-03 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231788 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234759 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.506 0.000 0.000 155.506 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.445 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.506 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.445000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87624 *10**21 V / m**2 V20 TOT/SRF= 0.75885 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43812 0.00000 0.00000 -0.43812 0.00000 0.00000 0.00000 -0.43812 0.00000 0.00000 -0.43812 0.00000 0.00000 0.00000 0.87624 0.00000 0.00000 0.87624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93076 *10**21 V / m**2 V20 TOT/SRF= -1.67209 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96538 0.00000 0.00000 0.96538 0.00000 0.00000 0.00000 0.96538 0.00000 0.00000 0.96538 0.00000 0.00000 0.00000 -1.93076 0.00000 0.00000 -1.93076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07929 *10**21 V / m**2 V20 TOT/SRF= 0.93469 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 1.07929 0.00000 0.00000 1.07929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38124 *10**21 V / m**2 V20 TOT/SRF= 2.92824 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69062 0.00000 0.00000 -1.69062 0.00000 0.00000 0.00000 -1.69062 0.00000 0.00000 -1.69062 0.00000 0.00000 0.00000 3.38124 0.00000 0.00000 3.38124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.811 0.000 0.000 740.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.964 0.000 0.000 884.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653635E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :DEN : DENSITY INTEGRALS = -19163.393363 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449652 -3.3449652 -3.3408602 -3.3408602 -3.3352240 :EIG00006: -3.3343520 -1.9698806 -1.9696385 -1.9690606 -1.9690606 :EIG00011: -1.9690037 -1.9690037 -1.9688938 -1.9688739 -1.9680233 :EIG00016: -1.9679779 -1.7318063 -1.7151341 -0.7947050 -0.6966377 :EIG00021: -0.5456209 -0.5456209 -0.5190934 -0.5105572 -0.5105572 :EIG00026: -0.4260228 -0.2542986 -0.1731008 0.2467320 0.2830486 :EIG00031: 0.2856911 0.3035457 0.3035457 0.3386691 0.3386691 :EIG00036: 0.3439503 0.3946492 0.4135452 0.4135452 0.4140215 :EIG00041: 0.4140215 0.4920050 0.5301637 0.5306140 0.5574636 :EIG00046: 0.5574636 0.5725588 0.6798309 0.7547995 0.7547995 :EIG00051: 0.7580782 0.7831004 0.8341483 0.8355446 0.8365048 :EIG00056: 0.8476618 0.8476618 0.8567036 0.8567036 0.8584846 :EIG00061: 0.8619607 0.8664536 0.8664536 0.8738018 0.8823119 :EIG00066: 0.8823119 0.8997416 0.9360051 0.9628688 0.9929258 :EIG00071: 1.0102185 1.0599829 1.0797200 1.0869729 1.0869729 :EIG00076: 1.1075499 1.1075499 1.1827941 1.2506664 1.2506664 :EIG00081: 1.2673673 1.3575555 1.4378221 1.4616565 1.4616565 :EIG00086: 1.5270826 1.5308618 1.5705466 1.5767639 1.5767639 :EIG00091: 1.6784579 1.6784579 1.6930849 1.7609183 1.8689519 :EIG00096: 1.9086338 1.9086338 1.9480378 1.9673940 1.9673940 :EIG00101: 1.9685374 1.9909571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370329 0.421629 2.00000000 :BAN00039: 39 0.378869 0.441363 2.00000000 :BAN00040: 40 0.401055 0.443176 2.00000000 :BAN00041: 41 0.413564 0.460397 2.00000000 :BAN00042: 42 0.442437 0.496444 2.00000000 :BAN00043: 43 0.452445 0.530166 2.00000000 :BAN00044: 44 0.460571 0.547935 1.98178822 :BAN00045: 45 0.496503 0.558958 1.93241087 :BAN00046: 46 0.498427 0.558958 1.90571817 :BAN00047: 47 0.516245 0.658532 0.09578852 :BAN00048: 48 0.519767 0.681913 0.08429422 :BAN00049: 49 0.595532 0.754800 0.00000000 :BAN00050: 50 0.595988 0.754800 0.00000000 :BAN00051: 51 0.744251 0.835007 0.00000000 :BAN00052: 52 0.783100 0.836217 0.00000000 :BAN00053: 53 0.821890 0.841614 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.002306 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824029 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885209 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209237 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499097 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370779 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840227708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241719230 Ry :2S 001: 2S -59.165143031 Ry :2PP001: 2P* -50.867451013 Ry :2P 001: 2P -49.950019865 Ry :3S 001: 3S -5.833857305 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.304 0.000 0.000 -585.304 :1S 002: 1S -860.074023795 Ry :2S 002: 2S -108.206251365 Ry :2PP002: 2P* -96.562830603 Ry :2P 002: 2P -93.875543047 Ry :3S 002: 3S -12.963072803 Ry :3PP002: 3P* -9.052029595 Ry :3P 002: 3P -8.682977895 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545741556 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.539 0.000 0.000 -763.539 :1S 004: 1S -2844.676092148 Ry :2S 004: 2S -451.660258817 Ry :2PP004: 2P* -425.874567442 Ry :2P 004: 2P -395.509214429 Ry :3S 004: 3S -95.665053070 Ry :3PP004: 3P* -84.799096538 Ry :3P 004: 3P -78.880607702 Ry :3DD004: 3D* -59.858778609 Ry :3D 004: 3D -58.592618825 Ry :4S 004: 4S -18.370909242 Ry :4PP004: 4P* -14.374099048 Ry :4P 004: 4P -13.116335397 Ry :4DD004: 4D* -6.567915228 Ry :4D 004: 4D -6.349799779 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842227 0.000000 14883.131377 14888.973605 :RTO002: 2 39.259393 0.000000 34991.571627 35030.831021 :RTO003: 3 15.200791 0.000000 304.049992 319.250783 :RTO004: 4 321.196269 0.000000 350518.816520 350840.012789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231788 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234759 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000630 :DIS : CHARGE DISTANCE ( 0.0007510 for atom 1 spin 1) 0.0002536 :BIG check (qbig,qrms,qtot) 0.250D-03 0.275D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10944 DISTAN 0.326D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.287D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.494D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.298D+01 :INFO : Block 5 0.238D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 6.3799 Expected 0.9559 Next 0.1253 All 7.7103 :INFO : Bounds 0.495D-01 0.200D+00 0.798D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.611 RED 6.380 PRED 0.956 NEXT 0.125 :INFO : DMIXM and Projections 0.495D-01 0.125D+00 :DIRP : |BROYD|= 0.418D-04 |PRATT|= 0.810D-04 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.782D-04 |PRATT|= 0.447D-03 ANGLE= 94.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234788 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455289 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.507 0.000 0.000 155.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.425 0.000 0.000 121.425 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.425 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.425000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87650 *10**21 V / m**2 V20 TOT/SRF= 0.75907 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43825 0.00000 0.00000 -0.43825 0.00000 0.00000 0.00000 -0.43825 0.00000 0.00000 -0.43825 0.00000 0.00000 0.00000 0.87650 0.00000 0.00000 0.87650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.93076 *10**21 V / m**2 V20 TOT/SRF= -1.67209 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96538 0.00000 0.00000 0.96538 0.00000 0.00000 0.00000 0.96538 0.00000 0.00000 0.96538 0.00000 0.00000 0.00000 -1.93076 0.00000 0.00000 -1.93076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07929 *10**21 V / m**2 V20 TOT/SRF= 0.93469 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 1.07929 0.00000 0.00000 1.07929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89492E-01 :EFG004: EFG = 3.38103 *10**21 V / m**2 V20 TOT/SRF= 2.92805 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69051 0.00000 0.00000 -1.69051 0.00000 0.00000 0.00000 -1.69051 0.00000 0.00000 -1.69051 0.00000 0.00000 0.00000 3.38103 0.00000 0.00000 3.38103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.819 0.000 0.000 740.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.083 0.000 0.000 885.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989607E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989607E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216114E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216114E-02 :DEN : DENSITY INTEGRALS = -19163.393386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449609 -3.3449609 -3.3408558 -3.3408558 -3.3352197 :EIG00006: -3.3343476 -1.9698762 -1.9696340 -1.9690561 -1.9690561 :EIG00011: -1.9689992 -1.9689992 -1.9688893 -1.9688694 -1.9680188 :EIG00016: -1.9679734 -1.7318096 -1.7151373 -0.7947083 -0.6966415 :EIG00021: -0.5456240 -0.5456240 -0.5190962 -0.5105603 -0.5105603 :EIG00026: -0.4260255 -0.2542965 -0.1730986 0.2467306 0.2830508 :EIG00031: 0.2856878 0.3035425 0.3035425 0.3386714 0.3386714 :EIG00036: 0.3439516 0.3946530 0.4135424 0.4135424 0.4140241 :EIG00041: 0.4140241 0.4920084 0.5301678 0.5306167 0.5574669 :EIG00046: 0.5574669 0.5725630 0.6798312 0.7548018 0.7548018 :EIG00051: 0.7580774 0.7830983 0.8341443 0.8355467 0.8365048 :EIG00056: 0.8476581 0.8476581 0.8567002 0.8567002 0.8584811 :EIG00061: 0.8619581 0.8664500 0.8664500 0.8737984 0.8823081 :EIG00066: 0.8823081 0.8997393 0.9360025 0.9628666 0.9929240 :EIG00071: 1.0102158 1.0599830 1.0797190 1.0869725 1.0869725 :EIG00076: 1.1075485 1.1075485 1.1827931 1.2506660 1.2506660 :EIG00081: 1.2673661 1.3575558 1.4378233 1.4616562 1.4616562 :EIG00086: 1.5270846 1.5308607 1.5705481 1.5767645 1.5767645 :EIG00091: 1.6784567 1.6784567 1.6930864 1.7609183 1.8689518 :EIG00096: 1.9086340 1.9086340 1.9480367 1.9673940 1.9673940 :EIG00101: 1.9685365 1.9909559 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370330 0.421632 2.00000000 :BAN00039: 39 0.378872 0.441366 2.00000000 :BAN00040: 40 0.401052 0.443179 2.00000000 :BAN00041: 41 0.413561 0.460401 2.00000000 :BAN00042: 42 0.442440 0.496447 2.00000000 :BAN00043: 43 0.452446 0.530170 2.00000000 :BAN00044: 44 0.460572 0.547938 1.98178820 :BAN00045: 45 0.496507 0.558961 1.93240735 :BAN00046: 46 0.498431 0.558961 1.90571606 :BAN00047: 47 0.516248 0.658534 0.09578803 :BAN00048: 48 0.519770 0.681913 0.08429495 :BAN00049: 49 0.595535 0.754802 0.00000000 :BAN00050: 50 0.595992 0.754802 0.00000000 :BAN00051: 51 0.744252 0.835004 0.00000000 :BAN00052: 52 0.783098 0.836213 0.00000000 :BAN00053: 53 0.821888 0.841610 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.002418 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9688 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885271 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209216 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499102 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370748 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840105458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241712770 Ry :2S 001: 2S -59.165137085 Ry :2PP001: 2P* -50.867444987 Ry :2P 001: 2P -49.950013846 Ry :3S 001: 3S -5.833852863 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.313 0.000 0.000 -585.313 :1S 002: 1S -860.074017217 Ry :2S 002: 2S -108.206245221 Ry :2PP002: 2P* -96.562824373 Ry :2P 002: 2P -93.875536829 Ry :3S 002: 3S -12.963068162 Ry :3PP002: 3P* -9.052024977 Ry :3P 002: 3P -8.682973310 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545745512 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.646 0.000 0.000 -763.646 :1S 004: 1S -2844.676097122 Ry :2S 004: 2S -451.660263669 Ry :2PP004: 2P* -425.874572314 Ry :2P 004: 2P -395.509219292 Ry :3S 004: 3S -95.665057737 Ry :3PP004: 3P* -84.799101214 Ry :3P 004: 3P -78.880612367 Ry :3DD004: 3D* -59.858783300 Ry :3D 004: 3D -58.592623513 Ry :4S 004: 4S -18.370913512 Ry :4PP004: 4P* -14.374103295 Ry :4P 004: 4P -13.116339612 Ry :4DD004: 4D* -6.567919370 Ry :4D 004: 4D -6.349803909 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842218 0.000000 14883.131442 14888.973660 :RTO002: 2 39.259336 0.000000 34991.571445 35030.830780 :RTO003: 3 15.200795 0.000000 304.049991 319.250786 :RTO004: 4 321.196350 0.000000 350518.816992 350840.013343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213714 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234788 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0007687 for atom 1 spin 1) 0.0002605 :BIG check (qbig,qrms,qtot) 0.256D-03 0.281D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10947 DISTAN 0.328D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.497D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.304D+01 :INFO : Block 5 0.227D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0139 Expected 0.1253 Next 0.0728 All 1.0205 :INFO : Bounds 0.485D-01 0.200D+00 0.137D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.611 RED 1.014 PRED 0.125 NEXT 0.073 :INFO : DMIXM and Projections 0.485D-01 0.728D-01 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.799D-04 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.443D-03 |PRATT|= 0.447D-03 ANGLE= 88.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455283 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.506 0.000 0.000 155.506 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.437 0.000 0.000 121.437 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.506 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.437 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.437000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.87745 *10**21 V / m**2 V20 TOT/SRF= 0.75990 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43873 0.00000 0.00000 -0.43873 0.00000 0.00000 0.00000 -0.43873 0.00000 0.00000 -0.43873 0.00000 0.00000 0.00000 0.87745 0.00000 0.00000 0.87745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92986 *10**21 V / m**2 V20 TOT/SRF= -1.67131 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96493 0.00000 0.00000 0.96493 0.00000 0.00000 0.00000 0.96493 0.00000 0.00000 0.96493 0.00000 0.00000 0.00000 -1.92986 0.00000 0.00000 -1.92986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07932 *10**21 V / m**2 V20 TOT/SRF= 0.93472 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07932 0.00000 0.00000 1.07932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89501E-01 :EFG004: EFG = 3.38196 *10**21 V / m**2 V20 TOT/SRF= 2.92886 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69098 0.00000 0.00000 -1.69098 0.00000 0.00000 0.00000 -1.69098 0.00000 0.00000 -1.69098 0.00000 0.00000 0.00000 3.38196 0.00000 0.00000 3.38196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.726 0.000 0.000 740.726 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.625 0.000 0.000 884.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587560E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653642E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653642E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216104E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216104E-02 :DEN : DENSITY INTEGRALS = -19163.393688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449669 -3.3449669 -3.3408619 -3.3408619 -3.3352360 :EIG00006: -3.3343639 -1.9698913 -1.9696491 -1.9690716 -1.9690716 :EIG00011: -1.9690147 -1.9690147 -1.9689045 -1.9688846 -1.9680344 :EIG00016: -1.9679890 -1.7317980 -1.7151259 -0.7946969 -0.6966289 :EIG00021: -0.5456130 -0.5456130 -0.5190864 -0.5105495 -0.5105495 :EIG00026: -0.4260159 -0.2543024 -0.1731055 0.2467365 0.2830443 :EIG00031: 0.2856989 0.3035534 0.3035534 0.3386645 0.3386645 :EIG00036: 0.3439507 0.3946481 0.4135522 0.4135522 0.4140166 :EIG00041: 0.4140166 0.4919970 0.5301627 0.5306074 0.5574577 :EIG00046: 0.5574577 0.5725585 0.6798309 0.7547952 0.7547952 :EIG00051: 0.7580805 0.7831054 0.8341587 0.8355433 0.8365051 :EIG00056: 0.8476716 0.8476716 0.8567125 0.8567125 0.8584937 :EIG00061: 0.8619676 0.8664631 0.8664631 0.8738110 0.8823220 :EIG00066: 0.8823220 0.8997475 0.9360121 0.9628745 0.9929301 :EIG00071: 1.0102253 1.0599834 1.0797222 1.0869748 1.0869748 :EIG00076: 1.1075539 1.1075539 1.1827966 1.2506681 1.2506681 :EIG00081: 1.2673698 1.3575560 1.4378199 1.4616580 1.4616580 :EIG00086: 1.5270799 1.5308646 1.5705432 1.5767633 1.5767633 :EIG00091: 1.6784610 1.6784610 1.6930819 1.7609191 1.8689520 :EIG00096: 1.9086336 1.9086336 1.9480403 1.9673945 1.9673945 :EIG00101: 1.9685399 1.9909617 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370327 0.421627 2.00000000 :BAN00039: 39 0.378864 0.441357 2.00000000 :BAN00040: 40 0.401062 0.443170 2.00000000 :BAN00041: 41 0.413571 0.460394 2.00000000 :BAN00042: 42 0.442432 0.496436 2.00000000 :BAN00043: 43 0.452443 0.530165 2.00000000 :BAN00044: 44 0.460570 0.547930 1.98179206 :BAN00045: 45 0.496500 0.558952 1.93241536 :BAN00046: 46 0.498422 0.558952 1.90572617 :BAN00047: 47 0.516244 0.658529 0.09578238 :BAN00048: 48 0.519762 0.681913 0.08428404 :BAN00049: 49 0.595528 0.754795 0.00000000 :BAN00050: 50 0.595984 0.754795 0.00000000 :BAN00051: 51 0.744247 0.835016 0.00000000 :BAN00052: 52 0.783105 0.836227 0.00000000 :BAN00053: 53 0.821897 0.841623 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1279 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.998828 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885283 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209283 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499084 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370837 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840378787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241729541 Ry :2S 001: 2S -59.165150683 Ry :2PP001: 2P* -50.867459004 Ry :2P 001: 2P -49.950027827 Ry :3S 001: 3S -5.833862342 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.243 0.000 0.000 -585.243 :1S 002: 1S -860.074040719 Ry :2S 002: 2S -108.206267220 Ry :2PP002: 2P* -96.562846686 Ry :2P 002: 2P -93.875559099 Ry :3S 002: 3S -12.963084114 Ry :3PP002: 3P* -9.052040833 Ry :3P 002: 3P -8.682989033 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545732466 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.228 0.000 0.000 -763.228 :1S 004: 1S -2844.676078768 Ry :2S 004: 2S -451.660245751 Ry :2PP004: 2P* -425.874554322 Ry :2P 004: 2P -395.509201330 Ry :3S 004: 3S -95.665040487 Ry :3PP004: 3P* -84.799083929 Ry :3P 004: 3P -78.880595126 Ry :3DD004: 3D* -59.858765962 Ry :3D 004: 3D -58.592606188 Ry :4S 004: 4S -18.370897756 Ry :4PP004: 4P* -14.374087630 Ry :4P 004: 4P -13.116324066 Ry :4DD004: 4D* -6.567904111 Ry :4D 004: 4D -6.349788694 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842243 0.000000 14883.131101 14888.973344 :RTO002: 2 39.259520 0.000000 34991.572166 35030.831686 :RTO003: 3 15.200784 0.000000 304.049996 319.250780 :RTO004: 4 321.196047 0.000000 350518.815041 350840.011087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000503 :DIS : CHARGE DISTANCE ( 0.0007416 for atom 1 spin 1) 0.0002454 :BIG check (qbig,qrms,qtot) 0.247D-03 0.270D-03 0.245D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10937 DISTAN 0.318D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.280D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.499D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.314D+01 :INFO : Block 5 0.222D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9629 Expected 0.0728 Next 0.0398 All 0.9558 :INFO : Bounds 0.508D-01 0.200D+00 0.251D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.607 RED 0.963 PRED 0.073 NEXT 0.040 :INFO : DMIXM and Projections 0.508D-01 0.398D-01 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.811D-04 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.447D-03 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234530 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965082 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.483 0.000 0.000 155.483 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.483 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.483000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.87643 *10**21 V / m**2 V20 TOT/SRF= 0.75901 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43822 0.00000 0.00000 -0.43822 0.00000 0.00000 0.00000 -0.43822 0.00000 0.00000 -0.43822 0.00000 0.00000 0.00000 0.87643 0.00000 0.00000 0.87643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92946 *10**21 V / m**2 V20 TOT/SRF= -1.67096 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96473 0.00000 0.00000 0.96473 0.00000 0.00000 0.00000 0.96473 0.00000 0.00000 0.96473 0.00000 0.00000 0.00000 -1.92946 0.00000 0.00000 -1.92946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07933 *10**21 V / m**2 V20 TOT/SRF= 0.93473 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07933 0.00000 0.00000 1.07933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38271 *10**21 V / m**2 V20 TOT/SRF= 2.92951 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69135 0.00000 0.00000 -1.69135 0.00000 0.00000 0.00000 -1.69135 0.00000 0.00000 -1.69135 0.00000 0.00000 0.00000 3.38271 0.00000 0.00000 3.38271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.503 0.000 0.000 740.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.386 0.000 0.000 884.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216101E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216101E-02 :DEN : DENSITY INTEGRALS = -19163.393475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449664 -3.3449664 -3.3408614 -3.3408614 -3.3352354 :EIG00006: -3.3343634 -1.9699058 -1.9696637 -1.9690863 -1.9690863 :EIG00011: -1.9690295 -1.9690295 -1.9689190 -1.9688991 -1.9680492 :EIG00016: -1.9680038 -1.7317936 -1.7151214 -0.7946942 -0.6966265 :EIG00021: -0.5456092 -0.5456092 -0.5190825 -0.5105456 -0.5105456 :EIG00026: -0.4260128 -0.2543048 -0.1731100 0.2467375 0.2830421 :EIG00031: 0.2857010 0.3035558 0.3035558 0.3386642 0.3386642 :EIG00036: 0.3439514 0.3946491 0.4135545 0.4135545 0.4140154 :EIG00041: 0.4140154 0.4919980 0.5301636 0.5306070 0.5574580 :EIG00046: 0.5574580 0.5725593 0.6798297 0.7547930 0.7547930 :EIG00051: 0.7580824 0.7831083 0.8341643 0.8355438 0.8365058 :EIG00056: 0.8476768 0.8476768 0.8567174 0.8567174 0.8584987 :EIG00061: 0.8619718 0.8664685 0.8664685 0.8738157 0.8823275 :EIG00066: 0.8823275 0.8997497 0.9360168 0.9628770 0.9929331 :EIG00071: 1.0102281 1.0599855 1.0797220 1.0869758 1.0869758 :EIG00076: 1.1075562 1.1075562 1.1827972 1.2506682 1.2506682 :EIG00081: 1.2673718 1.3575566 1.4378172 1.4616585 1.4616585 :EIG00086: 1.5270789 1.5308653 1.5705419 1.5767648 1.5767648 :EIG00091: 1.6784614 1.6784614 1.6930835 1.7609200 1.8689534 :EIG00096: 1.9086349 1.9086349 1.9480420 1.9673939 1.9673939 :EIG00101: 1.9685416 1.9909640 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370326 0.421626 2.00000000 :BAN00039: 39 0.378863 0.441357 2.00000000 :BAN00040: 40 0.401065 0.443171 2.00000000 :BAN00041: 41 0.413573 0.460395 2.00000000 :BAN00042: 42 0.442433 0.496437 2.00000000 :BAN00043: 43 0.452441 0.530166 2.00000000 :BAN00044: 44 0.460568 0.547929 1.98179313 :BAN00045: 45 0.496501 0.558952 1.93241309 :BAN00046: 46 0.498423 0.558952 1.90572762 :BAN00047: 47 0.516244 0.658528 0.09578175 :BAN00048: 48 0.519762 0.681911 0.08428441 :BAN00049: 49 0.595529 0.754793 0.00000000 :BAN00050: 50 0.595985 0.754793 0.00000000 :BAN00051: 51 0.744245 0.835021 0.00000000 :BAN00052: 52 0.783108 0.836232 0.00000000 :BAN00053: 53 0.821901 0.841629 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.998835 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885592 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209303 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499076 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370757 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840586710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241730817 Ry :2S 001: 2S -59.165152516 Ry :2PP001: 2P* -50.867460795 Ry :2P 001: 2P -49.950029621 Ry :3S 001: 3S -5.833861986 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.109 0.000 0.000 -585.109 :1S 002: 1S -860.074061659 Ry :2S 002: 2S -108.206286502 Ry :2PP002: 2P* -96.562866245 Ry :2P 002: 2P -93.875578618 Ry :3S 002: 3S -12.963099394 Ry :3PP002: 3P* -9.052056032 Ry :3P 002: 3P -8.683004137 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545732993 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.001 0.000 0.000 -763.001 :1S 004: 1S -2844.676070213 Ry :2S 004: 2S -451.660237614 Ry :2PP004: 2P* -425.874546107 Ry :2P 004: 2P -395.509193144 Ry :3S 004: 3S -95.665032974 Ry :3PP004: 3P* -84.799076386 Ry :3P 004: 3P -78.880587617 Ry :3DD004: 3D* -59.858758371 Ry :3D 004: 3D -58.592598609 Ry :4S 004: 4S -18.370891099 Ry :4PP004: 4P* -14.374081016 Ry :4P 004: 4P -13.116317512 Ry :4DD004: 4D* -6.567897701 Ry :4D 004: 4D -6.349782307 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842206 0.000000 14883.131097 14888.973303 :RTO002: 2 39.259726 0.000000 34991.572894 35030.832620 :RTO003: 3 15.200790 0.000000 304.050003 319.250793 :RTO004: 4 321.195882 0.000000 350518.814038 350840.009921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213584 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234530 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965082 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000431 :DIS : CHARGE DISTANCE ( 0.0007434 for atom 1 spin 1) 0.0002354 :BIG check (qbig,qrms,qtot) 0.248D-03 0.268D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.299D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.281D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.501D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.323D+01 :INFO : Block 5 0.218D+01 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.9711 Expected 0.0398 Next 0.0362 All 1.0007 :INFO : Bounds 0.507D-01 0.200D+00 0.276D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.617 RED 0.971 PRED 0.040 NEXT 0.036 :INFO : DMIXM and Projections 0.507D-01 0.362D-01 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.762D-04 ANGLE= 72.5 DEGREES :DIRB : |BROYD|= 0.570D-04 |PRATT|= 0.447D-03 ANGLE= 81.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455295 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.394 0.000 0.000 155.394 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.394 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.394000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87621 *10**21 V / m**2 V20 TOT/SRF= 0.75882 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43811 0.00000 0.00000 -0.43811 0.00000 0.00000 0.00000 -0.43811 0.00000 0.00000 -0.43811 0.00000 0.00000 0.00000 0.87621 0.00000 0.00000 0.87621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92932 *10**21 V / m**2 V20 TOT/SRF= -1.67084 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96466 0.00000 0.00000 0.96466 0.00000 0.00000 0.00000 0.96466 0.00000 0.00000 0.96466 0.00000 0.00000 0.00000 -1.92932 0.00000 0.00000 -1.92932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07933 *10**21 V / m**2 V20 TOT/SRF= 0.93472 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07933 0.00000 0.00000 1.07933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38285 *10**21 V / m**2 V20 TOT/SRF= 2.92963 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69142 0.00000 0.00000 -1.69142 0.00000 0.00000 0.00000 -1.69142 0.00000 0.00000 -1.69142 0.00000 0.00000 0.00000 3.38285 0.00000 0.00000 3.38285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.456 0.000 0.000 740.456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.362 0.000 0.000 884.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587382E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587382E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653654E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653654E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216102E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216102E-02 :DEN : DENSITY INTEGRALS = -19163.393400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04892 -0.28831 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449661 -3.3449661 -3.3408611 -3.3408611 -3.3352352 :EIG00006: -3.3343631 -1.9699075 -1.9696654 -1.9690881 -1.9690881 :EIG00011: -1.9690312 -1.9690312 -1.9689207 -1.9689008 -1.9680509 :EIG00016: -1.9680055 -1.7317934 -1.7151212 -0.7946944 -0.6966267 :EIG00021: -0.5456091 -0.5456091 -0.5190823 -0.5105455 -0.5105455 :EIG00026: -0.4260127 -0.2543049 -0.1731105 0.2467373 0.2830420 :EIG00031: 0.2857008 0.3035556 0.3035556 0.3386644 0.3386644 :EIG00036: 0.3439516 0.3946496 0.4135544 0.4135544 0.4140155 :EIG00041: 0.4140155 0.4919984 0.5301640 0.5306071 0.5574583 :EIG00046: 0.5574583 0.5725597 0.6798294 0.7547928 0.7547928 :EIG00051: 0.7580825 0.7831084 0.8341645 0.8355442 0.8365060 :EIG00056: 0.8476770 0.8476770 0.8567176 0.8567176 0.8584989 :EIG00061: 0.8619720 0.8664688 0.8664688 0.8738159 0.8823277 :EIG00066: 0.8823277 0.8997496 0.9360171 0.9628770 0.9929332 :EIG00071: 1.0102281 1.0599859 1.0797218 1.0869759 1.0869759 :EIG00076: 1.1075564 1.1075564 1.1827972 1.2506681 1.2506681 :EIG00081: 1.2673719 1.3575567 1.4378168 1.4616586 1.4616586 :EIG00086: 1.5270790 1.5308653 1.5705419 1.5767652 1.5767652 :EIG00091: 1.6784612 1.6784612 1.6930841 1.7609201 1.8689536 :EIG00096: 1.9086351 1.9086351 1.9480421 1.9673938 1.9673938 :EIG00101: 1.9685418 1.9909641 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370326 0.421626 2.00000000 :BAN00039: 39 0.378864 0.441358 2.00000000 :BAN00040: 40 0.401065 0.443172 2.00000000 :BAN00041: 41 0.413573 0.460395 2.00000000 :BAN00042: 42 0.442433 0.496437 2.00000000 :BAN00043: 43 0.452441 0.530167 2.00000000 :BAN00044: 44 0.460568 0.547929 1.98179344 :BAN00045: 45 0.496501 0.558953 1.93241246 :BAN00046: 46 0.498423 0.558953 1.90572793 :BAN00047: 47 0.516244 0.658528 0.09578166 :BAN00048: 48 0.519763 0.681911 0.08428451 :BAN00049: 49 0.595529 0.754793 0.00000000 :BAN00050: 50 0.595985 0.754793 0.00000000 :BAN00051: 51 0.744245 0.835021 0.00000000 :BAN00052: 52 0.783108 0.836233 0.00000000 :BAN00053: 53 0.821901 0.841629 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.998854 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885649 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209303 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499076 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370738 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840614188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241730620 Ry :2S 001: 2S -59.165152679 Ry :2PP001: 2P* -50.867460918 Ry :2P 001: 2P -49.950029748 Ry :3S 001: 3S -5.833861765 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.082 0.000 0.000 -585.082 :1S 002: 1S -860.074063704 Ry :2S 002: 2S -108.206288404 Ry :2PP002: 2P* -96.562868162 Ry :2P 002: 2P -93.875580533 Ry :3S 002: 3S -12.963101187 Ry :3PP002: 3P* -9.052057817 Ry :3P 002: 3P -8.683005917 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545734087 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.977 0.000 0.000 -762.977 :1S 004: 1S -2844.676069811 Ry :2S 004: 2S -451.660237273 Ry :2PP004: 2P* -425.874545754 Ry :2P 004: 2P -395.509192796 Ry :3S 004: 3S -95.665032712 Ry :3PP004: 3P* -84.799076120 Ry :3P 004: 3P -78.880587354 Ry :3DD004: 3D* -59.858758100 Ry :3D 004: 3D -58.592598339 Ry :4S 004: 4S -18.370890851 Ry :4PP004: 4P* -14.374080767 Ry :4P 004: 4P -13.116317262 Ry :4DD004: 4D* -6.567897451 Ry :4D 004: 4D -6.349782057 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842197 0.000000 14883.131143 14888.973340 :RTO002: 2 39.259754 0.000000 34991.573034 35030.832788 :RTO003: 3 15.200792 0.000000 304.050004 319.250796 :RTO004: 4 321.195871 0.000000 350518.813952 350840.009823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466821 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213594 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000425 :DIS : CHARGE DISTANCE ( 0.0007425 for atom 1 spin 1) 0.0002337 :BIG check (qbig,qrms,qtot) 0.248D-03 0.268D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.295D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.281D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.332D+01 :INFO : Block 5 0.215D+01 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 0.9940 Expected 0.0362 Next 0.0168 All 0.9996 :INFO : Bounds 0.507D-01 0.200D+00 0.595D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.632 RED 0.994 PRED 0.036 NEXT 0.017 :INFO : DMIXM and Projections 0.507D-01 0.168D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.755D-04 ANGLE= 74.9 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.447D-03 ANGLE= 77.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455294 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.374 0.000 0.000 155.374 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.374 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.374000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87616 *10**21 V / m**2 V20 TOT/SRF= 0.75878 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43808 0.00000 0.00000 -0.43808 0.00000 0.00000 0.00000 -0.43808 0.00000 0.00000 -0.43808 0.00000 0.00000 0.00000 0.87616 0.00000 0.00000 0.87616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92834 *10**21 V / m**2 V20 TOT/SRF= -1.66999 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96417 0.00000 0.00000 0.96417 0.00000 0.00000 0.00000 0.96417 0.00000 0.00000 0.96417 0.00000 0.00000 0.00000 -1.92834 0.00000 0.00000 -1.92834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07931 *10**21 V / m**2 V20 TOT/SRF= 0.93471 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07931 0.00000 0.00000 1.07931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89502E-01 :EFG004: EFG = 3.38312 *10**21 V / m**2 V20 TOT/SRF= 2.92987 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69156 0.00000 0.00000 -1.69156 0.00000 0.00000 0.00000 -1.69156 0.00000 0.00000 -1.69156 0.00000 0.00000 0.00000 3.38312 0.00000 0.00000 3.38312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.377 0.000 0.000 740.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.462 0.000 0.000 884.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988583E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988583E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216118E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216118E-02 :DEN : DENSITY INTEGRALS = -19163.393101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04891 -0.28831 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449656 -3.3449656 -3.3408606 -3.3408606 -3.3352374 :EIG00006: -3.3343653 -1.9699013 -1.9696592 -1.9690820 -1.9690820 :EIG00011: -1.9690252 -1.9690252 -1.9689145 -1.9688946 -1.9680449 :EIG00016: -1.9679995 -1.7317971 -1.7151249 -0.7946980 -0.6966308 :EIG00021: -0.5456125 -0.5456125 -0.5190854 -0.5105489 -0.5105489 :EIG00026: -0.4260158 -0.2543022 -0.1731080 0.2467357 0.2830434 :EIG00031: 0.2856972 0.3035522 0.3035522 0.3386651 0.3386651 :EIG00036: 0.3439523 0.3946519 0.4135509 0.4135509 0.4140172 :EIG00041: 0.4140172 0.4919978 0.5301657 0.5306065 0.5574589 :EIG00046: 0.5574589 0.5725611 0.6798293 0.7547929 0.7547929 :EIG00051: 0.7580808 0.7831057 0.8341595 0.8355457 0.8365064 :EIG00056: 0.8476722 0.8476722 0.8567131 0.8567131 0.8584943 :EIG00061: 0.8619686 0.8664640 0.8664640 0.8738112 0.8823227 :EIG00066: 0.8823227 0.8997469 0.9360134 0.9628745 0.9929305 :EIG00071: 1.0102251 1.0599859 1.0797203 1.0869757 1.0869757 :EIG00076: 1.1075549 1.1075549 1.1827960 1.2506674 1.2506674 :EIG00081: 1.2673704 1.3575572 1.4378175 1.4616586 1.4616586 :EIG00086: 1.5270807 1.5308642 1.5705438 1.5767659 1.5767659 :EIG00091: 1.6784599 1.6784599 1.6930868 1.7609199 1.8689537 :EIG00096: 1.9086356 1.9086356 1.9480410 1.9673936 1.9673936 :EIG00101: 1.9685414 1.9909626 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370327 0.421629 2.00000000 :BAN00039: 39 0.378866 0.441358 2.00000000 :BAN00040: 40 0.401061 0.443173 2.00000000 :BAN00041: 41 0.413569 0.460397 2.00000000 :BAN00042: 42 0.442434 0.496437 2.00000000 :BAN00043: 43 0.452441 0.530168 2.00000000 :BAN00044: 44 0.460568 0.547928 1.98179556 :BAN00045: 45 0.496503 0.558953 1.93241196 :BAN00046: 46 0.498423 0.558953 1.90573067 :BAN00047: 47 0.516246 0.658528 0.09578014 :BAN00048: 48 0.519763 0.681911 0.08428167 :BAN00049: 49 0.595530 0.754793 0.00000000 :BAN00050: 50 0.595986 0.754793 0.00000000 :BAN00051: 51 0.744245 0.835017 0.00000000 :BAN00052: 52 0.783106 0.836228 0.00000000 :BAN00053: 53 0.821898 0.841624 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.998016 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885665 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209284 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499079 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370714 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840571754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241729798 Ry :2S 001: 2S -59.165153897 Ry :2PP001: 2P* -50.867461892 Ry :2P 001: 2P -49.950030743 Ry :3S 001: 3S -5.833862404 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.042 0.000 0.000 -585.042 :1S 002: 1S -860.074051065 Ry :2S 002: 2S -108.206277031 Ry :2PP002: 2P* -96.562856496 Ry :2P 002: 2P -93.875568905 Ry :3S 002: 3S -12.963094796 Ry :3PP002: 3P* -9.052051475 Ry :3P 002: 3P -8.682999671 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545740816 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.060 0.000 0.000 -763.060 :1S 004: 1S -2844.676077434 Ry :2S 004: 2S -451.660244856 Ry :2PP004: 2P* -425.874553341 Ry :2P 004: 2P -395.509200380 Ry :3S 004: 3S -95.665040124 Ry :3PP004: 3P* -84.799083545 Ry :3P 004: 3P -78.880594758 Ry :3DD004: 3D* -59.858765546 Ry :3D 004: 3D -58.592605779 Ry :4S 004: 4S -18.370897167 Ry :4PP004: 4P* -14.374087011 Ry :4P 004: 4P -13.116323413 Ry :4DD004: 4D* -6.567903397 Ry :4D 004: 4D -6.349787971 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842180 0.000000 14883.131568 14888.973748 :RTO002: 2 39.259700 0.000000 34991.573282 35030.832983 :RTO003: 3 15.200800 0.000000 304.050008 319.250808 :RTO004: 4 321.195994 0.000000 350518.814552 350840.010546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0007237 for atom 1 spin 1) 0.0002308 :BIG check (qbig,qrms,qtot) 0.241D-03 0.261D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.290D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.338D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9828 Expected 0.0168 Next 0.0160 All 0.9823 :INFO : Bounds 0.517D-01 0.200D+00 0.625D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.647 RED 0.983 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.517D-01 0.160D-01 :DIRP : |BROYD|= 0.834D-05 |PRATT|= 0.759D-04 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.133D-04 |PRATT|= 0.447D-03 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470784 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455296 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.335 0.000 0.000 155.335 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.335 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.335000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87619 *10**21 V / m**2 V20 TOT/SRF= 0.75880 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43810 0.00000 0.00000 -0.43810 0.00000 0.00000 0.00000 -0.43810 0.00000 0.00000 -0.43810 0.00000 0.00000 0.00000 0.87619 0.00000 0.00000 0.87619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92824 *10**21 V / m**2 V20 TOT/SRF= -1.66990 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96412 0.00000 0.00000 0.96412 0.00000 0.00000 0.00000 0.96412 0.00000 0.00000 0.96412 0.00000 0.00000 0.00000 -1.92824 0.00000 0.00000 -1.92824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07931 *10**21 V / m**2 V20 TOT/SRF= 0.93471 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07931 0.00000 0.00000 1.07931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89502E-01 :EFG004: EFG = 3.38313 *10**21 V / m**2 V20 TOT/SRF= 2.92987 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69156 0.00000 0.00000 -1.69156 0.00000 0.00000 0.00000 -1.69156 0.00000 0.00000 -1.69156 0.00000 0.00000 0.00000 3.38313 0.00000 0.00000 3.38313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.383 0.000 0.000 740.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.467 0.000 0.000 884.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587373E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653678E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216120E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216120E-02 :DEN : DENSITY INTEGRALS = -19163.393071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04891 -0.28831 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449656 -3.3449656 -3.3408607 -3.3408607 -3.3352378 :EIG00006: -3.3343657 -1.9699013 -1.9696592 -1.9690821 -1.9690821 :EIG00011: -1.9690252 -1.9690252 -1.9689145 -1.9688946 -1.9680450 :EIG00016: -1.9679995 -1.7317973 -1.7151251 -0.7946980 -0.6966307 :EIG00021: -0.5456126 -0.5456126 -0.5190856 -0.5105490 -0.5105490 :EIG00026: -0.4260159 -0.2543022 -0.1731081 0.2467357 0.2830434 :EIG00031: 0.2856973 0.3035522 0.3035522 0.3386650 0.3386650 :EIG00036: 0.3439524 0.3946520 0.4135509 0.4135509 0.4140172 :EIG00041: 0.4140172 0.4919975 0.5301657 0.5306063 0.5574588 :EIG00046: 0.5574588 0.5725611 0.6798292 0.7547927 0.7547927 :EIG00051: 0.7580806 0.7831055 0.8341592 0.8355457 0.8365064 :EIG00056: 0.8476720 0.8476720 0.8567128 0.8567128 0.8584940 :EIG00061: 0.8619684 0.8664637 0.8664637 0.8738109 0.8823224 :EIG00066: 0.8823224 0.8997468 0.9360132 0.9628743 0.9929303 :EIG00071: 1.0102249 1.0599858 1.0797203 1.0869757 1.0869757 :EIG00076: 1.1075549 1.1075549 1.1827959 1.2506674 1.2506674 :EIG00081: 1.2673703 1.3575572 1.4378175 1.4616586 1.4616586 :EIG00086: 1.5270806 1.5308641 1.5705438 1.5767658 1.5767658 :EIG00091: 1.6784598 1.6784598 1.6930868 1.7609199 1.8689537 :EIG00096: 1.9086356 1.9086356 1.9480409 1.9673936 1.9673936 :EIG00101: 1.9685413 1.9909625 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370327 0.421629 2.00000000 :BAN00039: 39 0.378866 0.441358 2.00000000 :BAN00040: 40 0.401061 0.443172 2.00000000 :BAN00041: 41 0.413569 0.460396 2.00000000 :BAN00042: 42 0.442434 0.496436 2.00000000 :BAN00043: 43 0.452441 0.530168 2.00000000 :BAN00044: 44 0.460568 0.547928 1.98179573 :BAN00045: 45 0.496503 0.558953 1.93241202 :BAN00046: 46 0.498423 0.558953 1.90573093 :BAN00047: 47 0.516246 0.658528 0.09577997 :BAN00048: 48 0.519763 0.681911 0.08428135 :BAN00049: 49 0.595530 0.754793 0.00000000 :BAN00050: 50 0.595986 0.754793 0.00000000 :BAN00051: 51 0.744245 0.835016 0.00000000 :BAN00052: 52 0.783105 0.836228 0.00000000 :BAN00053: 53 0.821898 0.841624 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.997917 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885663 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209284 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370712 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840578075 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241729519 Ry :2S 001: 2S -59.165153901 Ry :2PP001: 2P* -50.867461860 Ry :2P 001: 2P -49.950030713 Ry :3S 001: 3S -5.833862586 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.046 0.000 0.000 -585.046 :1S 002: 1S -860.074050881 Ry :2S 002: 2S -108.206276844 Ry :2PP002: 2P* -96.562856304 Ry :2P 002: 2P -93.875568713 Ry :3S 002: 3S -12.963094807 Ry :3PP002: 3P* -9.052051487 Ry :3P 002: 3P -8.682999687 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545740684 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.065 0.000 0.000 -763.065 :1S 004: 1S -2844.676077715 Ry :2S 004: 2S -451.660245157 Ry :2PP004: 2P* -425.874553637 Ry :2P 004: 2P -395.509200678 Ry :3S 004: 3S -95.665040464 Ry :3PP004: 3P* -84.799083883 Ry :3P 004: 3P -78.880595098 Ry :3DD004: 3D* -59.858765881 Ry :3D 004: 3D -58.592606115 Ry :4S 004: 4S -18.370897489 Ry :4PP004: 4P* -14.374087329 Ry :4P 004: 4P -13.116323728 Ry :4DD004: 4D* -6.567903701 Ry :4D 004: 4D -6.349788273 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842179 0.000000 14883.131620 14888.973799 :RTO002: 2 39.259702 0.000000 34991.573304 35030.833006 :RTO003: 3 15.200800 0.000000 304.050007 319.250807 :RTO004: 4 321.196004 0.000000 350518.814647 350840.010650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213635 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965690 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470784 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0007223 for atom 1 spin 1) 0.0002303 :BIG check (qbig,qrms,qtot) 0.241D-03 0.261D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.289D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.345D+01 :INFO : Block 5 0.207D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9977 Expected 0.0160 Next 0.0114 All 0.9983 :INFO : Bounds 0.517D-01 0.200D+00 0.881D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 0.998 PRED 0.016 NEXT 0.011 :INFO : DMIXM and Projections 0.517D-01 0.114D-01 :DIRP : |BROYD|= 0.404D-04 |PRATT|= 0.760D-04 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.788D-04 |PRATT|= 0.447D-03 ANGLE= 66.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.337 0.000 0.000 155.337 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.337 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87641 *10**21 V / m**2 V20 TOT/SRF= 0.75899 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43820 0.00000 0.00000 -0.43820 0.00000 0.00000 0.00000 -0.43820 0.00000 0.00000 -0.43820 0.00000 0.00000 0.00000 0.87641 0.00000 0.00000 0.87641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92767 *10**21 V / m**2 V20 TOT/SRF= -1.66941 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96383 0.00000 0.00000 0.96383 0.00000 0.00000 0.00000 0.96383 0.00000 0.00000 0.96383 0.00000 0.00000 0.00000 -1.92767 0.00000 0.00000 -1.92767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07930 *10**21 V / m**2 V20 TOT/SRF= 0.93470 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 1.07930 0.00000 0.00000 1.07930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89502E-01 :EFG004: EFG = 3.38307 *10**21 V / m**2 V20 TOT/SRF= 2.92983 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69154 0.00000 0.00000 -1.69154 0.00000 0.00000 0.00000 -1.69154 0.00000 0.00000 -1.69154 0.00000 0.00000 0.00000 3.38307 0.00000 0.00000 3.38307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.448 0.000 0.000 740.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.476 0.000 0.000 884.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587437E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587437E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216131E-02 :DEN : DENSITY INTEGRALS = -19163.392919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04891 -0.28830 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449664 -3.3449664 -3.3408614 -3.3408614 -3.3352402 :EIG00006: -3.3343681 -1.9699035 -1.9696613 -1.9690842 -1.9690842 :EIG00011: -1.9690274 -1.9690274 -1.9689166 -1.9688967 -1.9680472 :EIG00016: -1.9680017 -1.7317974 -1.7151252 -0.7946970 -0.6966292 :EIG00021: -0.5456126 -0.5456126 -0.5190857 -0.5105490 -0.5105490 :EIG00026: -0.4260157 -0.2543032 -0.1731093 0.2467362 0.2830425 :EIG00031: 0.2856984 0.3035532 0.3035532 0.3386639 0.3386639 :EIG00036: 0.3439523 0.3946515 0.4135519 0.4135519 0.4140160 :EIG00041: 0.4140160 0.4919957 0.5301652 0.5306048 0.5574576 :EIG00046: 0.5574576 0.5725605 0.6798290 0.7547916 0.7547916 :EIG00051: 0.7580801 0.7831051 0.8341591 0.8355451 0.8365058 :EIG00056: 0.8476717 0.8476717 0.8567125 0.8567125 0.8584937 :EIG00061: 0.8619680 0.8664633 0.8664633 0.8738106 0.8823221 :EIG00066: 0.8823221 0.8997469 0.9360127 0.9628743 0.9929299 :EIG00071: 1.0102250 1.0599854 1.0797202 1.0869755 1.0869755 :EIG00076: 1.1075547 1.1075547 1.1827957 1.2506671 1.2506671 :EIG00081: 1.2673702 1.3575569 1.4378168 1.4616583 1.4616583 :EIG00086: 1.5270799 1.5308639 1.5705430 1.5767655 1.5767655 :EIG00091: 1.6784598 1.6784598 1.6930862 1.7609193 1.8689533 :EIG00096: 1.9086351 1.9086351 1.9480406 1.9673933 1.9673933 :EIG00101: 1.9685411 1.9909626 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370326 0.421628 2.00000000 :BAN00039: 39 0.378864 0.441356 2.00000000 :BAN00040: 40 0.401062 0.443171 2.00000000 :BAN00041: 41 0.413571 0.460396 2.00000000 :BAN00042: 42 0.442433 0.496435 2.00000000 :BAN00043: 43 0.452440 0.530168 2.00000000 :BAN00044: 44 0.460568 0.547927 1.98179568 :BAN00045: 45 0.496502 0.558952 1.93241124 :BAN00046: 46 0.498422 0.558952 1.90572992 :BAN00047: 47 0.516245 0.658527 0.09577806 :BAN00048: 48 0.519762 0.681911 0.08427883 :BAN00049: 49 0.595528 0.754792 0.00000000 :BAN00050: 50 0.595985 0.754792 0.00000000 :BAN00051: 51 0.744243 0.835016 0.00000000 :BAN00052: 52 0.783105 0.836227 0.00000000 :BAN00053: 53 0.821897 0.841624 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1279 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.997395 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885653 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209293 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370698 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840648299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241727785 Ry :2S 001: 2S -59.165153782 Ry :2PP001: 2P* -50.867461523 Ry :2P 001: 2P -49.950030396 Ry :3S 001: 3S -5.833863929 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.090 0.000 0.000 -585.090 :1S 002: 1S -860.074053609 Ry :2S 002: 2S -108.206279114 Ry :2PP002: 2P* -96.562858629 Ry :2P 002: 2P -93.875571032 Ry :3S 002: 3S -12.963097026 Ry :3PP002: 3P* -9.052053705 Ry :3P 002: 3P -8.683001906 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545738092 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.078 0.000 0.000 -763.078 :1S 004: 1S -2844.676077341 Ry :2S 004: 2S -451.660244965 Ry :2PP004: 2P* -425.874553400 Ry :2P 004: 2P -395.509200456 Ry :3S 004: 3S -95.665040654 Ry :3PP004: 3P* -84.799084054 Ry :3P 004: 3P -78.880595286 Ry :3DD004: 3D* -59.858766019 Ry :3D 004: 3D -58.592606259 Ry :4S 004: 4S -18.370897915 Ry :4PP004: 4P* -14.374087753 Ry :4P 004: 4P -13.116324153 Ry :4DD004: 4D* -6.567904113 Ry :4D 004: 4D -6.349788685 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842179 0.000000 14883.131908 14888.974087 :RTO002: 2 39.259734 0.000000 34991.573409 35030.833143 :RTO003: 3 15.200794 0.000000 304.050006 319.250800 :RTO004: 4 321.196036 0.000000 350518.815198 350840.011233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213591 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234445 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000062 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0007158 for atom 1 spin 1) 0.0002267 :BIG check (qbig,qrms,qtot) 0.239D-03 0.258D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.284D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.273D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.358D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.9860 Expected 0.0114 Next 0.0109 All 0.9910 :INFO : Bounds 0.522D-01 0.200D+00 0.914D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.681 RED 0.986 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.522D-01 0.109D-01 :DIRP : |BROYD|= 0.565D-05 |PRATT|= 0.755D-04 ANGLE= 48.8 DEGREES :DIRB : |BROYD|= 0.130D-04 |PRATT|= 0.447D-03 ANGLE= 59.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232457 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234441 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.358 0.000 0.000 155.358 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.358 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.358000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87647 *10**21 V / m**2 V20 TOT/SRF= 0.75905 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43824 0.00000 0.00000 -0.43824 0.00000 0.00000 0.00000 -0.43824 0.00000 0.00000 -0.43824 0.00000 0.00000 0.00000 0.87647 0.00000 0.00000 0.87647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92758 *10**21 V / m**2 V20 TOT/SRF= -1.66933 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96379 0.00000 0.00000 0.96379 0.00000 0.00000 0.00000 0.96379 0.00000 0.00000 0.96379 0.00000 0.00000 0.00000 -1.92758 0.00000 0.00000 -1.92758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07930 *10**21 V / m**2 V20 TOT/SRF= 0.93470 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 1.07930 0.00000 0.00000 1.07930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89502E-01 :EFG004: EFG = 3.38306 *10**21 V / m**2 V20 TOT/SRF= 2.92981 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69153 0.00000 0.00000 -1.69153 0.00000 0.00000 0.00000 -1.69153 0.00000 0.00000 -1.69153 0.00000 0.00000 0.00000 3.38306 0.00000 0.00000 3.38306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.459 0.000 0.000 740.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.478 0.000 0.000 884.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653689E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653689E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216132E-02 :DEN : DENSITY INTEGRALS = -19163.392904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04891 -0.28830 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449665 -3.3449665 -3.3408616 -3.3408616 -3.3352406 :EIG00006: -3.3343686 -1.9699038 -1.9696616 -1.9690846 -1.9690846 :EIG00011: -1.9690277 -1.9690277 -1.9689170 -1.9688971 -1.9680475 :EIG00016: -1.9680021 -1.7317973 -1.7151252 -0.7946970 -0.6966293 :EIG00021: -0.5456125 -0.5456125 -0.5190857 -0.5105490 -0.5105490 :EIG00026: -0.4260157 -0.2543033 -0.1731094 0.2467362 0.2830424 :EIG00031: 0.2856984 0.3035532 0.3035532 0.3386637 0.3386637 :EIG00036: 0.3439522 0.3946514 0.4135518 0.4135518 0.4140159 :EIG00041: 0.4140159 0.4919954 0.5301651 0.5306045 0.5574574 :EIG00046: 0.5574574 0.5725605 0.6798289 0.7547914 0.7547914 :EIG00051: 0.7580800 0.7831051 0.8341592 0.8355450 0.8365058 :EIG00056: 0.8476718 0.8476718 0.8567126 0.8567126 0.8584937 :EIG00061: 0.8619680 0.8664634 0.8664634 0.8738107 0.8823222 :EIG00066: 0.8823222 0.8997469 0.9360127 0.9628743 0.9929298 :EIG00071: 1.0102250 1.0599853 1.0797202 1.0869755 1.0869755 :EIG00076: 1.1075547 1.1075547 1.1827957 1.2506671 1.2506671 :EIG00081: 1.2673701 1.3575568 1.4378167 1.4616583 1.4616583 :EIG00086: 1.5270798 1.5308639 1.5705429 1.5767654 1.5767654 :EIG00091: 1.6784598 1.6784598 1.6930861 1.7609193 1.8689532 :EIG00096: 1.9086351 1.9086351 1.9480405 1.9673933 1.9673933 :EIG00101: 1.9685411 1.9909626 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370326 0.421628 2.00000000 :BAN00039: 39 0.378864 0.441356 2.00000000 :BAN00040: 40 0.401062 0.443171 2.00000000 :BAN00041: 41 0.413570 0.460396 2.00000000 :BAN00042: 42 0.442433 0.496434 2.00000000 :BAN00043: 43 0.452440 0.530168 2.00000000 :BAN00044: 44 0.460568 0.547927 1.98179645 :BAN00045: 45 0.496502 0.558952 1.93241242 :BAN00046: 46 0.498422 0.558952 1.90573200 :BAN00047: 47 0.516245 0.658527 0.09577865 :BAN00048: 48 0.519762 0.681911 0.08427913 :BAN00049: 49 0.595528 0.754791 0.00000000 :BAN00050: 50 0.595984 0.754791 0.00000000 :BAN00051: 51 0.744243 0.835016 0.00000000 :BAN00052: 52 0.783105 0.836227 0.00000000 :BAN00053: 53 0.821897 0.841624 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2906 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1279 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.997277 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885653 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209293 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499080 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370697 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840662344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241727736 Ry :2S 001: 2S -59.165153914 Ry :2PP001: 2P* -50.867461631 Ry :2P 001: 2P -49.950030506 Ry :3S 001: 3S -5.833864174 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.097 0.000 0.000 -585.097 :1S 002: 1S -860.074054162 Ry :2S 002: 2S -108.206279569 Ry :2PP002: 2P* -96.562859100 Ry :2P 002: 2P -93.875571500 Ry :3S 002: 3S -12.963097376 Ry :3PP002: 3P* -9.052054055 Ry :3P 002: 3P -8.683002254 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545738240 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.081 0.000 0.000 -763.081 :1S 004: 1S -2844.676077027 Ry :2S 004: 2S -451.660244683 Ry :2PP004: 2P* -425.874553110 Ry :2P 004: 2P -395.509200169 Ry :3S 004: 3S -95.665040443 Ry :3PP004: 3P* -84.799083840 Ry :3P 004: 3P -78.880595076 Ry :3DD004: 3D* -59.858765798 Ry :3D 004: 3D -58.592606039 Ry :4S 004: 4S -18.370897792 Ry :4PP004: 4P* -14.374087632 Ry :4P 004: 4P -13.116324037 Ry :4DD004: 4D* -6.567904004 Ry :4D 004: 4D -6.349788577 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842179 0.000000 14883.131949 14888.974127 :RTO002: 2 39.259738 0.000000 34991.573422 35030.833160 :RTO003: 3 15.200795 0.000000 304.050006 319.250800 :RTO004: 4 321.196031 0.000000 350518.815276 350840.011308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213592 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232457 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234441 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001372 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000063 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000469 :DIS : CHARGE DISTANCE ( 0.0007144 for atom 1 spin 1) 0.0002262 :BIG check (qbig,qrms,qtot) 0.238D-03 0.258D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.283D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.273D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.136D+01 :INFO : Block 4 0.499D+01 :INFO : Block 5 0.233D+01 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.9974 Expected 0.0109 Next 0.3848 All 0.9979 :INFO : Bounds 0.523D-01 0.200D+00 0.260D+00 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 5.136 RED 0.997 PRED 0.011 NEXT 0.385 :INFO : DMIXM and Projections 0.523D-01 0.385D+00 :DIRP : |BROYD|= 0.186D-02 |PRATT|= 0.828D-04 ANGLE= 50.1 DEGREES :DIRB : |BROYD|= 0.377D-02 |PRATT|= 0.448D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233059 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213400 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.362 0.000 0.000 155.362 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.362 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.362000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.89077 *10**21 V / m**2 V20 TOT/SRF= 0.77143 -0.03408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44538 0.00000 0.00000 -0.44538 0.00000 0.00000 0.00000 -0.44538 0.00000 0.00000 -0.44538 0.00000 0.00000 0.00000 0.89077 0.00000 0.00000 0.89077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34389E+00 :EFG002: EFG = -1.90196 *10**21 V / m**2 V20 TOT/SRF= -1.64714 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95098 0.00000 0.00000 0.95098 0.00000 0.00000 0.00000 0.95098 0.00000 0.00000 0.95098 0.00000 0.00000 0.00000 -1.90196 0.00000 0.00000 -1.90196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07895 *10**21 V / m**2 V20 TOT/SRF= 0.93440 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 -0.53948 0.00000 0.00000 -0.53948 0.00000 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89514E-01 :EFG004: EFG = 3.38050 *10**21 V / m**2 V20 TOT/SRF= 2.92760 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69025 0.00000 0.00000 -1.69025 0.00000 0.00000 0.00000 -1.69025 0.00000 0.00000 -1.69025 0.00000 0.00000 0.00000 3.38050 0.00000 0.00000 3.38050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.257 0.000 0.000 743.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.868 0.000 0.000 884.868 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653959E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653959E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216391E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216391E-02 :DEN : DENSITY INTEGRALS = -19163.387108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04890 -0.28827 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450297 -3.3450297 -3.3409250 -3.3409250 -3.3353982 :EIG00006: -3.3345263 -1.9700004 -1.9697583 -1.9691851 -1.9691851 :EIG00011: -1.9691282 -1.9691282 -1.9690137 -1.9689938 -1.9681498 :EIG00016: -1.9681044 -1.7317809 -1.7151084 -0.7946969 -0.6966348 :EIG00021: -0.5455979 -0.5455979 -0.5190747 -0.5105336 -0.5105336 :EIG00026: -0.4260127 -0.2543403 -0.1731546 0.2467266 0.2830010 :EIG00031: 0.2856968 0.3035514 0.3035514 0.3386030 0.3386030 :EIG00036: 0.3439307 0.3946174 0.4135387 0.4135387 0.4139611 :EIG00041: 0.4139611 0.4918858 0.5301217 0.5305147 0.5573851 :EIG00046: 0.5573851 0.5725167 0.6798104 0.7547317 0.7547317 :EIG00051: 0.7580635 0.7831073 0.8341819 0.8355129 0.8364891 :EIG00056: 0.8476962 0.8476962 0.8567323 0.8567323 0.8585164 :EIG00061: 0.8619812 0.8664855 0.8664855 0.8738287 0.8823460 :EIG00066: 0.8823460 0.8997570 0.9360185 0.9628783 0.9929226 :EIG00071: 1.0102364 1.0599642 1.0797073 1.0869710 1.0869710 :EIG00076: 1.1075520 1.1075520 1.1827777 1.2506539 1.2506539 :EIG00081: 1.2673535 1.3575472 1.4377895 1.4616508 1.4616508 :EIG00086: 1.5270530 1.5308582 1.5705224 1.5767518 1.5767518 :EIG00091: 1.6784492 1.6784492 1.6930624 1.7609019 1.8689347 :EIG00096: 1.9086227 1.9086227 1.9480293 1.9673761 1.9673761 :EIG00101: 1.9685365 1.9909610 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421609 2.00000000 :BAN00039: 39 0.378811 0.441279 2.00000000 :BAN00040: 40 0.401055 0.443102 2.00000000 :BAN00041: 41 0.413558 0.460339 2.00000000 :BAN00042: 42 0.442370 0.496323 2.00000000 :BAN00043: 43 0.452401 0.530124 2.00000000 :BAN00044: 44 0.460535 0.547847 1.98184349 :BAN00045: 45 0.496443 0.558882 1.93245499 :BAN00046: 46 0.498347 0.558882 1.90581564 :BAN00047: 47 0.516210 0.658475 0.09571660 :BAN00048: 48 0.519692 0.681888 0.08416928 :BAN00049: 49 0.595459 0.754732 0.00000000 :BAN00050: 50 0.595915 0.754732 0.00000000 :BAN00051: 51 0.744188 0.835034 0.00000000 :BAN00052: 52 0.783107 0.836250 0.00000000 :BAN00053: 53 0.821906 0.841644 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3097 1.2903 1.1594 2.4408 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1283 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.965910 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9690 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.885079 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209416 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498965 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370441 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845208304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7390330231 = 26.2118022732 sum_i Sigma_oo(i)*n(i)/2= 82.1193481687 *n/2= 82.1795998117 :EORB -0.652751335468 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241761399 Ry :2S 001: 2S -59.165238751 Ry :2PP001: 2P* -50.867540124 Ry :2P 001: 2P -49.950109548 Ry :3S 001: 3S -5.833963001 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 587.020 0.000 0.000 -587.020 :1S 002: 1S -860.074207951 Ry :2S 002: 2S -108.206407175 Ry :2PP002: 2P* -96.562990529 Ry :2P 002: 2P -93.875702420 Ry :3S 002: 3S -12.963200024 Ry :3PP002: 3P* -9.052156516 Ry :3P 002: 3P -8.683104309 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545769545 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.582 0.000 0.000 -763.582 :1S 004: 1S -2844.675991574 Ry :2S 004: 2S -451.660167773 Ry :2PP004: 2P* -425.874474138 Ry :2P 004: 2P -395.509121902 Ry :3S 004: 3S -95.664982514 Ry :3PP004: 3P* -84.799024941 Ry :3P 004: 3P -78.880537194 Ry :3DD004: 3D* -59.858705183 Ry :3D 004: 3D -58.592545775 Ry :4S 004: 4S -18.370862331 Ry :4PP004: 4P* -14.374052867 Ry :4P 004: 4P -13.116290353 Ry :4DD004: 4D* -6.567872092 Ry :4D 004: 4D -6.349756997 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842140 0.000000 14883.143626 14888.985766 :RTO002: 2 39.261015 0.000000 34991.578029 35030.839044 :RTO003: 3 15.200892 0.000000 304.049997 319.250889 :RTO004: 4 321.194738 0.000000 350518.835850 350840.030589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213786 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233059 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213400 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000710 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000616 :DIS : CHARGE DISTANCE ( 0.0002431 for atom 1 spin 1) 0.0001049 :BIG check (qbig,qrms,qtot) 0.810D-04 0.934D-04 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10785 DISTAN 0.255D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.930D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.266D+01 :INFO : Block 5 0.198D+01 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.6825 Expected 0.3848 Next 0.9471 All 0.3697 :INFO : Bounds 0.105D+00 0.200D+00 0.106D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.756 RED 0.683 PRED 0.385 NEXT 0.947 :INFO : DMIXM and Projections 0.105D+00 0.947D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.138D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.454D-03 |PRATT|= 0.331D-03 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232967 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213425 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.237 0.000 0.000 156.237 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.286 0.000 0.000 121.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 156.237 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 156.237000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.286000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.89422 *10**21 V / m**2 V20 TOT/SRF= 0.77442 -0.03405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44711 0.00000 0.00000 -0.44711 0.00000 0.00000 0.00000 -0.44711 0.00000 0.00000 -0.44711 0.00000 0.00000 0.00000 0.89422 0.00000 0.00000 0.89422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.90147 *10**21 V / m**2 V20 TOT/SRF= -1.64672 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95074 0.00000 0.00000 0.95074 0.00000 0.00000 0.00000 0.95074 0.00000 0.00000 0.95074 0.00000 0.00000 0.00000 -1.90147 0.00000 0.00000 -1.90147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07902 *10**21 V / m**2 V20 TOT/SRF= 0.93446 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 1.07902 0.00000 0.00000 1.07902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89501E-01 :EFG004: EFG = 3.38040 *10**21 V / m**2 V20 TOT/SRF= 2.92751 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69020 0.00000 0.00000 -1.69020 0.00000 0.00000 0.00000 -1.69020 0.00000 0.00000 -1.69020 0.00000 0.00000 0.00000 3.38040 0.00000 0.00000 3.38040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.875 0.000 0.000 742.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.038 0.000 0.000 885.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590781E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590781E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653969E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653969E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216401E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216401E-02 :DEN : DENSITY INTEGRALS = -19163.386097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28823 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04887 -0.28823 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450067 -3.3450067 -3.3409020 -3.3409020 -3.3353917 :EIG00006: -3.3345198 -1.9699931 -1.9697509 -1.9691782 -1.9691782 :EIG00011: -1.9691213 -1.9691213 -1.9690063 -1.9689864 -1.9681431 :EIG00016: -1.9680976 -1.7317948 -1.7151222 -0.7947093 -0.6966474 :EIG00021: -0.5456118 -0.5456118 -0.5190864 -0.5105473 -0.5105473 :EIG00026: -0.4260230 -0.2543290 -0.1731458 0.2467221 0.2830092 :EIG00031: 0.2856841 0.3035396 0.3035396 0.3386140 0.3386140 :EIG00036: 0.3439414 0.3946438 0.4135293 0.4135293 0.4139743 :EIG00041: 0.4139743 0.4918957 0.5301474 0.5305211 0.5573994 :EIG00046: 0.5573994 0.5725428 0.6798110 0.7547381 0.7547381 :EIG00051: 0.7580582 0.7830983 0.8341655 0.8355266 0.8364907 :EIG00056: 0.8476806 0.8476806 0.8567185 0.8567185 0.8585018 :EIG00061: 0.8619709 0.8664711 0.8664711 0.8738143 0.8823302 :EIG00066: 0.8823302 0.8997448 0.9360088 0.9628680 0.9929157 :EIG00071: 1.0102231 1.0599676 1.0797019 1.0869720 1.0869720 :EIG00076: 1.1075474 1.1075474 1.1827721 1.2506527 1.2506527 :EIG00081: 1.2673497 1.3575496 1.4377923 1.4616506 1.4616506 :EIG00086: 1.5270651 1.5308519 1.5705313 1.5767577 1.5767577 :EIG00091: 1.6784436 1.6784436 1.6930747 1.7609025 1.8689363 :EIG00096: 1.9086263 1.9086263 1.9480239 1.9673755 1.9673755 :EIG00101: 1.9685341 1.9909576 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370297 0.421615 2.00000000 :BAN00039: 39 0.378827 0.441292 2.00000000 :BAN00040: 40 0.401045 0.443117 2.00000000 :BAN00041: 41 0.413548 0.460361 2.00000000 :BAN00042: 42 0.442386 0.496333 2.00000000 :BAN00043: 43 0.452405 0.530150 2.00000000 :BAN00044: 44 0.460540 0.547852 1.98185671 :BAN00045: 45 0.496465 0.558896 1.93244283 :BAN00046: 46 0.498364 0.558896 1.90582922 :BAN00047: 47 0.516228 0.658482 0.09570915 :BAN00048: 48 0.519708 0.681890 0.08416209 :BAN00049: 49 0.595477 0.754738 0.00000000 :BAN00050: 50 0.595933 0.754738 0.00000000 :BAN00051: 51 0.744193 0.835020 0.00000000 :BAN00052: 52 0.783098 0.836234 0.00000000 :BAN00053: 53 0.821895 0.841629 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3112 1.2888 1.1585 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.859146 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9690 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.893254 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421411 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209245 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373064 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843454604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241757082 Ry :2S 001: 2S -59.165232237 Ry :2PP001: 2P* -50.867534076 Ry :2P 001: 2P -49.950103455 Ry :3S 001: 3S -5.833946078 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.830 0.000 0.000 -586.830 :1S 002: 1S -860.074198716 Ry :2S 002: 2S -108.206398368 Ry :2PP002: 2P* -96.562981625 Ry :2P 002: 2P -93.875693530 Ry :3S 002: 3S -12.963192932 Ry :3PP002: 3P* -9.052149436 Ry :3P 002: 3P -8.683097260 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775699 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.711 0.000 0.000 -763.711 :1S 004: 1S -2844.676015127 Ry :2S 004: 2S -451.660190128 Ry :2PP004: 2P* -425.874496762 Ry :2P 004: 2P -395.509144432 Ry :3S 004: 3S -95.665002459 Ry :3PP004: 3P* -84.799045008 Ry :3P 004: 3P -78.880557133 Ry :3DD004: 3D* -59.858725460 Ry :3D 004: 3D -58.592566008 Ry :4S 004: 4S -18.370879472 Ry :4PP004: 4P* -14.374069912 Ry :4P 004: 4P -13.116307254 Ry :4DD004: 4D* -6.567888726 Ry :4D 004: 4D -6.349773584 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842726 0.000000 14883.143433 14888.986159 :RTO002: 2 39.261951 0.000000 34991.577771 35030.839722 :RTO003: 3 15.200881 0.000000 304.049990 319.250871 :RTO004: 4 321.195034 0.000000 350518.835620 350840.030654 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214108 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232967 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213425 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002265 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000808 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0002537 for atom 1 spin 1) 0.0001500 :BIG check (qbig,qrms,qtot) 0.846D-04 0.124D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10790 DISTAN 0.463D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.189D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 1.9271 Expected 0.9471 Next 0.4356 All 2.0022 :INFO : Bounds 0.523D-01 0.200D+00 0.230D+00 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 4.500 RED 1.927 PRED 0.947 NEXT 0.436 :INFO : DMIXM and Projections 0.523D-01 0.436D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.119D-03 ANGLE= 65.8 DEGREES :DIRB : |BROYD|= 0.241D-03 |PRATT|= 0.328D-03 ANGLE= 54.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.045 0.000 0.000 156.045 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.327 0.000 0.000 121.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 156.045 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 156.045000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.327000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.89264 *10**21 V / m**2 V20 TOT/SRF= 0.77305 -0.03407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44632 0.00000 0.00000 -0.44632 0.00000 0.00000 0.00000 -0.44632 0.00000 0.00000 -0.44632 0.00000 0.00000 0.00000 0.89264 0.00000 0.00000 0.89264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.90221 *10**21 V / m**2 V20 TOT/SRF= -1.64736 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95110 0.00000 0.00000 0.95110 0.00000 0.00000 0.00000 0.95110 0.00000 0.00000 0.95110 0.00000 0.00000 0.00000 -1.90221 0.00000 0.00000 -1.90221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07899 *10**21 V / m**2 V20 TOT/SRF= 0.93444 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 1.07899 0.00000 0.00000 1.07899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89506E-01 :EFG004: EFG = 3.37987 *10**21 V / m**2 V20 TOT/SRF= 2.92705 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68994 0.00000 0.00000 -1.68994 0.00000 0.00000 0.00000 -1.68994 0.00000 0.00000 -1.68994 0.00000 0.00000 0.00000 3.37987 0.00000 0.00000 3.37987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.235 0.000 0.000 743.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.101 0.000 0.000 885.101 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983244E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983244E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653954E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653954E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216396E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216396E-02 :DEN : DENSITY INTEGRALS = -19163.386450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19775 -0.83430 v5,v5c,v5x -1.04889 -0.28826 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450259 -3.3450259 -3.3409212 -3.3409212 -3.3353996 :EIG00006: -3.3345277 -1.9699877 -1.9697456 -1.9691725 -1.9691725 :EIG00011: -1.9691157 -1.9691157 -1.9690010 -1.9689811 -1.9681373 :EIG00016: -1.9680919 -1.7317900 -1.7151174 -0.7947040 -0.6966418 :EIG00021: -0.5456066 -0.5456066 -0.5190823 -0.5105422 -0.5105422 :EIG00026: -0.4260192 -0.2543338 -0.1731479 0.2467233 0.2830050 :EIG00031: 0.2856898 0.3035446 0.3035446 0.3386065 0.3386065 :EIG00036: 0.3439331 0.3946239 0.4135328 0.4135328 0.4139665 :EIG00041: 0.4139665 0.4918868 0.5301270 0.5305155 0.5573887 :EIG00046: 0.5573887 0.5725221 0.6798111 0.7547345 0.7547345 :EIG00051: 0.7580594 0.7831016 0.8341710 0.8355162 0.8364893 :EIG00056: 0.8476859 0.8476859 0.8567231 0.8567231 0.8585068 :EIG00061: 0.8619740 0.8664757 0.8664757 0.8738192 0.8823354 :EIG00066: 0.8823354 0.8997501 0.9360110 0.9628720 0.9929179 :EIG00071: 1.0102286 1.0599638 1.0797049 1.0869705 1.0869705 :EIG00076: 1.1075484 1.1075484 1.1827743 1.2506531 1.2506531 :EIG00081: 1.2673506 1.3575474 1.4377920 1.4616500 1.4616500 :EIG00086: 1.5270581 1.5308548 1.5705276 1.5767530 1.5767530 :EIG00091: 1.6784462 1.6784462 1.6930663 1.7609012 1.8689346 :EIG00096: 1.9086235 1.9086235 1.9480256 1.9673760 1.9673760 :EIG00101: 1.9685342 1.9909571 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370292 0.421606 2.00000000 :BAN00039: 39 0.378817 0.441281 2.00000000 :BAN00040: 40 0.401049 0.443105 2.00000000 :BAN00041: 41 0.413552 0.460344 2.00000000 :BAN00042: 42 0.442373 0.496324 2.00000000 :BAN00043: 43 0.452403 0.530130 2.00000000 :BAN00044: 44 0.460538 0.547848 1.98184747 :BAN00045: 45 0.496447 0.558885 1.93245291 :BAN00046: 46 0.498351 0.558885 1.90581942 :BAN00047: 47 0.516214 0.658477 0.09571438 :BAN00048: 48 0.519696 0.681889 0.08416582 :BAN00049: 49 0.595462 0.754734 0.00000000 :BAN00050: 50 0.595918 0.754734 0.00000000 :BAN00051: 51 0.744190 0.835025 0.00000000 :BAN00052: 52 0.783102 0.836240 0.00000000 :BAN00053: 53 0.821899 0.841634 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3112 1.2889 1.1585 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.862324 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824280 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9690 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.892481 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209275 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373296 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843634666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768716 Ry :2S 001: 2S -59.165244139 Ry :2PP001: 2P* -50.867545889 Ry :2P 001: 2P -49.950115277 Ry :3S 001: 3S -5.833961353 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 587.026 0.000 0.000 -587.026 :1S 002: 1S -860.074190491 Ry :2S 002: 2S -108.206390944 Ry :2PP002: 2P* -96.562974087 Ry :2P 002: 2P -93.875686008 Ry :3S 002: 3S -12.963187015 Ry :3PP002: 3P* -9.052143567 Ry :3P 002: 3P -8.683091434 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770604 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.788 0.000 0.000 -763.788 :1S 004: 1S -2844.676008324 Ry :2S 004: 2S -451.660183508 Ry :2PP004: 2P* -425.874490091 Ry :2P 004: 2P -395.509137777 Ry :3S 004: 3S -95.664996381 Ry :3PP004: 3P* -84.799038901 Ry :3P 004: 3P -78.880551057 Ry :3DD004: 3D* -59.858719299 Ry :3D 004: 3D -58.592559858 Ry :4S 004: 4S -18.370874170 Ry :4PP004: 4P* -14.374064637 Ry :4P 004: 4P -13.116302018 Ry :4DD004: 4D* -6.567883550 Ry :4D 004: 4D -6.349768420 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842822 0.000000 14883.143524 14888.986346 :RTO002: 2 39.261865 0.000000 34991.577318 35030.839182 :RTO003: 3 15.200882 0.000000 304.049988 319.250870 :RTO004: 4 321.194953 0.000000 350518.836384 350840.031338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000789 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000448 :DIS : CHARGE DISTANCE ( 0.0001961 for atom 1 spin 1) 0.0001252 :BIG check (qbig,qrms,qtot) 0.654D-04 0.996D-04 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10797 DISTAN 0.442D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.173D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.9353 Expected 0.4356 Next 0.3989 All 0.9190 :INFO : Bounds 0.569D-01 0.200D+00 0.251D+00 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 0.935 PRED 0.436 NEXT 0.399 :INFO : DMIXM and Projections 0.569D-01 0.399D+00 :DIRP : |BROYD|= 0.782D-03 |PRATT|= 0.117D-03 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.326D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213439 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.209 0.000 0.000 156.209 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.313 0.000 0.000 121.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 156.209 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.313 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 156.209000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.313000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.88132 *10**21 V / m**2 V20 TOT/SRF= 0.76325 -0.03419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44066 0.00000 0.00000 -0.44066 0.00000 0.00000 0.00000 -0.44066 0.00000 0.00000 -0.44066 0.00000 0.00000 0.00000 0.88132 0.00000 0.00000 0.88132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.91366 *10**21 V / m**2 V20 TOT/SRF= -1.65728 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95683 0.00000 0.00000 0.95683 0.00000 0.00000 0.00000 0.95683 0.00000 0.00000 0.95683 0.00000 0.00000 0.00000 -1.91366 0.00000 0.00000 -1.91366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07905 *10**21 V / m**2 V20 TOT/SRF= 0.93448 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53952 0.00000 0.00000 -0.53952 0.00000 0.00000 0.00000 -0.53952 0.00000 0.00000 -0.53952 0.00000 0.00000 0.00000 1.07905 0.00000 0.00000 1.07905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89515E-01 :EFG004: EFG = 3.37966 *10**21 V / m**2 V20 TOT/SRF= 2.92687 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68983 0.00000 0.00000 -1.68983 0.00000 0.00000 0.00000 -1.68983 0.00000 0.00000 -1.68983 0.00000 0.00000 0.00000 3.37966 0.00000 0.00000 3.37966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 743.066 0.000 0.000 743.066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.103 0.000 0.000 885.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589531E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653811E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653811E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :DEN : DENSITY INTEGRALS = -19163.389390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04896 -0.28835 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450564 -3.3450564 -3.3409516 -3.3409516 -3.3353574 :EIG00006: -3.3344855 -1.9699435 -1.9697014 -1.9691263 -1.9691263 :EIG00011: -1.9690694 -1.9690694 -1.9689568 -1.9689369 -1.9680901 :EIG00016: -1.9680446 -1.7317817 -1.7151094 -0.7946899 -0.6966251 :EIG00021: -0.5455970 -0.5455970 -0.5190743 -0.5105330 -0.5105330 :EIG00026: -0.4260095 -0.2543344 -0.1731383 0.2467295 0.2830081 :EIG00031: 0.2857056 0.3035588 0.3035588 0.3386096 0.3386096 :EIG00036: 0.3439175 0.3945805 0.4135470 0.4135470 0.4139659 :EIG00041: 0.4139659 0.4919067 0.5300855 0.5305355 0.5573877 :EIG00046: 0.5573877 0.5724796 0.6798174 0.7547470 0.7547470 :EIG00051: 0.7580702 0.7831113 0.8341789 0.8354992 0.8364919 :EIG00056: 0.8476926 0.8476926 0.8567299 0.8567299 0.8585137 :EIG00061: 0.8619789 0.8664816 0.8664816 0.8738272 0.8823422 :EIG00066: 0.8823422 0.8997613 0.9360164 0.9628816 0.9929279 :EIG00071: 1.0102400 1.0599623 1.0797178 1.0869678 1.0869678 :EIG00076: 1.1075529 1.1075529 1.1827871 1.2506590 1.2506590 :EIG00081: 1.2673605 1.3575446 1.4378003 1.4616505 1.4616505 :EIG00086: 1.5270486 1.5308648 1.5705253 1.5767458 1.5767458 :EIG00091: 1.6784568 1.6784568 1.6930530 1.7609047 1.8689375 :EIG00096: 1.9086212 1.9086212 1.9480353 1.9673829 1.9673829 :EIG00101: 1.9685367 1.9909565 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421616 2.00000000 :BAN00039: 39 0.378808 0.441283 2.00000000 :BAN00040: 40 0.401062 0.443100 2.00000000 :BAN00041: 41 0.413566 0.460319 2.00000000 :BAN00042: 42 0.442363 0.496344 2.00000000 :BAN00043: 43 0.452409 0.530088 2.00000000 :BAN00044: 44 0.460542 0.547867 1.98180237 :BAN00045: 45 0.496421 0.558884 1.93246270 :BAN00046: 46 0.498343 0.558884 1.90575714 :BAN00047: 47 0.516189 0.658482 0.09575491 :BAN00048: 48 0.519687 0.681893 0.08422288 :BAN00049: 49 0.595446 0.754747 0.00000000 :BAN00050: 50 0.595902 0.754747 0.00000000 :BAN00051: 51 0.744203 0.835032 0.00000000 :BAN00052: 52 0.783111 0.836247 0.00000000 :BAN00053: 53 0.821906 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1999 0.0260 2.1175 4.3041 0.0000 1.3110 1.2892 1.1586 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1280 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.884747 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.890752 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421383 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209307 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499002 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373981 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842547326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241786266 Ry :2S 001: 2S -59.165244361 Ry :2PP001: 2P* -50.867548111 Ry :2P 001: 2P -49.950117328 Ry :3S 001: 3S -5.833965741 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.779 0.000 0.000 -586.779 :1S 002: 1S -860.074120882 Ry :2S 002: 2S -108.206332285 Ry :2PP002: 2P* -96.562913866 Ry :2P 002: 2P -93.875625998 Ry :3S 002: 3S -12.963139379 Ry :3PP002: 3P* -9.052096092 Ry :3P 002: 3P -8.683044173 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545746894 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.784 0.000 0.000 -763.784 :1S 004: 1S -2844.676018773 Ry :2S 004: 2S -451.660191394 Ry :2PP004: 2P* -425.874498582 Ry :2P 004: 2P -395.509146060 Ry :3S 004: 3S -95.664998880 Ry :3PP004: 3P* -84.799041672 Ry :3P 004: 3P -78.880553546 Ry :3DD004: 3D* -59.858722547 Ry :3D 004: 3D -58.592563008 Ry :4S 004: 4S -18.370870793 Ry :4PP004: 4P* -14.374061094 Ry :4P 004: 4P -13.116298207 Ry :4DD004: 4D* -6.567879304 Ry :4D 004: 4D -6.349764092 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843086 0.000000 14883.139416 14888.982502 :RTO002: 2 39.261241 0.000000 34991.574592 35030.835833 :RTO003: 3 15.200853 0.000000 304.049987 319.250840 :RTO004: 4 321.195146 0.000000 350518.830588 350840.025734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469558 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213439 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000326 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000339 :DIS : CHARGE DISTANCE ( 0.0000849 for atom 1 spin 1) 0.0000512 :BIG check (qbig,qrms,qtot) 0.283D-04 0.392D-04 0.512D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10862 DISTAN 0.293D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.103D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.181D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.6313 Expected 0.3989 Next 0.5600 All 0.6058 :INFO : Bounds 0.940D-01 0.200D+00 0.179D+00 0.940D-01 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 0.631 PRED 0.399 NEXT 0.560 :INFO : DMIXM and Projections 0.940D-01 0.560D+00 :DIRP : |BROYD|= 0.336D-03 |PRATT|= 0.121D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.864D-03 |PRATT|= 0.324D-03 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213456 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445093 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.287 0.000 0.000 156.287 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.319 0.000 0.000 121.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 156.287 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.319 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 156.287000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.319000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87056 *10**21 V / m**2 V20 TOT/SRF= 0.75392 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43528 0.00000 0.00000 -0.43528 0.00000 0.00000 0.00000 -0.43528 0.00000 0.00000 -0.43528 0.00000 0.00000 0.00000 0.87056 0.00000 0.00000 0.87056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.91861 *10**21 V / m**2 V20 TOT/SRF= -1.66157 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95931 0.00000 0.00000 0.95931 0.00000 0.00000 0.00000 0.95931 0.00000 0.00000 0.95931 0.00000 0.00000 0.00000 -1.91861 0.00000 0.00000 -1.91861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38047 *10**21 V / m**2 V20 TOT/SRF= 2.92757 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69023 0.00000 0.00000 -1.69023 0.00000 0.00000 0.00000 -1.69023 0.00000 0.00000 -1.69023 0.00000 0.00000 0.00000 3.38047 0.00000 0.00000 3.38047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 742.594 0.000 0.000 742.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.151 0.000 0.000 885.151 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986750E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653750E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216237E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216237E-02 :DEN : DENSITY INTEGRALS = -19163.389909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04899 -0.28839 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450753 -3.3450753 -3.3409706 -3.3409706 -3.3353193 :EIG00006: -3.3344473 -1.9699343 -1.9696921 -1.9691169 -1.9691169 :EIG00011: -1.9690601 -1.9690601 -1.9689477 -1.9689278 -1.9680805 :EIG00016: -1.9680350 -1.7317792 -1.7151069 -0.7946860 -0.6966207 :EIG00021: -0.5455943 -0.5455943 -0.5190714 -0.5105303 -0.5105303 :EIG00026: -0.4260064 -0.2543350 -0.1731356 0.2467288 0.2830093 :EIG00031: 0.2857099 0.3035626 0.3035626 0.3386159 0.3386159 :EIG00036: 0.3439071 0.3945553 0.4135516 0.4135516 0.4139691 :EIG00041: 0.4139691 0.4919288 0.5300598 0.5305531 0.5573934 :EIG00046: 0.5573934 0.5724531 0.6798181 0.7547551 0.7547551 :EIG00051: 0.7580775 0.7831169 0.8341805 0.8354897 0.8364940 :EIG00056: 0.8476941 0.8476941 0.8567321 0.8567321 0.8585158 :EIG00061: 0.8619811 0.8664834 0.8664834 0.8738289 0.8823440 :EIG00066: 0.8823440 0.8997646 0.9360193 0.9628841 0.9929346 :EIG00071: 1.0102430 1.0599646 1.0797218 1.0869651 1.0869651 :EIG00076: 1.1075550 1.1075550 1.1827914 1.2506606 1.2506606 :EIG00081: 1.2673676 1.3575426 1.4378014 1.4616489 1.4616489 :EIG00086: 1.5270451 1.5308675 1.5705271 1.5767447 1.5767447 :EIG00091: 1.6784592 1.6784592 1.6930508 1.7609077 1.8689415 :EIG00096: 1.9086231 1.9086231 1.9480411 1.9673843 1.9673843 :EIG00101: 1.9685379 1.9909537 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370287 0.421619 2.00000000 :BAN00039: 39 0.378806 0.441289 2.00000000 :BAN00040: 40 0.401065 0.443105 2.00000000 :BAN00041: 41 0.413571 0.460307 2.00000000 :BAN00042: 42 0.442363 0.496366 2.00000000 :BAN00043: 43 0.452410 0.530062 2.00000000 :BAN00044: 44 0.460542 0.547882 1.98177411 :BAN00045: 45 0.496407 0.558889 1.93246208 :BAN00046: 46 0.498344 0.558889 1.90571639 :BAN00047: 47 0.516174 0.658485 0.09578729 :BAN00048: 48 0.519687 0.681892 0.08427205 :BAN00049: 49 0.595439 0.754755 0.00000000 :BAN00050: 50 0.595896 0.754755 0.00000000 :BAN00051: 51 0.744211 0.835034 0.00000000 :BAN00052: 52 0.783117 0.836249 0.00000000 :BAN00053: 53 0.821910 0.841644 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1999 0.0260 2.1175 4.3041 0.0000 1.3109 1.2894 1.1588 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1280 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902660 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.890529 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421378 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209297 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499008 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374187 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842257479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241787202 Ry :2S 001: 2S -59.165241264 Ry :2PP001: 2P* -50.867545468 Ry :2P 001: 2P -49.950114649 Ry :3S 001: 3S -5.833965055 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.423 0.000 0.000 -586.423 :1S 002: 1S -860.074106359 Ry :2S 002: 2S -108.206321114 Ry :2PP002: 2P* -96.562902248 Ry :2P 002: 2P -93.875614440 Ry :3S 002: 3S -12.963129727 Ry :3PP002: 3P* -9.052086437 Ry :3P 002: 3P -8.683034531 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545739451 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.802 0.000 0.000 -763.802 :1S 004: 1S -2844.676026095 Ry :2S 004: 2S -451.660197422 Ry :2PP004: 2P* -425.874504921 Ry :2P 004: 2P -395.509152292 Ry :3S 004: 3S -95.665002055 Ry :3PP004: 3P* -84.799044992 Ry :3P 004: 3P -78.880556715 Ry :3DD004: 3D* -59.858726124 Ry :3D 004: 3D -58.592566533 Ry :4S 004: 4S -18.370870727 Ry :4PP004: 4P* -14.374060937 Ry :4P 004: 4P -13.116297904 Ry :4DD004: 4D* -6.567878769 Ry :4D 004: 4D -6.349763512 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843159 0.000000 14883.137531 14888.980689 :RTO002: 2 39.261130 0.000000 34991.573817 35030.834947 :RTO003: 3 15.200840 0.000000 304.049989 319.250829 :RTO004: 4 321.195225 0.000000 350518.827601 350840.022825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213456 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000269 :DIS : CHARGE DISTANCE ( 0.0000945 for atom 1 spin 1) 0.0000454 :BIG check (qbig,qrms,qtot) 0.315D-04 0.384D-04 0.454D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10885 DISTAN 0.213D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.645D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.163D+01 :INFO : Block 5 0.172D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.6766 Expected 0.5600 Next 0.6008 All 0.6373 :INFO : Bounds 0.147D+00 0.200D+00 0.166D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 3.761 RED 0.677 PRED 0.560 NEXT 0.601 :INFO : DMIXM and Projections 0.147D+00 0.601D+00 :DIRP : |BROYD|= 0.487D-03 |PRATT|= 0.129D-03 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.321D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.171 0.000 0.000 156.171 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.349 0.000 0.000 121.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 156.171 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 156.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.349000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.85188 *10**21 V / m**2 V20 TOT/SRF= 0.73775 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42594 0.00000 0.00000 -0.42594 0.00000 0.00000 0.00000 -0.42594 0.00000 0.00000 -0.42594 0.00000 0.00000 0.00000 0.85188 0.00000 0.00000 0.85188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92464 *10**21 V / m**2 V20 TOT/SRF= -1.66678 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96232 0.00000 0.00000 0.96232 0.00000 0.00000 0.00000 0.96232 0.00000 0.00000 0.96232 0.00000 0.00000 0.00000 -1.92464 0.00000 0.00000 -1.92464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07923 *10**21 V / m**2 V20 TOT/SRF= 0.93464 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53962 0.00000 0.00000 -0.53962 0.00000 0.00000 0.00000 -0.53962 0.00000 0.00000 -0.53962 0.00000 0.00000 0.00000 1.07923 0.00000 0.00000 1.07923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38228 *10**21 V / m**2 V20 TOT/SRF= 2.92914 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69114 0.00000 0.00000 -1.69114 0.00000 0.00000 0.00000 -1.69114 0.00000 0.00000 -1.69114 0.00000 0.00000 0.00000 3.38228 0.00000 0.00000 3.38228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.807 0.000 0.000 741.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.207 0.000 0.000 885.207 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653683E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :DEN : DENSITY INTEGRALS = -19163.389793 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04907 -0.28848 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451215 -3.3451215 -3.3410167 -3.3410167 -3.3352676 :EIG00006: -3.3343955 -1.9699246 -1.9696824 -1.9691080 -1.9691080 :EIG00011: -1.9690511 -1.9690511 -1.9689382 -1.9689183 -1.9680713 :EIG00016: -1.9680258 -1.7317751 -1.7151029 -0.7946781 -0.6966114 :EIG00021: -0.5455897 -0.5455897 -0.5190667 -0.5105257 -0.5105257 :EIG00026: -0.4260008 -0.2543384 -0.1731341 0.2467264 0.2830062 :EIG00031: 0.2857186 0.3035703 0.3035703 0.3386217 0.3386217 :EIG00036: 0.3438852 0.3945027 0.4135598 0.4135598 0.4139703 :EIG00041: 0.4139703 0.4919578 0.5300039 0.5305751 0.5573957 :EIG00046: 0.5573957 0.5723958 0.6798170 0.7547636 0.7547636 :EIG00051: 0.7580884 0.7831265 0.8341830 0.8354680 0.8364968 :EIG00056: 0.8476963 0.8476963 0.8567356 0.8567356 0.8585193 :EIG00061: 0.8619845 0.8664860 0.8664860 0.8738311 0.8823466 :EIG00066: 0.8823466 0.8997700 0.9360233 0.9628873 0.9929461 :EIG00071: 1.0102478 1.0599672 1.0797275 1.0869594 1.0869594 :EIG00076: 1.1075588 1.1075588 1.1827967 1.2506624 1.2506624 :EIG00081: 1.2673802 1.3575374 1.4377999 1.4616444 1.4616444 :EIG00086: 1.5270368 1.5308709 1.5705307 1.5767419 1.5767419 :EIG00091: 1.6784621 1.6784621 1.6930454 1.7609117 1.8689479 :EIG00096: 1.9086264 1.9086264 1.9480504 1.9673850 1.9673850 :EIG00101: 1.9685397 1.9909470 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421625 2.00000000 :BAN00039: 39 0.378798 0.441292 2.00000000 :BAN00040: 40 0.401071 0.443106 2.00000000 :BAN00041: 41 0.413579 0.460278 2.00000000 :BAN00042: 42 0.442356 0.496395 2.00000000 :BAN00043: 43 0.452406 0.530006 2.00000000 :BAN00044: 44 0.460538 0.547901 1.98172206 :BAN00045: 45 0.496373 0.558891 1.93245953 :BAN00046: 46 0.498334 0.558891 1.90563519 :BAN00047: 47 0.516140 0.658484 0.09583564 :BAN00048: 48 0.519677 0.681888 0.08434758 :BAN00049: 49 0.595417 0.754764 0.00000000 :BAN00050: 50 0.595873 0.754764 0.00000000 :BAN00051: 51 0.744219 0.835036 0.00000000 :BAN00052: 52 0.783126 0.836252 0.00000000 :BAN00053: 53 0.821915 0.841646 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3107 1.2897 1.1590 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1281 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.933180 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.890271 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209289 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374499 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842218200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241797329 Ry :2S 001: 2S -59.165251031 Ry :2PP001: 2P* -50.867555259 Ry :2P 001: 2P -49.950124440 Ry :3S 001: 3S -5.833978276 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.849 0.000 0.000 -585.849 :1S 002: 1S -860.074089812 Ry :2S 002: 2S -108.206308859 Ry :2PP002: 2P* -96.562889400 Ry :2P 002: 2P -93.875601671 Ry :3S 002: 3S -12.963120097 Ry :3PP002: 3P* -9.052076803 Ry :3P 002: 3P -8.683024925 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721556 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.808 0.000 0.000 -763.808 :1S 004: 1S -2844.676038378 Ry :2S 004: 2S -451.660207538 Ry :2PP004: 2P* -425.874515548 Ry :2P 004: 2P -395.509162743 Ry :3S 004: 3S -95.665007480 Ry :3PP004: 3P* -84.799050654 Ry :3P 004: 3P -78.880562129 Ry :3DD004: 3D* -59.858732208 Ry :3D 004: 3D -58.592572531 Ry :4S 004: 4S -18.370870869 Ry :4PP004: 4P* -14.374060929 Ry :4P 004: 4P -13.116297656 Ry :4DD004: 4D* -6.567878138 Ry :4D 004: 4D -6.349762808 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843274 0.000000 14883.135149 14888.978424 :RTO002: 2 39.261051 0.000000 34991.572876 35030.833927 :RTO003: 3 15.200803 0.000000 304.049988 319.250791 :RTO004: 4 321.195345 0.000000 350518.823946 350840.019291 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213581 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000181 :DIS : CHARGE DISTANCE ( 0.0000821 for atom 1 spin 1) 0.0000449 :BIG check (qbig,qrms,qtot) 0.274D-04 0.379D-04 0.449D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10913 DISTAN 0.125D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.512D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.159D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 0.6988 Expected 0.6008 Next 0.4732 All 0.7658 :INFO : Bounds 0.200D+00 0.200D+00 0.211D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.623 RED 0.699 PRED 0.601 NEXT 0.473 :INFO : DMIXM and Projections 0.200D+00 0.473D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.990D-04 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.658D-03 |PRATT|= 0.331D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213550 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.958 0.000 0.000 155.958 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.399 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.958 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.399000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.85766 *10**21 V / m**2 V20 TOT/SRF= 0.74275 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42883 0.00000 0.00000 -0.42883 0.00000 0.00000 0.00000 -0.42883 0.00000 0.00000 -0.42883 0.00000 0.00000 0.00000 0.85766 0.00000 0.00000 0.85766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92260 *10**21 V / m**2 V20 TOT/SRF= -1.66502 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96130 0.00000 0.00000 0.96130 0.00000 0.00000 0.00000 0.96130 0.00000 0.00000 0.96130 0.00000 0.00000 0.00000 -1.92260 0.00000 0.00000 -1.92260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07938 *10**21 V / m**2 V20 TOT/SRF= 0.93477 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 1.07938 0.00000 0.00000 1.07938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38374 *10**21 V / m**2 V20 TOT/SRF= 2.93041 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69187 0.00000 0.00000 -1.69187 0.00000 0.00000 0.00000 -1.69187 0.00000 0.00000 -1.69187 0.00000 0.00000 0.00000 3.38374 0.00000 0.00000 3.38374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.312 0.000 0.000 741.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.859 0.000 0.000 884.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586890E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653739E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653739E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216217E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216217E-02 :DEN : DENSITY INTEGRALS = -19163.388839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28845 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28845 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451106 -3.3451106 -3.3410059 -3.3410059 -3.3352863 :EIG00006: -3.3344142 -1.9699253 -1.9696831 -1.9691096 -1.9691096 :EIG00011: -1.9690527 -1.9690527 -1.9689389 -1.9689191 -1.9680732 :EIG00016: -1.9680278 -1.7317800 -1.7151078 -0.7946811 -0.6966133 :EIG00021: -0.5455946 -0.5455946 -0.5190709 -0.5105307 -0.5105307 :EIG00026: -0.4260035 -0.2543321 -0.1731311 0.2467262 0.2830061 :EIG00031: 0.2857155 0.3035677 0.3035677 0.3386237 0.3386237 :EIG00036: 0.3438931 0.3945201 0.4135579 0.4135579 0.4139749 :EIG00041: 0.4139749 0.4919512 0.5300197 0.5305680 0.5573970 :EIG00046: 0.5573970 0.5724123 0.6798164 0.7547613 0.7547613 :EIG00051: 0.7580839 0.7831227 0.8341775 0.8354767 0.8364988 :EIG00056: 0.8476908 0.8476908 0.8567304 0.8567304 0.8585139 :EIG00061: 0.8619805 0.8664808 0.8664808 0.8738255 0.8823411 :EIG00066: 0.8823411 0.8997645 0.9360201 0.9628832 0.9929436 :EIG00071: 1.0102422 1.0599699 1.0797239 1.0869619 1.0869619 :EIG00076: 1.1075588 1.1075588 1.1827932 1.2506625 1.2506625 :EIG00081: 1.2673794 1.3575392 1.4377986 1.4616453 1.4616453 :EIG00086: 1.5270443 1.5308677 1.5705366 1.5767463 1.5767463 :EIG00091: 1.6784599 1.6784599 1.6930533 1.7609124 1.8689497 :EIG00096: 1.9086297 1.9086297 1.9480478 1.9673845 1.9673845 :EIG00101: 1.9685404 1.9909475 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370280 0.421623 2.00000000 :BAN00039: 39 0.378805 0.441292 2.00000000 :BAN00040: 40 0.401070 0.443108 2.00000000 :BAN00041: 41 0.413577 0.460288 2.00000000 :BAN00042: 42 0.442361 0.496389 2.00000000 :BAN00043: 43 0.452405 0.530022 2.00000000 :BAN00044: 44 0.460538 0.547895 1.98173846 :BAN00045: 45 0.496383 0.558893 1.93245547 :BAN00046: 46 0.498337 0.558893 1.90565725 :BAN00047: 47 0.516151 0.658484 0.09581792 :BAN00048: 48 0.519680 0.681888 0.08432310 :BAN00049: 49 0.595423 0.754761 0.00000000 :BAN00050: 50 0.595880 0.754761 0.00000000 :BAN00051: 51 0.744216 0.835031 0.00000000 :BAN00052: 52 0.783123 0.836246 0.00000000 :BAN00053: 53 0.821911 0.841641 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3108 1.2896 1.1589 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1281 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.923972 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824152 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.891158 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209273 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499019 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374260 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842223489 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241806283 Ry :2S 001: 2S -59.165261961 Ry :2PP001: 2P* -50.867566152 Ry :2P 001: 2P -49.950135333 Ry :3S 001: 3S -5.833978346 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.593 0.000 0.000 -585.593 :1S 002: 1S -860.074086333 Ry :2S 002: 2S -108.206306305 Ry :2PP002: 2P* -96.562886606 Ry :2P 002: 2P -93.875598908 Ry :3S 002: 3S -12.963121460 Ry :3PP002: 3P* -9.052078179 Ry :3P 002: 3P -8.683026365 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545718728 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.461 0.000 0.000 -763.461 :1S 004: 1S -2844.676051020 Ry :2S 004: 2S -451.660219073 Ry :2PP004: 2P* -425.874527351 Ry :2P 004: 2P -395.509174454 Ry :3S 004: 3S -95.665016504 Ry :3PP004: 3P* -84.799059805 Ry :3P 004: 3P -78.880571149 Ry :3DD004: 3D* -59.858741588 Ry :3D 004: 3D -58.592581864 Ry :4S 004: 4S -18.370877167 Ry :4PP004: 4P* -14.374067156 Ry :4P 004: 4P -13.116303767 Ry :4DD004: 4D* -6.567884085 Ry :4D 004: 4D -6.349768720 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843172 0.000000 14883.134902 14888.978074 :RTO002: 2 39.261124 0.000000 34991.573374 35030.834497 :RTO003: 3 15.200781 0.000000 304.049988 319.250769 :RTO004: 4 321.195431 0.000000 350518.822422 350840.017853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213550 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0000354 for atom 1 spin 1) 0.0000205 :BIG check (qbig,qrms,qtot) 0.118D-04 0.171D-04 0.205D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.719D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.210D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.156D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.4984 Expected 0.4732 Next 0.4037 All 0.4260 :INFO : Bounds 0.400D+00 0.200D+00 0.248D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.421 RED 0.498 PRED 0.473 NEXT 0.404 :INFO : DMIXM and Projections 0.200D+00 0.404D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.536D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.571D-03 |PRATT|= 0.140D-03 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234022 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213544 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.719 0.000 0.000 155.719 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.719 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.719000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86337 *10**21 V / m**2 V20 TOT/SRF= 0.74770 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43168 0.00000 0.00000 -0.43168 0.00000 0.00000 0.00000 -0.43168 0.00000 0.00000 -0.43168 0.00000 0.00000 0.00000 0.86337 0.00000 0.00000 0.86337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92252 *10**21 V / m**2 V20 TOT/SRF= -1.66495 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96126 0.00000 0.00000 0.96126 0.00000 0.00000 0.00000 0.96126 0.00000 0.00000 0.96126 0.00000 0.00000 0.00000 -1.92252 0.00000 0.00000 -1.92252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07954 *10**21 V / m**2 V20 TOT/SRF= 0.93491 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53977 0.00000 0.00000 -0.53977 0.00000 0.00000 0.00000 -0.53977 0.00000 0.00000 -0.53977 0.00000 0.00000 0.00000 1.07954 0.00000 0.00000 1.07954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89517E-01 :EFG004: EFG = 3.38529 *10**21 V / m**2 V20 TOT/SRF= 2.93175 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69264 0.00000 0.00000 -1.69264 0.00000 0.00000 0.00000 -1.69264 0.00000 0.00000 -1.69264 0.00000 0.00000 0.00000 3.38529 0.00000 0.00000 3.38529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.834 0.000 0.000 740.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.451 0.000 0.000 884.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984111E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216216E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216216E-02 :DEN : DENSITY INTEGRALS = -19163.388426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28843 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450961 -3.3450961 -3.3409914 -3.3409914 -3.3353014 :EIG00006: -3.3344294 -1.9699278 -1.9696857 -1.9691124 -1.9691124 :EIG00011: -1.9690555 -1.9690555 -1.9689415 -1.9689216 -1.9680761 :EIG00016: -1.9680306 -1.7317811 -1.7151088 -0.7946832 -0.6966155 :EIG00021: -0.5455961 -0.5455961 -0.5190719 -0.5105322 -0.5105322 :EIG00026: -0.4260041 -0.2543269 -0.1731289 0.2467270 0.2830068 :EIG00031: 0.2857129 0.3035659 0.3035659 0.3386261 0.3386261 :EIG00036: 0.3439018 0.3945393 0.4135564 0.4135564 0.4139792 :EIG00041: 0.4139792 0.4919467 0.5300383 0.5305631 0.5573994 :EIG00046: 0.5573994 0.5724317 0.6798166 0.7547600 0.7547600 :EIG00051: 0.7580818 0.7831214 0.8341765 0.8354864 0.8365014 :EIG00056: 0.8476897 0.8476897 0.8567293 0.8567293 0.8585127 :EIG00061: 0.8619800 0.8664800 0.8664800 0.8738243 0.8823401 :EIG00066: 0.8823401 0.8997619 0.9360203 0.9628820 0.9929430 :EIG00071: 1.0102400 1.0599733 1.0797216 1.0869653 1.0869653 :EIG00076: 1.1075602 1.1075602 1.1827917 1.2506633 1.2506633 :EIG00081: 1.2673792 1.3575419 1.4377982 1.4616477 1.4616477 :EIG00086: 1.5270512 1.5308668 1.5705408 1.5767509 1.5767509 :EIG00091: 1.6784591 1.6784591 1.6930606 1.7609141 1.8689519 :EIG00096: 1.9086332 1.9086332 1.9480470 1.9673850 1.9673850 :EIG00101: 1.9685424 1.9909500 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421622 2.00000000 :BAN00039: 39 0.378812 0.441294 2.00000000 :BAN00040: 40 0.401069 0.443112 2.00000000 :BAN00041: 41 0.413576 0.460300 2.00000000 :BAN00042: 42 0.442367 0.496384 2.00000000 :BAN00043: 43 0.452406 0.530041 2.00000000 :BAN00044: 44 0.460539 0.547891 1.98175609 :BAN00045: 45 0.496396 0.558895 1.93245467 :BAN00046: 46 0.498342 0.558895 1.90568445 :BAN00047: 47 0.516163 0.658485 0.09580314 :BAN00048: 48 0.519686 0.681890 0.08430166 :BAN00049: 49 0.595432 0.754760 0.00000000 :BAN00050: 50 0.595888 0.754760 0.00000000 :BAN00051: 51 0.744214 0.835030 0.00000000 :BAN00052: 52 0.783121 0.836245 0.00000000 :BAN00053: 53 0.821910 0.841640 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3108 1.2895 1.1589 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1281 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.914718 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.891895 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209253 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499020 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374116 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842130187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241814370 Ry :2S 001: 2S -59.165268914 Ry :2PP001: 2P* -50.867573428 Ry :2P 001: 2P -49.950142578 Ry :3S 001: 3S -5.833974371 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.333 0.000 0.000 -585.333 :1S 002: 1S -860.074084869 Ry :2S 002: 2S -108.206306325 Ry :2PP002: 2P* -96.562886341 Ry :2P 002: 2P -93.875598679 Ry :3S 002: 3S -12.963124269 Ry :3PP002: 3P* -9.052080974 Ry :3P 002: 3P -8.683029196 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721963 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.054 0.000 0.000 -763.054 :1S 004: 1S -2844.676058356 Ry :2S 004: 2S -451.660225421 Ry :2PP004: 2P* -425.874533953 Ry :2P 004: 2P -395.509180972 Ry :3S 004: 3S -95.665020431 Ry :3PP004: 3P* -84.799063856 Ry :3P 004: 3P -78.880575074 Ry :3DD004: 3D* -59.858745865 Ry :3D 004: 3D -58.592586097 Ry :4S 004: 4S -18.370878519 Ry :4PP004: 4P* -14.374068453 Ry :4P 004: 4P -13.116304966 Ry :4DD004: 4D* -6.567885179 Ry :4D 004: 4D -6.349769788 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843081 0.000000 14883.133825 14888.976906 :RTO002: 2 39.261211 0.000000 34991.573766 35030.834977 :RTO003: 3 15.200780 0.000000 304.049997 319.250778 :RTO004: 4 321.195393 0.000000 350518.819042 350840.014435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470166 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234022 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213544 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000093 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000333 for atom 1 spin 1) 0.0000120 :BIG check (qbig,qrms,qtot) 0.111D-04 0.123D-04 0.120D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.408D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.153D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.153D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 0.6527 Expected 0.4037 Next 0.2466 All 0.7081 :INFO : Bounds 0.282D+00 0.200D+00 0.406D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.299 RED 0.653 PRED 0.404 NEXT 0.247 :INFO : DMIXM and Projections 0.200D+00 0.247D+00 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.293D-04 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.989D-04 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.501 0.000 0.000 155.501 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.501 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86222 *10**21 V / m**2 V20 TOT/SRF= 0.74670 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43111 0.00000 0.00000 -0.43111 0.00000 0.00000 0.00000 -0.43111 0.00000 0.00000 -0.43111 0.00000 0.00000 0.00000 0.86222 0.00000 0.00000 0.86222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92423 *10**21 V / m**2 V20 TOT/SRF= -1.66643 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96211 0.00000 0.00000 0.96211 0.00000 0.00000 0.00000 0.96211 0.00000 0.00000 0.96211 0.00000 0.00000 0.00000 -1.92423 0.00000 0.00000 -1.92423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07958 *10**21 V / m**2 V20 TOT/SRF= 0.93494 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 1.07958 0.00000 0.00000 1.07958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38577 *10**21 V / m**2 V20 TOT/SRF= 2.93216 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69288 0.00000 0.00000 -1.69288 0.00000 0.00000 0.00000 -1.69288 0.00000 0.00000 -1.69288 0.00000 0.00000 0.00000 3.38577 0.00000 0.00000 3.38577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.759 0.000 0.000 740.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.391 0.000 0.000 884.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653777E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :DEN : DENSITY INTEGRALS = -19163.388651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28843 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450968 -3.3450968 -3.3409921 -3.3409921 -3.3352968 :EIG00006: -3.3344248 -1.9699285 -1.9696864 -1.9691127 -1.9691127 :EIG00011: -1.9690558 -1.9690558 -1.9689422 -1.9689223 -1.9680762 :EIG00016: -1.9680308 -1.7317788 -1.7151066 -0.7946817 -0.6966141 :EIG00021: -0.5455939 -0.5455939 -0.5190698 -0.5105300 -0.5105300 :EIG00026: -0.4260024 -0.2543274 -0.1731292 0.2467279 0.2830070 :EIG00031: 0.2857145 0.3035674 0.3035674 0.3386268 0.3386268 :EIG00036: 0.3439012 0.3945373 0.4135578 0.4135578 0.4139794 :EIG00041: 0.4139794 0.4919496 0.5300366 0.5305656 0.5574002 :EIG00046: 0.5574002 0.5724301 0.6798172 0.7547611 0.7547611 :EIG00051: 0.7580838 0.7831233 0.8341789 0.8354860 0.8365022 :EIG00056: 0.8476920 0.8476920 0.8567315 0.8567315 0.8585149 :EIG00061: 0.8619819 0.8664822 0.8664822 0.8738265 0.8823424 :EIG00066: 0.8823424 0.8997639 0.9360223 0.9628838 0.9929449 :EIG00071: 1.0102421 1.0599743 1.0797228 1.0869657 1.0869657 :EIG00076: 1.1075615 1.1075615 1.1827932 1.2506641 1.2506641 :EIG00081: 1.2673808 1.3575422 1.4377985 1.4616484 1.4616484 :EIG00086: 1.5270506 1.5308684 1.5705405 1.5767512 1.5767512 :EIG00091: 1.6784604 1.6784604 1.6930603 1.7609153 1.8689529 :EIG00096: 1.9086338 1.9086338 1.9480488 1.9673857 1.9673857 :EIG00101: 1.9685435 1.9909509 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370284 0.421623 2.00000000 :BAN00039: 39 0.378812 0.441295 2.00000000 :BAN00040: 40 0.401070 0.443112 2.00000000 :BAN00041: 41 0.413577 0.460299 2.00000000 :BAN00042: 42 0.442367 0.496387 2.00000000 :BAN00043: 43 0.452406 0.530039 2.00000000 :BAN00044: 44 0.460539 0.547893 1.98175290 :BAN00045: 45 0.496395 0.558896 1.93245470 :BAN00046: 46 0.498343 0.558896 1.90567997 :BAN00047: 47 0.516162 0.658486 0.09580605 :BAN00048: 48 0.519686 0.681890 0.08430638 :BAN00049: 49 0.595432 0.754761 0.00000000 :BAN00050: 50 0.595888 0.754761 0.00000000 :BAN00051: 51 0.744216 0.835033 0.00000000 :BAN00052: 52 0.783123 0.836248 0.00000000 :BAN00053: 53 0.821912 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3108 1.2896 1.1589 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1281 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.916326 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.891843 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209250 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499018 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374206 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842064863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241814226 Ry :2S 001: 2S -59.165267697 Ry :2PP001: 2P* -50.867572336 Ry :2P 001: 2P -49.950141476 Ry :3S 001: 3S -5.833973150 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.275 0.000 0.000 -585.275 :1S 002: 1S -860.074084582 Ry :2S 002: 2S -108.206306851 Ry :2PP002: 2P* -96.562886762 Ry :2P 002: 2P -93.875599113 Ry :3S 002: 3S -12.963124746 Ry :3PP002: 3P* -9.052081436 Ry :3P 002: 3P -8.683029649 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545722471 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.988 0.000 0.000 -762.988 :1S 004: 1S -2844.676057440 Ry :2S 004: 2S -451.660224379 Ry :2PP004: 2P* -425.874532953 Ry :2P 004: 2P -395.509179959 Ry :3S 004: 3S -95.665018934 Ry :3PP004: 3P* -84.799062384 Ry :3P 004: 3P -78.880573576 Ry :3DD004: 3D* -59.858744440 Ry :3D 004: 3D -58.592584663 Ry :4S 004: 4S -18.370876372 Ry :4PP004: 4P* -14.374066288 Ry :4P 004: 4P -13.116302772 Ry :4DD004: 4D* -6.567882952 Ry :4D 004: 4D -6.349767554 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843091 0.000000 14883.132963 14888.976054 :RTO002: 2 39.261228 0.000000 34991.573701 35030.834929 :RTO003: 3 15.200785 0.000000 304.050003 319.250788 :RTO004: 4 321.195357 0.000000 350518.817122 350840.012478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234124 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000005 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000185 for atom 1 spin 1) 0.0000073 :BIG check (qbig,qrms,qtot) 0.618D-05 0.724D-05 0.728D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.239D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.926D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.569D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.153D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.5957 Expected 0.2466 Next 0.2881 All 0.6038 :INFO : Bounds 0.331D+00 0.200D+00 0.347D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.195 RED 0.596 PRED 0.247 NEXT 0.288 :INFO : DMIXM and Projections 0.200D+00 0.288D+00 :DIRP : |BROYD|= 0.292D-04 |PRATT|= 0.166D-04 ANGLE= 20.0 DEGREES :DIRB : |BROYD|= 0.764D-04 |PRATT|= 0.596D-04 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470217 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445099 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.484 0.000 0.000 155.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.403 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.403000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86126 *10**21 V / m**2 V20 TOT/SRF= 0.74587 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43063 0.00000 0.00000 -0.43063 0.00000 0.00000 0.00000 -0.43063 0.00000 0.00000 -0.43063 0.00000 0.00000 0.00000 0.86126 0.00000 0.00000 0.86126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92505 *10**21 V / m**2 V20 TOT/SRF= -1.66714 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96253 0.00000 0.00000 0.96253 0.00000 0.00000 0.00000 0.96253 0.00000 0.00000 0.96253 0.00000 0.00000 0.00000 -1.92505 0.00000 0.00000 -1.92505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07958 *10**21 V / m**2 V20 TOT/SRF= 0.93495 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 1.07958 0.00000 0.00000 1.07958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38600 *10**21 V / m**2 V20 TOT/SRF= 2.93236 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69300 0.00000 0.00000 -1.69300 0.00000 0.00000 0.00000 -1.69300 0.00000 0.00000 -1.69300 0.00000 0.00000 0.00000 3.38600 0.00000 0.00000 3.38600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.797 0.000 0.000 740.797 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.427 0.000 0.000 884.427 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :DEN : DENSITY INTEGRALS = -19163.388803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28843 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450971 -3.3450971 -3.3409924 -3.3409924 -3.3352932 :EIG00006: -3.3344212 -1.9699283 -1.9696861 -1.9691122 -1.9691122 :EIG00011: -1.9690553 -1.9690553 -1.9689419 -1.9689220 -1.9680756 :EIG00016: -1.9680302 -1.7317784 -1.7151062 -0.7946812 -0.6966136 :EIG00021: -0.5455934 -0.5455934 -0.5190694 -0.5105295 -0.5105295 :EIG00026: -0.4260020 -0.2543278 -0.1731291 0.2467282 0.2830075 :EIG00031: 0.2857151 0.3035679 0.3035679 0.3386274 0.3386274 :EIG00036: 0.3439007 0.3945359 0.4135583 0.4135583 0.4139795 :EIG00041: 0.4139795 0.4919517 0.5300356 0.5305675 0.5574010 :EIG00046: 0.5574010 0.5724290 0.6798177 0.7547620 0.7547620 :EIG00051: 0.7580847 0.7831239 0.8341792 0.8354856 0.8365024 :EIG00056: 0.8476923 0.8476923 0.8567318 0.8567318 0.8585153 :EIG00061: 0.8619822 0.8664825 0.8664825 0.8738268 0.8823427 :EIG00066: 0.8823427 0.8997646 0.9360226 0.9628843 0.9929454 :EIG00071: 1.0102428 1.0599745 1.0797235 1.0869656 1.0869656 :EIG00076: 1.1075617 1.1075617 1.1827939 1.2506644 1.2506644 :EIG00081: 1.2673814 1.3575423 1.4377990 1.4616487 1.4616487 :EIG00086: 1.5270503 1.5308691 1.5705403 1.5767513 1.5767513 :EIG00091: 1.6784609 1.6784609 1.6930600 1.7609158 1.8689532 :EIG00096: 1.9086341 1.9086341 1.9480497 1.9673861 1.9673861 :EIG00101: 1.9685439 1.9909510 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370284 0.421624 2.00000000 :BAN00039: 39 0.378812 0.441296 2.00000000 :BAN00040: 40 0.401071 0.443113 2.00000000 :BAN00041: 41 0.413577 0.460299 2.00000000 :BAN00042: 42 0.442367 0.496389 2.00000000 :BAN00043: 43 0.452407 0.530038 2.00000000 :BAN00044: 44 0.460540 0.547894 1.98175052 :BAN00045: 45 0.496395 0.558897 1.93245464 :BAN00046: 46 0.498343 0.558897 1.90567649 :BAN00047: 47 0.516162 0.658487 0.09580839 :BAN00048: 48 0.519687 0.681891 0.08430996 :BAN00049: 49 0.595432 0.754762 0.00000000 :BAN00050: 50 0.595889 0.754762 0.00000000 :BAN00051: 51 0.744217 0.835033 0.00000000 :BAN00052: 52 0.783124 0.836248 0.00000000 :BAN00053: 53 0.821912 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3108 1.2896 1.1589 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3961 6.1281 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.917544 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824173 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.891769 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209244 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499018 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374277 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842021623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7493920421 = 26.2126117522 sum_i Sigma_oo(i)*n(i)/2= 82.1244706774 *n/2= 82.1292904818 :EORB -0.643833251884 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241810317 Ry :2S 001: 2S -59.165264451 Ry :2PP001: 2P* -50.867568972 Ry :2P 001: 2P -49.950138123 Ry :3S 001: 3S -5.833972022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.294 0.000 0.000 -585.294 :1S 002: 1S -860.074084010 Ry :2S 002: 2S -108.206306474 Ry :2PP002: 2P* -96.562886362 Ry :2P 002: 2P -93.875598716 Ry :3S 002: 3S -12.963124275 Ry :3PP002: 3P* -9.052080964 Ry :3P 002: 3P -8.683029174 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545722575 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.015 0.000 0.000 -763.015 :1S 004: 1S -2844.676056831 Ry :2S 004: 2S -451.660223954 Ry :2PP004: 2P* -425.874532492 Ry :2P 004: 2P -395.509179511 Ry :3S 004: 3S -95.665018785 Ry :3PP004: 3P* -84.799062223 Ry :3P 004: 3P -78.880573424 Ry :3DD004: 3D* -59.858744258 Ry :3D 004: 3D -58.592584485 Ry :4S 004: 4S -18.370876259 Ry :4PP004: 4P* -14.374066166 Ry :4P 004: 4P -13.116302643 Ry :4DD004: 4D* -6.567882801 Ry :4D 004: 4D -6.349767401 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843100 0.000000 14883.132592 14888.975692 :RTO002: 2 39.261227 0.000000 34991.573688 35030.834916 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195371 0.000000 350518.816313 350840.011683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470217 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000104 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000009 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000104 for atom 1 spin 1) 0.0000048 :BIG check (qbig,qrms,qtot) 0.346D-05 0.452D-05 0.482D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10891 DISTAN 0.147D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.534D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.176D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.166D+01 :INFO : Block 5 0.174D+01 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.5964 Expected 0.2881 Next 0.1947 All 0.5802 :INFO : Bounds 0.345D+00 0.200D+00 0.514D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.195 RED 0.596 PRED 0.288 NEXT 0.195 :INFO : DMIXM and Projections 0.200D+00 0.195D+00 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.102D-04 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.878D-04 |PRATT|= 0.346D-04 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.503 0.000 0.000 155.503 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.412 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.503 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.412000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86010 *10**21 V / m**2 V20 TOT/SRF= 0.74487 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43005 0.00000 0.00000 -0.43005 0.00000 0.00000 0.00000 -0.43005 0.00000 0.00000 -0.43005 0.00000 0.00000 0.00000 0.86010 0.00000 0.00000 0.86010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92593 *10**21 V / m**2 V20 TOT/SRF= -1.66790 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96297 0.00000 0.00000 0.96297 0.00000 0.00000 0.00000 0.96297 0.00000 0.00000 0.96297 0.00000 0.00000 0.00000 -1.92593 0.00000 0.00000 -1.92593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38634 *10**21 V / m**2 V20 TOT/SRF= 2.93265 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69317 0.00000 0.00000 -1.69317 0.00000 0.00000 0.00000 -1.69317 0.00000 0.00000 -1.69317 0.00000 0.00000 0.00000 3.38634 0.00000 0.00000 3.38634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.842 0.000 0.000 740.842 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.461 0.000 0.000 884.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216206E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216206E-02 :DEN : DENSITY INTEGRALS = -19163.389004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450993 -3.3450993 -3.3409946 -3.3409946 -3.3352902 :EIG00006: -3.3344182 -1.9699264 -1.9696842 -1.9691101 -1.9691101 :EIG00011: -1.9690532 -1.9690532 -1.9689401 -1.9689202 -1.9680734 :EIG00016: -1.9680280 -1.7317780 -1.7151058 -0.7946804 -0.6966127 :EIG00021: -0.5455929 -0.5455929 -0.5190691 -0.5105289 -0.5105289 :EIG00026: -0.4260016 -0.2543280 -0.1731286 0.2467285 0.2830077 :EIG00031: 0.2857160 0.3035686 0.3035686 0.3386276 0.3386276 :EIG00036: 0.3438996 0.3945328 0.4135591 0.4135591 0.4139795 :EIG00041: 0.4139795 0.4919532 0.5300325 0.5305690 0.5574010 :EIG00046: 0.5574010 0.5724260 0.6798183 0.7547629 0.7547629 :EIG00051: 0.7580857 0.7831247 0.8341795 0.8354844 0.8365026 :EIG00056: 0.8476927 0.8476927 0.8567322 0.8567322 0.8585157 :EIG00061: 0.8619825 0.8664827 0.8664827 0.8738271 0.8823430 :EIG00066: 0.8823430 0.8997654 0.9360228 0.9628849 0.9929461 :EIG00071: 1.0102435 1.0599746 1.0797243 1.0869655 1.0869655 :EIG00076: 1.1075619 1.1075619 1.1827947 1.2506648 1.2506648 :EIG00081: 1.2673822 1.3575421 1.4377996 1.4616488 1.4616488 :EIG00086: 1.5270497 1.5308700 1.5705403 1.5767512 1.5767512 :EIG00091: 1.6784617 1.6784617 1.6930593 1.7609162 1.8689535 :EIG00096: 1.9086343 1.9086343 1.9480506 1.9673866 1.9673866 :EIG00101: 1.9685443 1.9909509 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421625 2.00000000 :BAN00039: 39 0.378811 0.441297 2.00000000 :BAN00040: 40 0.401071 0.443113 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442367 0.496390 2.00000000 :BAN00043: 43 0.452407 0.530035 2.00000000 :BAN00044: 44 0.460540 0.547896 1.98174660 :BAN00045: 45 0.496393 0.558897 1.93245430 :BAN00046: 46 0.498343 0.558897 1.90566990 :BAN00047: 47 0.516160 0.658487 0.09581046 :BAN00048: 48 0.519686 0.681891 0.08431340 :BAN00049: 49 0.595431 0.754763 0.00000000 :BAN00050: 50 0.595888 0.754763 0.00000000 :BAN00051: 51 0.744217 0.835033 0.00000000 :BAN00052: 52 0.783125 0.836248 0.00000000 :BAN00053: 53 0.821913 0.841643 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.033033 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.900973 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421382 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208829 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371621 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841649736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241807346 Ry :2S 001: 2S -59.165262420 Ry :2PP001: 2P* -50.867566786 Ry :2P 001: 2P -49.950135952 Ry :3S 001: 3S -5.833972389 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.316 0.000 0.000 -585.316 :1S 002: 1S -860.074081120 Ry :2S 002: 2S -108.206303978 Ry :2PP002: 2P* -96.562883810 Ry :2P 002: 2P -93.875596171 Ry :3S 002: 3S -12.963122157 Ry :3PP002: 3P* -9.052078854 Ry :3P 002: 3P -8.683027072 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721799 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.039 0.000 0.000 -763.039 :1S 004: 1S -2844.676056228 Ry :2S 004: 2S -451.660223522 Ry :2PP004: 2P* -425.874532026 Ry :2P 004: 2P -395.509179057 Ry :3S 004: 3S -95.665018622 Ry :3PP004: 3P* -84.799062048 Ry :3P 004: 3P -78.880573260 Ry :3DD004: 3D* -59.858744063 Ry :3D 004: 3D -58.592584294 Ry :4S 004: 4S -18.370876155 Ry :4PP004: 4P* -14.374066056 Ry :4P 004: 4P -13.116302526 Ry :4DD004: 4D* -6.567882667 Ry :4D 004: 4D -6.349767264 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843246 0.000000 14883.132174 14888.975421 :RTO002: 2 39.260800 0.000000 34991.573632 35030.834432 :RTO003: 3 15.200801 0.000000 304.050007 319.250807 :RTO004: 4 321.196504 0.000000 350518.815427 350840.011931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213819 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000677 :DIS : CHARGE DISTANCE ( 0.0006353 for atom 1 spin 1) 0.0002363 :BIG check (qbig,qrms,qtot) 0.212D-03 0.239D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.408D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.178D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.175D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 45.7962 Expected 0.1947 Next 0.0111 All 56.4161 :INFO : Bounds 0.100D+00 0.200D+00 0.904D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.271 RED 45.796 PRED 0.195 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.111D-01 :DIRP : |BROYD|= 0.656D-04 |PRATT|= 0.145D-03 ANGLE= 69.6 DEGREES :DIRB : |BROYD|= 0.954D-04 |PRATT|= 0.977D-03 ANGLE= 71.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234089 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.526 0.000 0.000 155.526 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.526 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.526000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86079 *10**21 V / m**2 V20 TOT/SRF= 0.74547 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43040 0.00000 0.00000 -0.43040 0.00000 0.00000 0.00000 -0.43040 0.00000 0.00000 -0.43040 0.00000 0.00000 0.00000 0.86079 0.00000 0.00000 0.86079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92491 *10**21 V / m**2 V20 TOT/SRF= -1.66702 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96246 0.00000 0.00000 0.96246 0.00000 0.00000 0.00000 0.96246 0.00000 0.00000 0.96246 0.00000 0.00000 0.00000 -1.92491 0.00000 0.00000 -1.92491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07957 *10**21 V / m**2 V20 TOT/SRF= 0.93493 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53978 0.00000 0.00000 -0.53978 0.00000 0.00000 0.00000 -0.53978 0.00000 0.00000 -0.53978 0.00000 0.00000 0.00000 1.07957 0.00000 0.00000 1.07957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38574 *10**21 V / m**2 V20 TOT/SRF= 2.93214 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69287 0.00000 0.00000 -1.69287 0.00000 0.00000 0.00000 -1.69287 0.00000 0.00000 -1.69287 0.00000 0.00000 0.00000 3.38574 0.00000 0.00000 3.38574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.815 0.000 0.000 740.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.448 0.000 0.000 884.448 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586250E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586250E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653773E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653773E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :DEN : DENSITY INTEGRALS = -19163.388841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451004 -3.3451004 -3.3409957 -3.3409957 -3.3352929 :EIG00006: -3.3344209 -1.9699263 -1.9696841 -1.9691103 -1.9691103 :EIG00011: -1.9690534 -1.9690534 -1.9689400 -1.9689201 -1.9680738 :EIG00016: -1.9680283 -1.7317783 -1.7151060 -0.7946807 -0.6966130 :EIG00021: -0.5455932 -0.5455932 -0.5190693 -0.5105293 -0.5105293 :EIG00026: -0.4260018 -0.2543281 -0.1731290 0.2467281 0.2830070 :EIG00031: 0.2857157 0.3035684 0.3035684 0.3386267 0.3386267 :EIG00036: 0.3438992 0.3945325 0.4135587 0.4135587 0.4139788 :EIG00041: 0.4139788 0.4919512 0.5300319 0.5305672 0.5573998 :EIG00046: 0.5573998 0.5724253 0.6798176 0.7547619 0.7547619 :EIG00051: 0.7580847 0.7831241 0.8341794 0.8354839 0.8365021 :EIG00056: 0.8476925 0.8476925 0.8567320 0.8567320 0.8585154 :EIG00061: 0.8619822 0.8664826 0.8664826 0.8738270 0.8823429 :EIG00066: 0.8823429 0.8997648 0.9360225 0.9628844 0.9929455 :EIG00071: 1.0102430 1.0599739 1.0797238 1.0869651 1.0869651 :EIG00076: 1.1075616 1.1075616 1.1827941 1.2506643 1.2506643 :EIG00081: 1.2673815 1.3575418 1.4377990 1.4616482 1.4616482 :EIG00086: 1.5270494 1.5308691 1.5705400 1.5767505 1.5767505 :EIG00091: 1.6784611 1.6784611 1.6930588 1.7609154 1.8689529 :EIG00096: 1.9086335 1.9086335 1.9480496 1.9673861 1.9673861 :EIG00101: 1.9685436 1.9909505 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378810 0.441295 2.00000000 :BAN00040: 40 0.401071 0.443112 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442366 0.496388 2.00000000 :BAN00043: 43 0.452406 0.530034 2.00000000 :BAN00044: 44 0.460539 0.547894 1.98174842 :BAN00045: 45 0.496392 0.558896 1.93245570 :BAN00046: 46 0.498341 0.558896 1.90567358 :BAN00047: 47 0.516159 0.658486 0.09581016 :BAN00048: 48 0.519685 0.681890 0.08431215 :BAN00049: 49 0.595430 0.754762 0.00000000 :BAN00050: 50 0.595886 0.754762 0.00000000 :BAN00051: 51 0.744216 0.835033 0.00000000 :BAN00052: 52 0.783124 0.836248 0.00000000 :BAN00053: 53 0.821912 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.032546 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.900991 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208842 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499107 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371532 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841704449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241812825 Ry :2S 001: 2S -59.165266390 Ry :2PP001: 2P* -50.867570979 Ry :2P 001: 2P -49.950140124 Ry :3S 001: 3S -5.833974095 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.299 0.000 0.000 -585.299 :1S 002: 1S -860.074081603 Ry :2S 002: 2S -108.206304202 Ry :2PP002: 2P* -96.562884073 Ry :2P 002: 2P -93.875596430 Ry :3S 002: 3S -12.963122284 Ry :3PP002: 3P* -9.052078984 Ry :3P 002: 3P -8.683027202 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545720945 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.040 0.000 0.000 -763.040 :1S 004: 1S -2844.676056891 Ry :2S 004: 2S -451.660223907 Ry :2PP004: 2P* -425.874532464 Ry :2P 004: 2P -395.509179476 Ry :3S 004: 3S -95.665018619 Ry :3PP004: 3P* -84.799062061 Ry :3P 004: 3P -78.880573259 Ry :3DD004: 3D* -59.858744104 Ry :3D 004: 3D -58.592584329 Ry :4S 004: 4S -18.370876118 Ry :4PP004: 4P* -14.374066031 Ry :4P 004: 4P -13.116302512 Ry :4DD004: 4D* -6.567882677 Ry :4D 004: 4D -6.349767278 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843245 0.000000 14883.132792 14888.976038 :RTO002: 2 39.260787 0.000000 34991.573563 35030.834349 :RTO003: 3 15.200799 0.000000 304.050003 319.250801 :RTO004: 4 321.196491 0.000000 350518.816963 350840.013454 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213808 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234089 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000663 :DIS : CHARGE DISTANCE ( 0.0006282 for atom 1 spin 1) 0.0002329 :BIG check (qbig,qrms,qtot) 0.209D-03 0.236D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.400D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.187D+01 :INFO : Block 5 0.179D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9861 Expected 0.0111 Next 0.0074 All 0.9902 :INFO : Bounds 0.101D+00 0.200D+00 0.135D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.361 RED 0.986 PRED 0.011 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.739D-02 :DIRP : |BROYD|= 0.692D-04 |PRATT|= 0.148D-03 ANGLE= 111.2 DEGREES :DIRB : |BROYD|= 0.955D-04 |PRATT|= 0.978D-03 ANGLE= 105.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.516 0.000 0.000 155.516 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.408 0.000 0.000 121.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.516 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.516000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.408000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.85983 *10**21 V / m**2 V20 TOT/SRF= 0.74464 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42992 0.00000 0.00000 -0.42992 0.00000 0.00000 0.00000 -0.42992 0.00000 0.00000 -0.42992 0.00000 0.00000 0.00000 0.85983 0.00000 0.00000 0.85983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92558 *10**21 V / m**2 V20 TOT/SRF= -1.66760 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96279 0.00000 0.00000 0.96279 0.00000 0.00000 0.00000 0.96279 0.00000 0.00000 0.96279 0.00000 0.00000 0.00000 -1.92558 0.00000 0.00000 -1.92558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07959 *10**21 V / m**2 V20 TOT/SRF= 0.93495 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07959 0.00000 0.00000 1.07959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38632 *10**21 V / m**2 V20 TOT/SRF= 2.93264 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 3.38632 0.00000 0.00000 3.38632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.847 0.000 0.000 740.847 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.474 0.000 0.000 884.474 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586043E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586043E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653798E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653798E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216209E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216209E-02 :DEN : DENSITY INTEGRALS = -19163.388912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451000 -3.3451000 -3.3409953 -3.3409953 -3.3352900 :EIG00006: -3.3344179 -1.9699273 -1.9696851 -1.9691111 -1.9691111 :EIG00011: -1.9690542 -1.9690542 -1.9689410 -1.9689211 -1.9680745 :EIG00016: -1.9680290 -1.7317783 -1.7151061 -0.7946807 -0.6966130 :EIG00021: -0.5455932 -0.5455932 -0.5190694 -0.5105292 -0.5105292 :EIG00026: -0.4260019 -0.2543282 -0.1731289 0.2467282 0.2830075 :EIG00031: 0.2857158 0.3035684 0.3035684 0.3386276 0.3386276 :EIG00036: 0.3438993 0.3945324 0.4135588 0.4135588 0.4139794 :EIG00041: 0.4139794 0.4919533 0.5300319 0.5305690 0.5574010 :EIG00046: 0.5574010 0.5724254 0.6798180 0.7547628 0.7547628 :EIG00051: 0.7580855 0.7831245 0.8341791 0.8354841 0.8365025 :EIG00056: 0.8476923 0.8476923 0.8567319 0.8567319 0.8585154 :EIG00061: 0.8619823 0.8664824 0.8664824 0.8738268 0.8823427 :EIG00066: 0.8823427 0.8997651 0.9360226 0.9628845 0.9929459 :EIG00071: 1.0102432 1.0599745 1.0797240 1.0869653 1.0869653 :EIG00076: 1.1075617 1.1075617 1.1827944 1.2506646 1.2506646 :EIG00081: 1.2673821 1.3575420 1.4377992 1.4616486 1.4616486 :EIG00086: 1.5270497 1.5308697 1.5705404 1.5767512 1.5767512 :EIG00091: 1.6784614 1.6784614 1.6930594 1.7609160 1.8689534 :EIG00096: 1.9086342 1.9086342 1.9480504 1.9673863 1.9673863 :EIG00101: 1.9685441 1.9909506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378811 0.441297 2.00000000 :BAN00040: 40 0.401071 0.443113 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442367 0.496391 2.00000000 :BAN00043: 43 0.452407 0.530034 2.00000000 :BAN00044: 44 0.460540 0.547896 1.98174587 :BAN00045: 45 0.496393 0.558897 1.93245309 :BAN00046: 46 0.498343 0.558897 1.90566789 :BAN00047: 47 0.516160 0.658487 0.09581022 :BAN00048: 48 0.519686 0.681891 0.08431357 :BAN00049: 49 0.595431 0.754763 0.00000000 :BAN00050: 50 0.595887 0.754763 0.00000000 :BAN00051: 51 0.744217 0.835033 0.00000000 :BAN00052: 52 0.783125 0.836248 0.00000000 :BAN00053: 53 0.821913 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.033337 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901001 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421382 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208830 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371603 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841687448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241807079 Ry :2S 001: 2S -59.165262681 Ry :2PP001: 2P* -50.867566982 Ry :2P 001: 2P -49.950136153 Ry :3S 001: 3S -5.833972779 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.321 0.000 0.000 -585.321 :1S 002: 1S -860.074082793 Ry :2S 002: 2S -108.206305313 Ry :2PP002: 2P* -96.562885195 Ry :2P 002: 2P -93.875597549 Ry :3S 002: 3S -12.963123181 Ry :3PP002: 3P* -9.052079876 Ry :3P 002: 3P -8.683028088 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721804 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.053 0.000 0.000 -763.053 :1S 004: 1S -2844.676056003 Ry :2S 004: 2S -451.660223368 Ry :2PP004: 2P* -425.874531853 Ry :2P 004: 2P -395.509178891 Ry :3S 004: 3S -95.665018642 Ry :3PP004: 3P* -84.799062059 Ry :3P 004: 3P -78.880573281 Ry :3DD004: 3D* -59.858744058 Ry :3D 004: 3D -58.592584293 Ry :4S 004: 4S -18.370876387 Ry :4PP004: 4P* -14.374066293 Ry :4P 004: 4P -13.116302773 Ry :4DD004: 4D* -6.567882927 Ry :4D 004: 4D -6.349767527 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843243 0.000000 14883.132351 14888.975594 :RTO002: 2 39.260813 0.000000 34991.573686 35030.834499 :RTO003: 3 15.200800 0.000000 304.050006 319.250806 :RTO004: 4 321.196505 0.000000 350518.815773 350840.012278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462470 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213816 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000218 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0006332 for atom 1 spin 1) 0.0002363 :BIG check (qbig,qrms,qtot) 0.211D-03 0.239D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10889 DISTAN 0.409D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.207D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.0159 Expected 0.0074 Next 0.0037 All 1.0097 :INFO : Bounds 0.100D+00 0.200D+00 0.269D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.481 RED 1.016 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.372D-02 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.155D-03 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.346D-04 |PRATT|= 0.978D-03 ANGLE= 89.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.526 0.000 0.000 155.526 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.421 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.526 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.526000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.421000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE632:632. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86016 *10**21 V / m**2 V20 TOT/SRF= 0.74492 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43008 0.00000 0.00000 -0.43008 0.00000 0.00000 0.00000 -0.43008 0.00000 0.00000 -0.43008 0.00000 0.00000 0.00000 0.86016 0.00000 0.00000 0.86016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92586 *10**21 V / m**2 V20 TOT/SRF= -1.66784 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96293 0.00000 0.00000 0.96293 0.00000 0.00000 0.00000 0.96293 0.00000 0.00000 0.96293 0.00000 0.00000 0.00000 -1.92586 0.00000 0.00000 -1.92586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38629 *10**21 V / m**2 V20 TOT/SRF= 2.93262 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69315 0.00000 0.00000 -1.69315 0.00000 0.00000 0.00000 -1.69315 0.00000 0.00000 -1.69315 0.00000 0.00000 0.00000 3.38629 0.00000 0.00000 3.38629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.839 0.000 0.000 740.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.469 0.000 0.000 884.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653795E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653795E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216206E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216206E-02 :DEN : DENSITY INTEGRALS = -19163.388988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450994 -3.3450994 -3.3409948 -3.3409948 -3.3352904 :EIG00006: -3.3344183 -1.9699260 -1.9696839 -1.9691097 -1.9691097 :EIG00011: -1.9690528 -1.9690528 -1.9689397 -1.9689198 -1.9680731 :EIG00016: -1.9680277 -1.7317782 -1.7151060 -0.7946805 -0.6966128 :EIG00021: -0.5455931 -0.5455931 -0.5190693 -0.5105291 -0.5105291 :EIG00026: -0.4260017 -0.2543279 -0.1731285 0.2467284 0.2830077 :EIG00031: 0.2857159 0.3035685 0.3035685 0.3386276 0.3386276 :EIG00036: 0.3438995 0.3945327 0.4135590 0.4135590 0.4139795 :EIG00041: 0.4139795 0.4919531 0.5300324 0.5305690 0.5574009 :EIG00046: 0.5574009 0.5724259 0.6798183 0.7547630 0.7547630 :EIG00051: 0.7580855 0.7831246 0.8341792 0.8354843 0.8365026 :EIG00056: 0.8476924 0.8476924 0.8567319 0.8567319 0.8585155 :EIG00061: 0.8619823 0.8664825 0.8664825 0.8738269 0.8823428 :EIG00066: 0.8823428 0.8997653 0.9360226 0.9628847 0.9929459 :EIG00071: 1.0102433 1.0599745 1.0797243 1.0869654 1.0869654 :EIG00076: 1.1075618 1.1075618 1.1827946 1.2506647 1.2506647 :EIG00081: 1.2673821 1.3575421 1.4377996 1.4616487 1.4616487 :EIG00086: 1.5270498 1.5308699 1.5705404 1.5767511 1.5767511 :EIG00091: 1.6784616 1.6784616 1.6930592 1.7609161 1.8689534 :EIG00096: 1.9086342 1.9086342 1.9480505 1.9673866 1.9673866 :EIG00101: 1.9685442 1.9909507 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378811 0.441297 2.00000000 :BAN00040: 40 0.401071 0.443113 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442367 0.496390 2.00000000 :BAN00043: 43 0.452407 0.530035 2.00000000 :BAN00044: 44 0.460540 0.547896 1.98174664 :BAN00045: 45 0.496393 0.558897 1.93245438 :BAN00046: 46 0.498343 0.558897 1.90566998 :BAN00047: 47 0.516160 0.658487 0.09581047 :BAN00048: 48 0.519686 0.681891 0.08431338 :BAN00049: 49 0.595431 0.754763 0.00000000 :BAN00050: 50 0.595887 0.754763 0.00000000 :BAN00051: 51 0.744217 0.835033 0.00000000 :BAN00052: 52 0.783125 0.836248 0.00000000 :BAN00053: 53 0.821913 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.033039 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.900976 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421382 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208829 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371616 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841649276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241807422 Ry :2S 001: 2S -59.165262541 Ry :2PP001: 2P* -50.867566902 Ry :2P 001: 2P -49.950136068 Ry :3S 001: 3S -5.833972529 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.314 0.000 0.000 -585.314 :1S 002: 1S -860.074080693 Ry :2S 002: 2S -108.206303556 Ry :2PP002: 2P* -96.562883387 Ry :2P 002: 2P -93.875595748 Ry :3S 002: 3S -12.963121792 Ry :3PP002: 3P* -9.052078491 Ry :3P 002: 3P -8.683026711 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721574 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.047 0.000 0.000 -763.047 :1S 004: 1S -2844.676056624 Ry :2S 004: 2S -451.660223890 Ry :2PP004: 2P* -425.874532399 Ry :2P 004: 2P -395.509179429 Ry :3S 004: 3S -95.665018949 Ry :3PP004: 3P* -84.799062377 Ry :3P 004: 3P -78.880573588 Ry :3DD004: 3D* -59.858744395 Ry :3D 004: 3D -58.592584626 Ry :4S 004: 4S -18.370876450 Ry :4PP004: 4P* -14.374066350 Ry :4P 004: 4P -13.116302818 Ry :4DD004: 4D* -6.567882955 Ry :4D 004: 4D -6.349767552 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843247 0.000000 14883.132217 14888.975464 :RTO002: 2 39.260794 0.000000 34991.573613 35030.834407 :RTO003: 3 15.200800 0.000000 304.050006 319.250806 :RTO004: 4 321.196510 0.000000 350518.815561 350840.012072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213815 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000217 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0006341 for atom 1 spin 1) 0.0002357 :BIG check (qbig,qrms,qtot) 0.211D-03 0.239D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10891 DISTAN 0.407D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.9970 Expected 0.0037 Next 0.0110 All 0.9992 :INFO : Bounds 0.100D+00 0.200D+00 0.906D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.659 RED 0.997 PRED 0.004 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.110D-01 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.162D-03 ANGLE= 62.9 DEGREES :DIRB : |BROYD|= 0.666D-04 |PRATT|= 0.980D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.525 0.000 0.000 155.525 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.525 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE633:633. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86056 *10**21 V / m**2 V20 TOT/SRF= 0.74527 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43028 0.00000 0.00000 -0.43028 0.00000 0.00000 0.00000 -0.43028 0.00000 0.00000 -0.43028 0.00000 0.00000 0.00000 0.86056 0.00000 0.00000 0.86056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92536 *10**21 V / m**2 V20 TOT/SRF= -1.66741 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96268 0.00000 0.00000 0.96268 0.00000 0.00000 0.00000 0.96268 0.00000 0.00000 0.96268 0.00000 0.00000 0.00000 -1.92536 0.00000 0.00000 -1.92536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07958 *10**21 V / m**2 V20 TOT/SRF= 0.93494 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 1.07958 0.00000 0.00000 1.07958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38605 *10**21 V / m**2 V20 TOT/SRF= 2.93241 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69303 0.00000 0.00000 -1.69303 0.00000 0.00000 0.00000 -1.69303 0.00000 0.00000 -1.69303 0.00000 0.00000 0.00000 3.38605 0.00000 0.00000 3.38605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.910 0.000 0.000 740.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.512 0.000 0.000 884.512 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653795E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653795E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216211E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216211E-02 :DEN : DENSITY INTEGRALS = -19163.388931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450996 -3.3450996 -3.3409949 -3.3409949 -3.3352925 :EIG00006: -3.3344204 -1.9699263 -1.9696841 -1.9691100 -1.9691100 :EIG00011: -1.9690531 -1.9690531 -1.9689399 -1.9689201 -1.9680734 :EIG00016: -1.9680280 -1.7317786 -1.7151064 -0.7946808 -0.6966132 :EIG00021: -0.5455935 -0.5455935 -0.5190697 -0.5105295 -0.5105295 :EIG00026: -0.4260021 -0.2543281 -0.1731287 0.2467282 0.2830075 :EIG00031: 0.2857156 0.3035682 0.3035682 0.3386269 0.3386269 :EIG00036: 0.3438995 0.3945329 0.4135586 0.4135586 0.4139789 :EIG00041: 0.4139789 0.4919515 0.5300326 0.5305678 0.5574001 :EIG00046: 0.5574001 0.5724260 0.6798181 0.7547623 0.7547623 :EIG00051: 0.7580849 0.7831240 0.8341788 0.8354841 0.8365022 :EIG00056: 0.8476920 0.8476920 0.8567316 0.8567316 0.8585151 :EIG00061: 0.8619819 0.8664821 0.8664821 0.8738265 0.8823424 :EIG00066: 0.8823424 0.8997650 0.9360221 0.9628844 0.9929453 :EIG00071: 1.0102430 1.0599739 1.0797240 1.0869652 1.0869652 :EIG00076: 1.1075614 1.1075614 1.1827942 1.2506645 1.2506645 :EIG00081: 1.2673815 1.3575420 1.4377995 1.4616485 1.4616485 :EIG00086: 1.5270496 1.5308696 1.5705401 1.5767508 1.5767508 :EIG00091: 1.6784613 1.6784613 1.6930589 1.7609156 1.8689529 :EIG00096: 1.9086338 1.9086338 1.9480499 1.9673863 1.9673863 :EIG00101: 1.9685438 1.9909505 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378811 0.441296 2.00000000 :BAN00040: 40 0.401071 0.443112 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442366 0.496389 2.00000000 :BAN00043: 43 0.452407 0.530035 2.00000000 :BAN00044: 44 0.460540 0.547895 1.98175032 :BAN00045: 45 0.496393 0.558896 1.93245972 :BAN00046: 46 0.498342 0.558896 1.90567973 :BAN00047: 47 0.516160 0.658486 0.09581313 :BAN00048: 48 0.519685 0.681891 0.08431447 :BAN00049: 49 0.595430 0.754762 0.00000000 :BAN00050: 50 0.595887 0.754762 0.00000000 :BAN00051: 51 0.744217 0.835033 0.00000000 :BAN00052: 52 0.783124 0.836248 0.00000000 :BAN00053: 53 0.821912 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.032420 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.900934 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208832 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371603 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841690534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241807266 Ry :2S 001: 2S -59.165262852 Ry :2PP001: 2P* -50.867567148 Ry :2P 001: 2P -49.950136320 Ry :3S 001: 3S -5.833973358 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.360 0.000 0.000 -585.360 :1S 002: 1S -860.074081853 Ry :2S 002: 2S -108.206304269 Ry :2PP002: 2P* -96.562884169 Ry :2P 002: 2P -93.875596521 Ry :3S 002: 3S -12.963122100 Ry :3PP002: 3P* -9.052078801 Ry :3P 002: 3P -8.683027016 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721660 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.092 0.000 0.000 -763.092 :1S 004: 1S -2844.676055810 Ry :2S 004: 2S -451.660223246 Ry :2PP004: 2P* -425.874531712 Ry :2P 004: 2P -395.509178756 Ry :3S 004: 3S -95.665018723 Ry :3PP004: 3P* -84.799062130 Ry :3P 004: 3P -78.880573362 Ry :3DD004: 3D* -59.858744108 Ry :3D 004: 3D -58.592584347 Ry :4S 004: 4S -18.370876699 Ry :4PP004: 4P* -14.374066610 Ry :4P 004: 4P -13.116303099 Ry :4DD004: 4D* -6.567883261 Ry :4D 004: 4D -6.349767863 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843249 0.000000 14883.132522 14888.975770 :RTO002: 2 39.260790 0.000000 34991.573627 35030.834417 :RTO003: 3 15.200800 0.000000 304.050004 319.250804 :RTO004: 4 321.196513 0.000000 350518.816259 350840.012773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213813 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965972 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0006293 for atom 1 spin 1) 0.0002340 :BIG check (qbig,qrms,qtot) 0.210D-03 0.237D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.402D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.271D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.9902 Expected 0.0110 Next 0.0070 All 0.9922 :INFO : Bounds 0.101D+00 0.200D+00 0.143D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.990 PRED 0.011 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.700D-02 :DIRP : |BROYD|= 0.404D-04 |PRATT|= 0.167D-03 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.937D-04 |PRATT|= 0.981D-03 ANGLE= 123.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.550 0.000 0.000 155.550 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.550 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE634:634. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.85987 *10**21 V / m**2 V20 TOT/SRF= 0.74467 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42993 0.00000 0.00000 -0.42993 0.00000 0.00000 0.00000 -0.42993 0.00000 0.00000 -0.42993 0.00000 0.00000 0.00000 0.85987 0.00000 0.00000 0.85987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92578 *10**21 V / m**2 V20 TOT/SRF= -1.66777 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96289 0.00000 0.00000 0.96289 0.00000 0.00000 0.00000 0.96289 0.00000 0.00000 0.96289 0.00000 0.00000 0.00000 -1.92578 0.00000 0.00000 -1.92578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38632 *10**21 V / m**2 V20 TOT/SRF= 2.93264 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 3.38632 0.00000 0.00000 3.38632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.798 0.000 0.000 740.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.447 0.000 0.000 884.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653791E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :DEN : DENSITY INTEGRALS = -19163.388974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450995 -3.3450995 -3.3409948 -3.3409948 -3.3352888 :EIG00006: -3.3344168 -1.9699261 -1.9696839 -1.9691099 -1.9691099 :EIG00011: -1.9690530 -1.9690530 -1.9689398 -1.9689199 -1.9680733 :EIG00016: -1.9680279 -1.7317782 -1.7151060 -0.7946806 -0.6966128 :EIG00021: -0.5455931 -0.5455931 -0.5190693 -0.5105292 -0.5105292 :EIG00026: -0.4260017 -0.2543278 -0.1731285 0.2467283 0.2830077 :EIG00031: 0.2857159 0.3035685 0.3035685 0.3386281 0.3386281 :EIG00036: 0.3438994 0.3945326 0.4135590 0.4135590 0.4139799 :EIG00041: 0.4139799 0.4919542 0.5300322 0.5305697 0.5574015 :EIG00046: 0.5574015 0.5724257 0.6798181 0.7547633 0.7547633 :EIG00051: 0.7580857 0.7831246 0.8341792 0.8354843 0.8365027 :EIG00056: 0.8476924 0.8476924 0.8567319 0.8567319 0.8585154 :EIG00061: 0.8619823 0.8664825 0.8664825 0.8738269 0.8823428 :EIG00066: 0.8823428 0.8997651 0.9360228 0.9628847 0.9929462 :EIG00071: 1.0102432 1.0599747 1.0797242 1.0869653 1.0869653 :EIG00076: 1.1075619 1.1075619 1.1827946 1.2506647 1.2506647 :EIG00081: 1.2673824 1.3575420 1.4377994 1.4616486 1.4616486 :EIG00086: 1.5270499 1.5308697 1.5705406 1.5767512 1.5767512 :EIG00091: 1.6784615 1.6784615 1.6930595 1.7609162 1.8689536 :EIG00096: 1.9086343 1.9086343 1.9480506 1.9673865 1.9673865 :EIG00101: 1.9685442 1.9909507 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378811 0.441297 2.00000000 :BAN00040: 40 0.401071 0.443113 2.00000000 :BAN00041: 41 0.413578 0.460298 2.00000000 :BAN00042: 42 0.442367 0.496391 2.00000000 :BAN00043: 43 0.452407 0.530035 2.00000000 :BAN00044: 44 0.460540 0.547896 1.98174662 :BAN00045: 45 0.496393 0.558897 1.93245487 :BAN00046: 46 0.498343 0.558897 1.90567067 :BAN00047: 47 0.516160 0.658487 0.09581218 :BAN00048: 48 0.519687 0.681891 0.08431566 :BAN00049: 49 0.595431 0.754763 0.00000000 :BAN00050: 50 0.595888 0.754763 0.00000000 :BAN00051: 51 0.744218 0.835033 0.00000000 :BAN00052: 52 0.783125 0.836248 0.00000000 :BAN00053: 53 0.821913 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.033559 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901025 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208830 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499109 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371597 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841639956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241807839 Ry :2S 001: 2S -59.165262578 Ry :2PP001: 2P* -50.867566995 Ry :2P 001: 2P -49.950136156 Ry :3S 001: 3S -5.833972057 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.288 0.000 0.000 -585.288 :1S 002: 1S -860.074080627 Ry :2S 002: 2S -108.206303573 Ry :2PP002: 2P* -96.562883390 Ry :2P 002: 2P -93.875595753 Ry :3S 002: 3S -12.963121953 Ry :3PP002: 3P* -9.052078652 Ry :3P 002: 3P -8.683026873 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721430 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.027 0.000 0.000 -763.027 :1S 004: 1S -2844.676057201 Ry :2S 004: 2S -451.660224345 Ry :2PP004: 2P* -425.874532882 Ry :2P 004: 2P -395.509179902 Ry :3S 004: 3S -95.665019162 Ry :3PP004: 3P* -84.799062602 Ry :3P 004: 3P -78.880573801 Ry :3DD004: 3D* -59.858744641 Ry :3D 004: 3D -58.592584867 Ry :4S 004: 4S -18.370876473 Ry :4PP004: 4P* -14.374066371 Ry :4P 004: 4P -13.116302834 Ry :4DD004: 4D* -6.567882967 Ry :4D 004: 4D -6.349767562 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843244 0.000000 14883.132237 14888.975481 :RTO002: 2 39.260799 0.000000 34991.573617 35030.834416 :RTO003: 3 15.200799 0.000000 304.050006 319.250805 :RTO004: 4 321.196510 0.000000 350518.815612 350840.012122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213815 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0006376 for atom 1 spin 1) 0.0002371 :BIG check (qbig,qrms,qtot) 0.213D-03 0.240D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10891 DISTAN 0.410D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.314D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.294D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.0165 Expected 0.0070 Next 0.0140 All 1.0137 :INFO : Bounds 0.995D-01 0.200D+00 0.717D+01 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 1.016 PRED 0.007 NEXT 0.014 :INFO : DMIXM and Projections 0.995D-01 0.140D-01 :DIRP : |BROYD|= 0.306D-04 |PRATT|= 0.179D-03 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.982D-03 ANGLE= 46.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470168 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234060 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.510 0.000 0.000 155.510 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.510 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE635:635. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86157 *10**21 V / m**2 V20 TOT/SRF= 0.74614 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43078 0.00000 0.00000 -0.43078 0.00000 0.00000 0.00000 -0.43078 0.00000 0.00000 -0.43078 0.00000 0.00000 0.00000 0.86157 0.00000 0.00000 0.86157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92582 *10**21 V / m**2 V20 TOT/SRF= -1.66781 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96291 0.00000 0.00000 0.96291 0.00000 0.00000 0.00000 0.96291 0.00000 0.00000 0.96291 0.00000 0.00000 0.00000 -1.92582 0.00000 0.00000 -1.92582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07962 *10**21 V / m**2 V20 TOT/SRF= 0.93498 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07962 0.00000 0.00000 1.07962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38637 *10**21 V / m**2 V20 TOT/SRF= 2.93269 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69319 0.00000 0.00000 -1.69319 0.00000 0.00000 0.00000 -1.69319 0.00000 0.00000 -1.69319 0.00000 0.00000 0.00000 3.38637 0.00000 0.00000 3.38637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.795 0.000 0.000 740.795 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.443 0.000 0.000 884.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586065E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653801E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216208E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216208E-02 :DEN : DENSITY INTEGRALS = -19163.388815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450995 -3.3450995 -3.3409948 -3.3409948 -3.3352971 :EIG00006: -3.3344250 -1.9699262 -1.9696840 -1.9691099 -1.9691099 :EIG00011: -1.9690530 -1.9690530 -1.9689398 -1.9689199 -1.9680733 :EIG00016: -1.9680278 -1.7317783 -1.7151061 -0.7946805 -0.6966128 :EIG00021: -0.5455932 -0.5455932 -0.5190693 -0.5105292 -0.5105292 :EIG00026: -0.4260017 -0.2543273 -0.1731282 0.2467286 0.2830071 :EIG00031: 0.2857159 0.3035685 0.3035685 0.3386265 0.3386265 :EIG00036: 0.3439003 0.3945340 0.4135587 0.4135587 0.4139790 :EIG00041: 0.4139790 0.4919493 0.5300335 0.5305658 0.5573992 :EIG00046: 0.5573992 0.5724269 0.6798183 0.7547616 0.7547616 :EIG00051: 0.7580846 0.7831243 0.8341791 0.8354850 0.8365028 :EIG00056: 0.8476922 0.8476922 0.8567318 0.8567318 0.8585153 :EIG00061: 0.8619823 0.8664824 0.8664824 0.8738268 0.8823426 :EIG00066: 0.8823426 0.8997650 0.9360223 0.9628845 0.9929455 :EIG00071: 1.0102431 1.0599742 1.0797240 1.0869658 1.0869658 :EIG00076: 1.1075620 1.1075620 1.1827942 1.2506648 1.2506648 :EIG00081: 1.2673817 1.3575424 1.4377994 1.4616490 1.4616490 :EIG00086: 1.5270503 1.5308698 1.5705409 1.5767513 1.5767513 :EIG00091: 1.6784615 1.6784615 1.6930597 1.7609159 1.8689534 :EIG00096: 1.9086344 1.9086344 1.9480500 1.9673865 1.9673865 :EIG00101: 1.9685444 1.9909509 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378811 0.441294 2.00000000 :BAN00040: 40 0.401071 0.443111 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442365 0.496386 2.00000000 :BAN00043: 43 0.452406 0.530036 2.00000000 :BAN00044: 44 0.460540 0.547893 1.98175068 :BAN00045: 45 0.496393 0.558895 1.93245696 :BAN00046: 46 0.498341 0.558895 1.90567741 :BAN00047: 47 0.516161 0.658486 0.09580733 :BAN00048: 48 0.519685 0.681891 0.08430762 :BAN00049: 49 0.595430 0.754762 0.00000000 :BAN00050: 50 0.595886 0.754762 0.00000000 :BAN00051: 51 0.744216 0.835033 0.00000000 :BAN00052: 52 0.783124 0.836248 0.00000000 :BAN00053: 53 0.821912 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.030912 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901000 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208830 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499107 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371606 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841700182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241810769 Ry :2S 001: 2S -59.165266466 Ry :2PP001: 2P* -50.867570786 Ry :2P 001: 2P -49.950139955 Ry :3S 001: 3S -5.833974989 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.292 0.000 0.000 -585.292 :1S 002: 1S -860.074080695 Ry :2S 002: 2S -108.206303624 Ry :2PP002: 2P* -96.562883441 Ry :2P 002: 2P -93.875595805 Ry :3S 002: 3S -12.963121983 Ry :3PP002: 3P* -9.052078680 Ry :3P 002: 3P -8.683026900 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721082 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.021 0.000 0.000 -763.021 :1S 004: 1S -2844.676057406 Ry :2S 004: 2S -451.660224582 Ry :2PP004: 2P* -425.874533114 Ry :2P 004: 2P -395.509180136 Ry :3S 004: 3S -95.665019423 Ry :3PP004: 3P* -84.799062862 Ry :3P 004: 3P -78.880574060 Ry :3DD004: 3D* -59.858744900 Ry :3D 004: 3D -58.592585127 Ry :4S 004: 4S -18.370876662 Ry :4PP004: 4P* -14.374066555 Ry :4P 004: 4P -13.116303012 Ry :4DD004: 4D* -6.567883133 Ry :4D 004: 4D -6.349767726 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843242 0.000000 14883.132130 14888.975372 :RTO002: 2 39.260795 0.000000 34991.573619 35030.834414 :RTO003: 3 15.200798 0.000000 304.050006 319.250804 :RTO004: 4 321.196503 0.000000 350518.815308 350840.011812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159496 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236347 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213800 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470168 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234060 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213532 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006150 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000202 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000669 :DIS : CHARGE DISTANCE ( 0.0006150 for atom 1 spin 1) 0.0002299 :BIG check (qbig,qrms,qtot) 0.205D-03 0.232D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10891 DISTAN 0.402D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.304D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.327D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9735 Expected 0.0140 Next 0.0106 All 0.9680 :INFO : Bounds 0.103D+00 0.200D+00 0.939D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.202 RED 0.974 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.103D+00 0.106D-01 :DIRP : |BROYD|= 0.262D-04 |PRATT|= 0.189D-03 ANGLE= 131.6 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.984D-03 ANGLE= 131.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965072 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.503 0.000 0.000 155.503 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.503 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE636:636. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86030 *10**21 V / m**2 V20 TOT/SRF= 0.74504 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43015 0.00000 0.00000 -0.43015 0.00000 0.00000 0.00000 -0.43015 0.00000 0.00000 -0.43015 0.00000 0.00000 0.00000 0.86030 0.00000 0.00000 0.86030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92565 *10**21 V / m**2 V20 TOT/SRF= -1.66766 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96282 0.00000 0.00000 0.96282 0.00000 0.00000 0.00000 0.96282 0.00000 0.00000 0.96282 0.00000 0.00000 0.00000 -1.92565 0.00000 0.00000 -1.92565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38632 *10**21 V / m**2 V20 TOT/SRF= 2.93264 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 3.38632 0.00000 0.00000 3.38632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.798 0.000 0.000 740.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.436 0.000 0.000 884.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586037E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216205E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216205E-02 :DEN : DENSITY INTEGRALS = -19163.388881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04904 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450996 -3.3450996 -3.3409949 -3.3409949 -3.3352913 :EIG00006: -3.3344193 -1.9699270 -1.9696848 -1.9691108 -1.9691108 :EIG00011: -1.9690539 -1.9690539 -1.9689407 -1.9689208 -1.9680742 :EIG00016: -1.9680288 -1.7317781 -1.7151059 -0.7946805 -0.6966128 :EIG00021: -0.5455930 -0.5455930 -0.5190692 -0.5105291 -0.5105291 :EIG00026: -0.4260017 -0.2543279 -0.1731287 0.2467283 0.2830074 :EIG00031: 0.2857159 0.3035685 0.3035685 0.3386275 0.3386275 :EIG00036: 0.3438996 0.3945331 0.4135590 0.4135590 0.4139795 :EIG00041: 0.4139795 0.4919527 0.5300326 0.5305685 0.5574008 :EIG00046: 0.5574008 0.5724260 0.6798180 0.7547626 0.7547626 :EIG00051: 0.7580854 0.7831246 0.8341794 0.8354844 0.8365027 :EIG00056: 0.8476925 0.8476925 0.8567321 0.8567321 0.8585156 :EIG00061: 0.8619824 0.8664826 0.8664826 0.8738270 0.8823429 :EIG00066: 0.8823429 0.8997651 0.9360228 0.9628847 0.9929460 :EIG00071: 1.0102433 1.0599747 1.0797240 1.0869655 1.0869655 :EIG00076: 1.1075619 1.1075619 1.1827944 1.2506647 1.2506647 :EIG00081: 1.2673822 1.3575421 1.4377992 1.4616487 1.4616487 :EIG00086: 1.5270499 1.5308697 1.5705405 1.5767513 1.5767513 :EIG00091: 1.6784614 1.6784614 1.6930596 1.7609161 1.8689535 :EIG00096: 1.9086344 1.9086344 1.9480504 1.9673864 1.9673864 :EIG00101: 1.9685443 1.9909508 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421624 2.00000000 :BAN00039: 39 0.378811 0.441296 2.00000000 :BAN00040: 40 0.401071 0.443113 2.00000000 :BAN00041: 41 0.413578 0.460297 2.00000000 :BAN00042: 42 0.442367 0.496390 2.00000000 :BAN00043: 43 0.452407 0.530035 2.00000000 :BAN00044: 44 0.460540 0.547895 1.98174798 :BAN00045: 45 0.496393 0.558897 1.93245551 :BAN00046: 46 0.498342 0.558897 1.90567303 :BAN00047: 47 0.516160 0.658487 0.09581094 :BAN00048: 48 0.519686 0.681891 0.08431347 :BAN00049: 49 0.595431 0.754763 0.00000000 :BAN00050: 50 0.595887 0.754763 0.00000000 :BAN00051: 51 0.744217 0.835033 0.00000000 :BAN00052: 52 0.783125 0.836248 0.00000000 :BAN00053: 53 0.821913 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1991 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1272 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.032791 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901030 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208831 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499108 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371592 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841677377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241809662 Ry :2S 001: 2S -59.165264439 Ry :2PP001: 2P* -50.867568866 Ry :2P 001: 2P -49.950138026 Ry :3S 001: 3S -5.833973022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.290 0.000 0.000 -585.290 :1S 002: 1S -860.074081902 Ry :2S 002: 2S -108.206304711 Ry :2PP002: 2P* -96.562884548 Ry :2P 002: 2P -93.875596908 Ry :3S 002: 3S -12.963122898 Ry :3PP002: 3P* -9.052079593 Ry :3P 002: 3P -8.683027809 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721520 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.017 0.000 0.000 -763.017 :1S 004: 1S -2844.676056891 Ry :2S 004: 2S -451.660224056 Ry :2PP004: 2P* -425.874532589 Ry :2P 004: 2P -395.509179610 Ry :3S 004: 3S -95.665018906 Ry :3PP004: 3P* -84.799062345 Ry :3P 004: 3P -78.880573545 Ry :3DD004: 3D* -59.858744381 Ry :3D 004: 3D -58.592584608 Ry :4S 004: 4S -18.370876256 Ry :4PP004: 4P* -14.374066156 Ry :4P 004: 4P -13.116302621 Ry :4DD004: 4D* -6.567882760 Ry :4D 004: 4D -6.349767356 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843240 0.000000 14883.132267 14888.975507 :RTO002: 2 39.260810 0.000000 34991.573654 35030.834464 :RTO003: 3 15.200799 0.000000 304.050006 319.250805 :RTO004: 4 321.196499 0.000000 350518.815596 350840.012095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213813 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965072 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000214 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0006314 for atom 1 spin 1) 0.0002356 :BIG check (qbig,qrms,qtot) 0.210D-03 0.238D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.409D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.324D+01 :INFO : Block 5 0.225D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 1.0209 Expected 0.0106 Next 0.0063 All 1.0241 :INFO : Bounds 0.100D+00 0.200D+00 0.160D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.399 RED 1.021 PRED 0.011 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.626D-02 :DIRP : |BROYD|= 0.980D-04 |PRATT|= 0.197D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.986D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.508 0.000 0.000 155.508 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.419 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.508 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.508000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.419000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE637:637. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86259 *10**21 V / m**2 V20 TOT/SRF= 0.74702 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43129 0.00000 0.00000 -0.43129 0.00000 0.00000 0.00000 -0.43129 0.00000 0.00000 -0.43129 0.00000 0.00000 0.00000 0.86259 0.00000 0.00000 0.86259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92647 *10**21 V / m**2 V20 TOT/SRF= -1.66837 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96323 0.00000 0.00000 0.96323 0.00000 0.00000 0.00000 0.96323 0.00000 0.00000 0.96323 0.00000 0.00000 0.00000 -1.92647 0.00000 0.00000 -1.92647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07959 *10**21 V / m**2 V20 TOT/SRF= 0.93495 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 1.07959 0.00000 0.00000 1.07959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89521E-01 :EFG004: EFG = 3.38610 *10**21 V / m**2 V20 TOT/SRF= 2.93245 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69305 0.00000 0.00000 -1.69305 0.00000 0.00000 0.00000 -1.69305 0.00000 0.00000 -1.69305 0.00000 0.00000 0.00000 3.38610 0.00000 0.00000 3.38610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.840 0.000 0.000 740.840 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.464 0.000 0.000 884.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586213E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :DEN : DENSITY INTEGRALS = -19163.388943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28844 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28844 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451004 -3.3451004 -3.3409957 -3.3409957 -3.3353030 :EIG00006: -3.3344310 -1.9699262 -1.9696841 -1.9691096 -1.9691096 :EIG00011: -1.9690527 -1.9690527 -1.9689399 -1.9689200 -1.9680729 :EIG00016: -1.9680275 -1.7317770 -1.7151047 -0.7946797 -0.6966123 :EIG00021: -0.5455920 -0.5455920 -0.5190680 -0.5105280 -0.5105280 :EIG00026: -0.4260008 -0.2543278 -0.1731286 0.2467292 0.2830065 :EIG00031: 0.2857165 0.3035692 0.3035692 0.3386242 0.3386242 :EIG00036: 0.3439003 0.3945334 0.4135589 0.4135589 0.4139772 :EIG00041: 0.4139772 0.4919446 0.5300333 0.5305625 0.5573965 :EIG00046: 0.5573965 0.5724263 0.6798185 0.7547601 0.7547601 :EIG00051: 0.7580842 0.7831245 0.8341806 0.8354849 0.8365027 :EIG00056: 0.8476937 0.8476937 0.8567333 0.8567333 0.8585168 :EIG00061: 0.8619835 0.8664839 0.8664839 0.8738283 0.8823440 :EIG00066: 0.8823440 0.8997661 0.9360228 0.9628855 0.9929452 :EIG00071: 1.0102442 1.0599731 1.0797244 1.0869661 1.0869661 :EIG00076: 1.1075623 1.1075623 1.1827947 1.2506649 1.2506649 :EIG00081: 1.2673809 1.3575427 1.4377997 1.4616494 1.4616494 :EIG00086: 1.5270494 1.5308706 1.5705397 1.5767506 1.5767506 :EIG00091: 1.6784620 1.6784620 1.6930590 1.7609153 1.8689529 :EIG00096: 1.9086338 1.9086338 1.9480496 1.9673867 1.9673867 :EIG00101: 1.9685446 1.9909515 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421625 2.00000000 :BAN00039: 39 0.378809 0.441292 2.00000000 :BAN00040: 40 0.401072 0.443108 2.00000000 :BAN00041: 41 0.413578 0.460295 2.00000000 :BAN00042: 42 0.442363 0.496382 2.00000000 :BAN00043: 43 0.452406 0.530036 2.00000000 :BAN00044: 44 0.460540 0.547890 1.98175303 :BAN00045: 45 0.496391 0.558893 1.93245944 :BAN00046: 46 0.498339 0.558893 1.90568191 :BAN00047: 47 0.516160 0.658485 0.09580398 :BAN00048: 48 0.519683 0.681891 0.08430165 :BAN00049: 49 0.595428 0.754760 0.00000000 :BAN00050: 50 0.595884 0.754760 0.00000000 :BAN00051: 51 0.744215 0.835034 0.00000000 :BAN00052: 52 0.783125 0.836249 0.00000000 :BAN00053: 53 0.821913 0.841644 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1992 0.0261 2.1175 4.3042 0.0000 1.3088 1.2915 1.1587 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 1.029231 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.900804 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208840 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499102 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371625 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841744101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241810741 Ry :2S 001: 2S -59.165267166 Ry :2PP001: 2P* -50.867571366 Ry :2P 001: 2P -49.950140547 Ry :3S 001: 3S -5.833977496 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.316 0.000 0.000 -585.316 :1S 002: 1S -860.074081373 Ry :2S 002: 2S -108.206304158 Ry :2PP002: 2P* -96.562884011 Ry :2P 002: 2P -93.875596370 Ry :3S 002: 3S -12.963121838 Ry :3PP002: 3P* -9.052078529 Ry :3P 002: 3P -8.683026737 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721692 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.044 0.000 0.000 -763.044 :1S 004: 1S -2844.676054442 Ry :2S 004: 2S -451.660221850 Ry :2PP004: 2P* -425.874530329 Ry :2P 004: 2P -395.509177369 Ry :3S 004: 3S -95.665017179 Ry :3PP004: 3P* -84.799060595 Ry :3P 004: 3P -78.880571818 Ry :3DD004: 3D* -59.858742589 Ry :3D 004: 3D -58.592582825 Ry :4S 004: 4S -18.370874922 Ry :4PP004: 4P* -14.374064828 Ry :4P 004: 4P -13.116301306 Ry :4DD004: 4D* -6.567881460 Ry :4D 004: 4D -6.349766060 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843259 0.000000 14883.132086 14888.975345 :RTO002: 2 39.260773 0.000000 34991.573555 35030.834328 :RTO003: 3 15.200802 0.000000 304.050007 319.250809 :RTO004: 4 321.196462 0.000000 350518.815273 350840.011735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236290 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213809 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002081 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000218 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000631 :DIS : CHARGE DISTANCE ( 0.0005994 for atom 1 spin 1) 0.0002231 :BIG check (qbig,qrms,qtot) 0.200D-03 0.226D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.383D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.345D+01 :INFO : Block 5 0.223D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9428 Expected 0.0063 Next 0.0969 All 0.9476 :INFO : Bounds 0.106D+00 0.200D+00 0.103D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.663 RED 0.943 PRED 0.006 NEXT 0.097 :INFO : DMIXM and Projections 0.106D+00 0.969D-01 :DIRP : |BROYD|= 0.167D-02 |PRATT|= 0.206D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.516D-02 |PRATT|= 0.988D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234517 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.524 0.000 0.000 155.524 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.524 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.524000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE638:638. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.90377 *10**21 V / m**2 V20 TOT/SRF= 0.78269 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45189 0.00000 0.00000 -0.45189 0.00000 0.00000 0.00000 -0.45189 0.00000 0.00000 -0.45189 0.00000 0.00000 0.00000 0.90377 0.00000 0.00000 0.90377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93653 *10**21 V / m**2 V20 TOT/SRF= -1.67709 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96827 0.00000 0.00000 0.96827 0.00000 0.00000 0.00000 0.96827 0.00000 0.00000 0.96827 0.00000 0.00000 0.00000 -1.93653 0.00000 0.00000 -1.93653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07936 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07936 0.00000 0.00000 1.07936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89538E-01 :EFG004: EFG = 3.38235 *10**21 V / m**2 V20 TOT/SRF= 2.92920 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69118 0.00000 0.00000 -1.69118 0.00000 0.00000 0.00000 -1.69118 0.00000 0.00000 -1.69118 0.00000 0.00000 0.00000 3.38235 0.00000 0.00000 3.38235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.754 0.000 0.000 740.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.400 0.000 0.000 884.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653801E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :DEN : DENSITY INTEGRALS = -19163.388208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04899 -0.28840 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451162 -3.3451162 -3.3410117 -3.3410117 -3.3355149 :EIG00006: -3.3346431 -1.9699224 -1.9696803 -1.9691004 -1.9691004 :EIG00011: -1.9690435 -1.9690435 -1.9689352 -1.9689153 -1.9680626 :EIG00016: -1.9680171 -1.7317588 -1.7150865 -0.7946664 -0.6966019 :EIG00021: -0.5455765 -0.5455765 -0.5190491 -0.5105126 -0.5105126 :EIG00026: -0.4259860 -0.2543238 -0.1731277 0.2467431 0.2829858 :EIG00031: 0.2857258 0.3035801 0.3035801 0.3385679 0.3385679 :EIG00036: 0.3439137 0.3945430 0.4135586 0.4135586 0.4139387 :EIG00041: 0.4139387 0.4918019 0.5300475 0.5304536 0.5573234 :EIG00046: 0.5573234 0.5724320 0.6798235 0.7547129 0.7547129 :EIG00051: 0.7580605 0.7831223 0.8342005 0.8354954 0.8365046 :EIG00056: 0.8477117 0.8477117 0.8567526 0.8567526 0.8585349 :EIG00061: 0.8620002 0.8665044 0.8665044 0.8738491 0.8823610 :EIG00066: 0.8823610 0.8997785 0.9360232 0.9628972 0.9929322 :EIG00071: 1.0102574 1.0599495 1.0797262 1.0869775 1.0869775 :EIG00076: 1.1075693 1.1075693 1.1827954 1.2506679 1.2506679 :EIG00081: 1.2673601 1.3575534 1.4378021 1.4616603 1.4616603 :EIG00086: 1.5270424 1.5308823 1.5705294 1.5767415 1.5767415 :EIG00091: 1.6784678 1.6784678 1.6930544 1.7609000 1.8689444 :EIG00096: 1.9086269 1.9086269 1.9480329 1.9673896 1.9673896 :EIG00101: 1.9685507 1.9909627 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421635 2.00000000 :BAN00039: 39 0.378776 0.441210 2.00000000 :BAN00040: 40 0.401080 0.443033 2.00000000 :BAN00041: 41 0.413579 0.460262 2.00000000 :BAN00042: 42 0.442302 0.496236 2.00000000 :BAN00043: 43 0.452395 0.530050 2.00000000 :BAN00044: 44 0.460537 0.547799 1.98184938 :BAN00045: 45 0.496366 0.558823 1.93252723 :BAN00046: 46 0.498274 0.558823 1.90584872 :BAN00047: 47 0.516163 0.658449 0.09568153 :BAN00048: 48 0.519624 0.681895 0.08409313 :BAN00049: 49 0.595377 0.754713 0.00000000 :BAN00050: 50 0.595834 0.754713 0.00000000 :BAN00051: 51 0.744170 0.835050 0.00000000 :BAN00052: 52 0.783122 0.836267 0.00000000 :BAN00053: 53 0.821918 0.841662 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3042 0.0000 1.3093 1.2909 1.1584 2.4412 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1279 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.965882 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824226 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.897932 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209027 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371693 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843195582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7428158947 = 26.2122978377 sum_i Sigma_oo(i)*n(i)/2= 82.1230639062 *n/2= 82.1099281718 :EORB -0.641953720482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241866735 Ry :2S 001: 2S -59.165344129 Ry :2PP001: 2P* -50.867645723 Ry :2P 001: 2P -49.950215136 Ry :3S 001: 3S -5.834060834 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.276 0.000 0.000 -585.276 :1S 002: 1S -860.074081120 Ry :2S 002: 2S -108.206303640 Ry :2PP002: 2P* -96.562883681 Ry :2P 002: 2P -93.875596018 Ry :3S 002: 3S -12.963114652 Ry :3PP002: 3P* -9.052071244 Ry :3P 002: 3P -8.683019309 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545718436 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.016 0.000 0.000 -763.016 :1S 004: 1S -2844.676025170 Ry :2S 004: 2S -451.660194348 Ry :2PP004: 2P* -425.874502441 Ry :2P 004: 2P -395.509149618 Ry :3S 004: 3S -95.664993153 Ry :3PP004: 3P* -84.799036401 Ry :3P 004: 3P -78.880547791 Ry :3DD004: 3D* -59.858718094 Ry :3D 004: 3D -58.592558391 Ry :4S 004: 4S -18.370853795 Ry :4PP004: 4P* -14.374043753 Ry :4P 004: 4P -13.116280330 Ry :4DD004: 4D* -6.567860637 Ry :4D 004: 4D -6.349745269 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843477 0.000000 14883.130349 14888.973826 :RTO002: 2 39.260308 0.000000 34991.572430 35030.832739 :RTO003: 3 15.200821 0.000000 304.050017 319.250839 :RTO004: 4 321.195791 0.000000 350518.811871 350840.007662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213625 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234517 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000178 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0000201 for atom 1 spin 1) 0.0000172 :BIG check (qbig,qrms,qtot) 0.671D-05 0.123D-04 0.172D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10941 DISTAN 0.868D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.199D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.1672 Expected 0.0969 Next 0.9931 All 0.0785 :INFO : Bounds 0.212D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.156 RED 0.167 PRED 0.097 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.332D-04 |PRATT|= 0.396D-04 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.796D-04 |PRATT|= 0.734D-04 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965209 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.478 0.000 0.000 155.478 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.478 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE639:639. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.90431 *10**21 V / m**2 V20 TOT/SRF= 0.78316 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45216 0.00000 0.00000 -0.45216 0.00000 0.00000 0.00000 -0.45216 0.00000 0.00000 -0.45216 0.00000 0.00000 0.00000 0.90431 0.00000 0.00000 0.90431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93612 *10**21 V / m**2 V20 TOT/SRF= -1.67673 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96806 0.00000 0.00000 0.96806 0.00000 0.00000 0.00000 0.96806 0.00000 0.00000 0.96806 0.00000 0.00000 0.00000 -1.93612 0.00000 0.00000 -1.93612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07936 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07936 0.00000 0.00000 1.07936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89537E-01 :EFG004: EFG = 3.38244 *10**21 V / m**2 V20 TOT/SRF= 2.92928 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69122 0.00000 0.00000 -1.69122 0.00000 0.00000 0.00000 -1.69122 0.00000 0.00000 -1.69122 0.00000 0.00000 0.00000 3.38244 0.00000 0.00000 3.38244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.705 0.000 0.000 740.705 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.383 0.000 0.000 884.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589479E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589479E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :DEN : DENSITY INTEGRALS = -19163.388128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04898 -0.28840 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451159 -3.3451159 -3.3410114 -3.3410114 -3.3355157 :EIG00006: -3.3346439 -1.9699187 -1.9696765 -1.9690969 -1.9690969 :EIG00011: -1.9690400 -1.9690400 -1.9689315 -1.9689116 -1.9680592 :EIG00016: -1.9680137 -1.7317606 -1.7150883 -0.7946666 -0.6966015 :EIG00021: -0.5455780 -0.5455780 -0.5190506 -0.5105142 -0.5105142 :EIG00026: -0.4259869 -0.2543226 -0.1731264 0.2467431 0.2829861 :EIG00031: 0.2857258 0.3035800 0.3035800 0.3385685 0.3385685 :EIG00036: 0.3439142 0.3945436 0.4135587 0.4135587 0.4139396 :EIG00041: 0.4139396 0.4918019 0.5300481 0.5304535 0.5573237 :EIG00046: 0.5573237 0.5724324 0.6798237 0.7547133 0.7547133 :EIG00051: 0.7580597 0.7831213 0.8341983 0.8354960 0.8365047 :EIG00056: 0.8477095 0.8477095 0.8567504 0.8567504 0.8585327 :EIG00061: 0.8619984 0.8665021 0.8665021 0.8738470 0.8823587 :EIG00066: 0.8823587 0.8997773 0.9360215 0.9628961 0.9929314 :EIG00071: 1.0102561 1.0599494 1.0797260 1.0869773 1.0869773 :EIG00076: 1.1075688 1.1075688 1.1827950 1.2506679 1.2506679 :EIG00081: 1.2673600 1.3575534 1.4378023 1.4616601 1.4616601 :EIG00086: 1.5270432 1.5308817 1.5705304 1.5767416 1.5767416 :EIG00091: 1.6784677 1.6784677 1.6930550 1.7609000 1.8689446 :EIG00096: 1.9086270 1.9086270 1.9480325 1.9673897 1.9673897 :EIG00101: 1.9685505 1.9909620 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421635 2.00000000 :BAN00039: 39 0.378777 0.441210 2.00000000 :BAN00040: 40 0.401080 0.443033 2.00000000 :BAN00041: 41 0.413579 0.460262 2.00000000 :BAN00042: 42 0.442302 0.496236 2.00000000 :BAN00043: 43 0.452395 0.530051 2.00000000 :BAN00044: 44 0.460537 0.547799 1.98184993 :BAN00045: 45 0.496366 0.558823 1.93252754 :BAN00046: 46 0.498274 0.558823 1.90584956 :BAN00047: 47 0.516164 0.658449 0.09568085 :BAN00048: 48 0.519624 0.681895 0.08409212 :BAN00049: 49 0.595377 0.754713 0.00000000 :BAN00050: 50 0.595834 0.754713 0.00000000 :BAN00051: 51 0.744171 0.835048 0.00000000 :BAN00052: 52 0.783121 0.836265 0.00000000 :BAN00053: 53 0.821917 0.841660 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1993 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1274 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.878621 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.908711 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208661 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370501 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843568358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241867383 Ry :2S 001: 2S -59.165344684 Ry :2PP001: 2P* -50.867646298 Ry :2P 001: 2P -49.950215708 Ry :3S 001: 3S -5.834060980 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.246 0.000 0.000 -585.246 :1S 002: 1S -860.074074961 Ry :2S 002: 2S -108.206298047 Ry :2PP002: 2P* -96.562877971 Ry :2P 002: 2P -93.875590323 Ry :3S 002: 3S -12.963110927 Ry :3PP002: 3P* -9.052067542 Ry :3P 002: 3P -8.683015645 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715737 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.998 0.000 0.000 -762.998 :1S 004: 1S -2844.676029644 Ry :2S 004: 2S -451.660198524 Ry :2PP004: 2P* -425.874506679 Ry :2P 004: 2P -395.509153834 Ry :3S 004: 3S -95.664996766 Ry :3PP004: 3P* -84.799040042 Ry :3P 004: 3P -78.880551402 Ry :3DD004: 3D* -59.858721783 Ry :3D 004: 3D -58.592562069 Ry :4S 004: 4S -18.370856698 Ry :4PP004: 4P* -14.374046627 Ry :4P 004: 4P -13.116283163 Ry :4DD004: 4D* -6.567863387 Ry :4D 004: 4D -6.349748004 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843468 0.000000 14883.130562 14888.974031 :RTO002: 2 39.260547 0.000000 34991.572505 35030.833052 :RTO003: 3 15.200818 0.000000 304.050014 319.250833 :RTO004: 4 321.196185 0.000000 350518.812366 350840.008551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213708 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000176 :DIS : CHARGE DISTANCE ( 0.0005557 for atom 1 spin 1) 0.0001684 :BIG check (qbig,qrms,qtot) 0.185D-03 0.199D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10937 DISTAN 0.249D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.292D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 10.5672 Expected 0.9931 Next 0.0769 All 12.3966 :INFO : Bounds 0.503D-01 0.200D+00 0.130D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.220 RED 10.567 PRED 0.993 NEXT 0.077 :INFO : DMIXM and Projections 0.503D-01 0.769D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.575D-04 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.595D-04 |PRATT|= 0.457D-03 ANGLE= 61.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234529 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213471 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.459 0.000 0.000 155.459 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.459 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.459000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE640:640. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.90433 *10**21 V / m**2 V20 TOT/SRF= 0.78317 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45216 0.00000 0.00000 -0.45216 0.00000 0.00000 0.00000 -0.45216 0.00000 0.00000 -0.45216 0.00000 0.00000 0.00000 0.90433 0.00000 0.00000 0.90433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93646 *10**21 V / m**2 V20 TOT/SRF= -1.67702 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96823 0.00000 0.00000 0.96823 0.00000 0.00000 0.00000 0.96823 0.00000 0.00000 0.96823 0.00000 0.00000 0.00000 -1.93646 0.00000 0.00000 -1.93646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07936 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07936 0.00000 0.00000 1.07936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89537E-01 :EFG004: EFG = 3.38237 *10**21 V / m**2 V20 TOT/SRF= 2.92922 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69119 0.00000 0.00000 -1.69119 0.00000 0.00000 0.00000 -1.69119 0.00000 0.00000 -1.69119 0.00000 0.00000 0.00000 3.38237 0.00000 0.00000 3.38237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.727 0.000 0.000 740.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.389 0.000 0.000 884.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653801E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216157E-02 :DEN : DENSITY INTEGRALS = -19163.388130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04899 -0.28840 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451171 -3.3451171 -3.3410126 -3.3410126 -3.3355179 :EIG00006: -3.3346460 -1.9699205 -1.9696784 -1.9690985 -1.9690985 :EIG00011: -1.9690416 -1.9690416 -1.9689333 -1.9689134 -1.9680608 :EIG00016: -1.9680153 -1.7317594 -1.7150871 -0.7946663 -0.6966015 :EIG00021: -0.5455771 -0.5455771 -0.5190496 -0.5105132 -0.5105132 :EIG00026: -0.4259862 -0.2543232 -0.1731271 0.2467432 0.2829856 :EIG00031: 0.2857260 0.3035802 0.3035802 0.3385674 0.3385674 :EIG00036: 0.3439139 0.3945427 0.4135587 0.4135587 0.4139386 :EIG00041: 0.4139386 0.4918001 0.5300472 0.5304521 0.5573224 :EIG00046: 0.5573224 0.5724314 0.6798236 0.7547124 0.7547124 :EIG00051: 0.7580598 0.7831218 0.8341997 0.8354955 0.8365047 :EIG00056: 0.8477108 0.8477108 0.8567517 0.8567517 0.8585340 :EIG00061: 0.8619996 0.8665035 0.8665035 0.8738483 0.8823601 :EIG00066: 0.8823601 0.8997781 0.9360224 0.9628968 0.9929317 :EIG00071: 1.0102569 1.0599492 1.0797261 1.0869775 1.0869775 :EIG00076: 1.1075691 1.1075691 1.1827953 1.2506679 1.2506679 :EIG00081: 1.2673599 1.3575534 1.4378022 1.4616603 1.4616603 :EIG00086: 1.5270426 1.5308822 1.5705298 1.5767414 1.5767414 :EIG00091: 1.6784678 1.6784678 1.6930546 1.7608998 1.8689444 :EIG00096: 1.9086269 1.9086269 1.9480326 1.9673896 1.9673896 :EIG00101: 1.9685507 1.9909624 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421635 2.00000000 :BAN00039: 39 0.378776 0.441209 2.00000000 :BAN00040: 40 0.401080 0.443032 2.00000000 :BAN00041: 41 0.413579 0.460261 2.00000000 :BAN00042: 42 0.442301 0.496235 2.00000000 :BAN00043: 43 0.452395 0.530050 2.00000000 :BAN00044: 44 0.460537 0.547798 1.98185039 :BAN00045: 45 0.496365 0.558822 1.93252833 :BAN00046: 46 0.498273 0.558822 1.90585053 :BAN00047: 47 0.516163 0.658448 0.09568013 :BAN00048: 48 0.519623 0.681895 0.08409062 :BAN00049: 49 0.595376 0.754712 0.00000000 :BAN00050: 50 0.595833 0.754712 0.00000000 :BAN00051: 51 0.744170 0.835049 0.00000000 :BAN00052: 52 0.783122 0.836267 0.00000000 :BAN00053: 53 0.821917 0.841661 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1993 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1274 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.878285 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.908626 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208664 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499052 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370525 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843629278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241868610 Ry :2S 001: 2S -59.165346209 Ry :2PP001: 2P* -50.867647787 Ry :2P 001: 2P -49.950217201 Ry :3S 001: 3S -5.834062495 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.259 0.000 0.000 -585.259 :1S 002: 1S -860.074077999 Ry :2S 002: 2S -108.206300807 Ry :2PP002: 2P* -96.562880789 Ry :2P 002: 2P -93.875593134 Ry :3S 002: 3S -12.963112715 Ry :3PP002: 3P* -9.052069317 Ry :3P 002: 3P -8.683017401 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545716937 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.005 0.000 0.000 -763.005 :1S 004: 1S -2844.676027060 Ry :2S 004: 2S -451.660196108 Ry :2PP004: 2P* -425.874504228 Ry :2P 004: 2P -395.509151396 Ry :3S 004: 3S -95.664994667 Ry :3PP004: 3P* -84.799037928 Ry :3P 004: 3P -78.880549304 Ry :3DD004: 3D* -59.858719641 Ry :3D 004: 3D -58.592559934 Ry :4S 004: 4S -18.370854977 Ry :4PP004: 4P* -14.374044921 Ry :4P 004: 4P -13.116281477 Ry :4DD004: 4D* -6.567861743 Ry :4D 004: 4D -6.349746368 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843472 0.000000 14883.130437 14888.973909 :RTO002: 2 39.260563 0.000000 34991.572463 35030.833026 :RTO003: 3 15.200823 0.000000 304.050016 319.250839 :RTO004: 4 321.196135 0.000000 350518.812056 350840.008191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213726 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234529 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213471 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000230 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0005485 for atom 1 spin 1) 0.0001665 :BIG check (qbig,qrms,qtot) 0.183D-03 0.196D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10939 DISTAN 0.248D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.221D+01 :INFO : Block 5 0.207D+01 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.9952 Expected 0.0769 Next 0.0547 All 0.9929 :INFO : Bounds 0.507D-01 0.200D+00 0.183D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.288 RED 0.995 PRED 0.077 NEXT 0.055 :INFO : DMIXM and Projections 0.507D-01 0.547D-01 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.587D-04 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.457D-03 ANGLE= 118.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213523 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.468 0.000 0.000 155.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE641:641. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.90700 *10**21 V / m**2 V20 TOT/SRF= 0.78548 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45350 0.00000 0.00000 -0.45350 0.00000 0.00000 0.00000 -0.45350 0.00000 0.00000 -0.45350 0.00000 0.00000 0.00000 0.90700 0.00000 0.00000 0.90700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93447 *10**21 V / m**2 V20 TOT/SRF= -1.67530 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 0.00000 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 0.00000 0.00000 0.00000 -1.93447 0.00000 0.00000 -1.93447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07936 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07936 0.00000 0.00000 1.07936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89533E-01 :EFG004: EFG = 3.38265 *10**21 V / m**2 V20 TOT/SRF= 2.92946 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69133 0.00000 0.00000 -1.69133 0.00000 0.00000 0.00000 -1.69133 0.00000 0.00000 -1.69133 0.00000 0.00000 0.00000 3.38265 0.00000 0.00000 3.38265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.564 0.000 0.000 740.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.321 0.000 0.000 884.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990442E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990442E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589614E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589614E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216183E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216183E-02 :DEN : DENSITY INTEGRALS = -19163.388071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28839 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451104 -3.3451104 -3.3410059 -3.3410059 -3.3355168 :EIG00006: -3.3346449 -1.9699073 -1.9696652 -1.9690865 -1.9690865 :EIG00011: -1.9690296 -1.9690296 -1.9689202 -1.9689003 -1.9680490 :EIG00016: -1.9680036 -1.7317660 -1.7150938 -0.7946678 -0.6966009 :EIG00021: -0.5455827 -0.5455827 -0.5190555 -0.5105190 -0.5105190 :EIG00026: -0.4259896 -0.2543189 -0.1731222 0.2467434 0.2829873 :EIG00031: 0.2857255 0.3035793 0.3035793 0.3385713 0.3385713 :EIG00036: 0.3439170 0.3945489 0.4135590 0.4135590 0.4139432 :EIG00041: 0.4139432 0.4918034 0.5300543 0.5304545 0.5573260 :EIG00046: 0.5573260 0.5724383 0.6798242 0.7547157 0.7547157 :EIG00051: 0.7580575 0.7831180 0.8341916 0.8354994 0.8365050 :EIG00056: 0.8477029 0.8477029 0.8567439 0.8567439 0.8585261 :EIG00061: 0.8619929 0.8664951 0.8664951 0.8738405 0.8823520 :EIG00066: 0.8823520 0.8997735 0.9360168 0.9628928 0.9929291 :EIG00071: 1.0102520 1.0599496 1.0797251 1.0869770 1.0869770 :EIG00076: 1.1075673 1.1075673 1.1827938 1.2506680 1.2506680 :EIG00081: 1.2673598 1.3575535 1.4378031 1.4616595 1.4616595 :EIG00086: 1.5270465 1.5308797 1.5705333 1.5767420 1.5767420 :EIG00091: 1.6784671 1.6784671 1.6930566 1.7609003 1.8689447 :EIG00096: 1.9086274 1.9086274 1.9480314 1.9673899 1.9673899 :EIG00101: 1.9685496 1.9909604 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421636 2.00000000 :BAN00039: 39 0.378781 0.441212 2.00000000 :BAN00040: 40 0.401081 0.443035 2.00000000 :BAN00041: 41 0.413579 0.460266 2.00000000 :BAN00042: 42 0.442305 0.496238 2.00000000 :BAN00043: 43 0.452397 0.530057 2.00000000 :BAN00044: 44 0.460539 0.547801 1.98185305 :BAN00045: 45 0.496371 0.558825 1.93252765 :BAN00046: 46 0.498277 0.558825 1.90585415 :BAN00047: 47 0.516168 0.658451 0.09567731 :BAN00048: 48 0.519627 0.681896 0.08408784 :BAN00049: 49 0.595381 0.754716 0.00000000 :BAN00050: 50 0.595838 0.754716 0.00000000 :BAN00051: 51 0.744172 0.835042 0.00000000 :BAN00052: 52 0.783118 0.836259 0.00000000 :BAN00053: 53 0.821912 0.841653 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1993 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1274 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.876575 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909076 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208656 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370356 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843302021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241864945 Ry :2S 001: 2S -59.165341373 Ry :2PP001: 2P* -50.867643098 Ry :2P 001: 2P -49.950212498 Ry :3S 001: 3S -5.834057633 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.160 0.000 0.000 -585.160 :1S 002: 1S -860.074056377 Ry :2S 002: 2S -108.206281190 Ry :2PP002: 2P* -96.562860759 Ry :2P 002: 2P -93.875573157 Ry :3S 002: 3S -12.963099723 Ry :3PP002: 3P* -9.052056409 Ry :3P 002: 3P -8.683004627 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545708432 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.936 0.000 0.000 -762.936 :1S 004: 1S -2844.676043272 Ry :2S 004: 2S -451.660211159 Ry :2PP004: 2P* -425.874519524 Ry :2P 004: 2P -395.509166604 Ry :3S 004: 3S -95.665007557 Ry :3PP004: 3P* -84.799050925 Ry :3P 004: 3P -78.880562188 Ry :3DD004: 3D* -59.858732822 Ry :3D 004: 3D -58.592573075 Ry :4S 004: 4S -18.370865315 Ry :4PP004: 4P* -14.374055161 Ry :4P 004: 4P -13.116291577 Ry :4DD004: 4D* -6.567871563 Ry :4D 004: 4D -6.349756140 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843461 0.000000 14883.131275 14888.974736 :RTO002: 2 39.260427 0.000000 34991.572740 35030.833168 :RTO003: 3 15.200793 0.000000 304.050005 319.250798 :RTO004: 4 321.196432 0.000000 350518.814126 350840.010558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213586 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965588 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213523 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000055 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0005628 for atom 1 spin 1) 0.0001677 :BIG check (qbig,qrms,qtot) 0.188D-03 0.201D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10927 DISTAN 0.252D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0248 Expected 0.0547 Next 0.0381 All 1.0319 :INFO : Bounds 0.491D-01 0.200D+00 0.262D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 1.025 PRED 0.055 NEXT 0.038 :INFO : DMIXM and Projections 0.491D-01 0.381D-01 :DIRP : |BROYD|= 0.864D-04 |PRATT|= 0.589D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.457D-03 ANGLE= 129.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.404 0.000 0.000 155.404 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.404 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE642:642. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.90793 *10**21 V / m**2 V20 TOT/SRF= 0.78629 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45396 0.00000 0.00000 -0.45396 0.00000 0.00000 0.00000 -0.45396 0.00000 0.00000 -0.45396 0.00000 0.00000 0.00000 0.90793 0.00000 0.00000 0.90793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93340 *10**21 V / m**2 V20 TOT/SRF= -1.67437 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96670 0.00000 0.00000 0.96670 0.00000 0.00000 0.00000 0.96670 0.00000 0.00000 0.96670 0.00000 0.00000 0.00000 -1.93340 0.00000 0.00000 -1.93340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07938 *10**21 V / m**2 V20 TOT/SRF= 0.93477 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 1.07938 0.00000 0.00000 1.07938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89532E-01 :EFG004: EFG = 3.38288 *10**21 V / m**2 V20 TOT/SRF= 2.92966 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69144 0.00000 0.00000 -1.69144 0.00000 0.00000 0.00000 -1.69144 0.00000 0.00000 -1.69144 0.00000 0.00000 0.00000 3.38288 0.00000 0.00000 3.38288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.527 0.000 0.000 740.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.256 0.000 0.000 884.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589584E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589584E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653780E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653780E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :DEN : DENSITY INTEGRALS = -19163.388102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28839 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451094 -3.3451094 -3.3410049 -3.3410049 -3.3355166 :EIG00006: -3.3346448 -1.9699050 -1.9696628 -1.9690846 -1.9690846 :EIG00011: -1.9690277 -1.9690277 -1.9689179 -1.9688980 -1.9680473 :EIG00016: -1.9680019 -1.7317665 -1.7150943 -0.7946680 -0.6966008 :EIG00021: -0.5455830 -0.5455830 -0.5190562 -0.5105193 -0.5105193 :EIG00026: -0.4259900 -0.2543187 -0.1731217 0.2467432 0.2829868 :EIG00031: 0.2857255 0.3035792 0.3035792 0.3385719 0.3385719 :EIG00036: 0.3439170 0.3945494 0.4135590 0.4135590 0.4139438 :EIG00041: 0.4139438 0.4918045 0.5300552 0.5304552 0.5573263 :EIG00046: 0.5573263 0.5724393 0.6798239 0.7547163 0.7547163 :EIG00051: 0.7580576 0.7831181 0.8341910 0.8354997 0.8365049 :EIG00056: 0.8477024 0.8477024 0.8567432 0.8567432 0.8585255 :EIG00061: 0.8619921 0.8664943 0.8664943 0.8738397 0.8823515 :EIG00066: 0.8823515 0.8997732 0.9360165 0.9628925 0.9929295 :EIG00071: 1.0102517 1.0599498 1.0797249 1.0869768 1.0869768 :EIG00076: 1.1075673 1.1075673 1.1827935 1.2506681 1.2506681 :EIG00081: 1.2673603 1.3575533 1.4378028 1.4616591 1.4616591 :EIG00086: 1.5270471 1.5308793 1.5705339 1.5767419 1.5767419 :EIG00091: 1.6784671 1.6784671 1.6930560 1.7609009 1.8689447 :EIG00096: 1.9086274 1.9086274 1.9480319 1.9673898 1.9673898 :EIG00101: 1.9685495 1.9909601 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421636 2.00000000 :BAN00039: 39 0.378782 0.441212 2.00000000 :BAN00040: 40 0.401081 0.443035 2.00000000 :BAN00041: 41 0.413579 0.460267 2.00000000 :BAN00042: 42 0.442305 0.496239 2.00000000 :BAN00043: 43 0.452396 0.530058 2.00000000 :BAN00044: 44 0.460539 0.547801 1.98185289 :BAN00045: 45 0.496371 0.558826 1.93252822 :BAN00046: 46 0.498277 0.558826 1.90585435 :BAN00047: 47 0.516169 0.658451 0.09567677 :BAN00048: 48 0.519628 0.681895 0.08408777 :BAN00049: 49 0.595382 0.754716 0.00000000 :BAN00050: 50 0.595838 0.754716 0.00000000 :BAN00051: 51 0.744173 0.835042 0.00000000 :BAN00052: 52 0.783118 0.836258 0.00000000 :BAN00053: 53 0.821912 0.841653 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1993 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1274 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.876248 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909269 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208651 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499071 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370319 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843248820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241866287 Ry :2S 001: 2S -59.165341426 Ry :2PP001: 2P* -50.867643321 Ry :2P 001: 2P -49.950212705 Ry :3S 001: 3S -5.834056901 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.135 0.000 0.000 -585.135 :1S 002: 1S -860.074052183 Ry :2S 002: 2S -108.206277446 Ry :2PP002: 2P* -96.562856919 Ry :2P 002: 2P -93.875569329 Ry :3S 002: 3S -12.963097580 Ry :3PP002: 3P* -9.052054287 Ry :3P 002: 3P -8.683002538 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545707710 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.875 0.000 0.000 -762.875 :1S 004: 1S -2844.676045891 Ry :2S 004: 2S -451.660213371 Ry :2PP004: 2P* -425.874521823 Ry :2P 004: 2P -395.509168872 Ry :3S 004: 3S -95.665009025 Ry :3PP004: 3P* -84.799052429 Ry :3P 004: 3P -78.880563657 Ry :3DD004: 3D* -59.858734389 Ry :3D 004: 3D -58.592574628 Ry :4S 004: 4S -18.370866186 Ry :4PP004: 4P* -14.374056021 Ry :4P 004: 4P -13.116292416 Ry :4DD004: 4D* -6.567872372 Ry :4D 004: 4D -6.349756943 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843462 0.000000 14883.131637 14888.975099 :RTO002: 2 39.260415 0.000000 34991.572938 35030.833353 :RTO003: 3 15.200791 0.000000 304.050003 319.250794 :RTO004: 4 321.196453 0.000000 350518.814893 350840.011346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235302 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000325 :DIS : CHARGE DISTANCE ( 0.0005672 for atom 1 spin 1) 0.0001693 :BIG check (qbig,qrms,qtot) 0.189D-03 0.202D-03 0.169D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.259D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.304D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.226D+01 :INFO : Block 5 0.214D+01 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.0227 Expected 0.0381 Next 0.0258 All 1.0178 :INFO : Bounds 0.483D-01 0.200D+00 0.388D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.435 RED 1.023 PRED 0.038 NEXT 0.026 :INFO : DMIXM and Projections 0.483D-01 0.258D-01 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.604D-04 ANGLE= 116.7 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.457D-03 ANGLE= 134.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234578 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.392 0.000 0.000 155.392 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.381 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.392 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.381000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE643:643. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.90935 *10**21 V / m**2 V20 TOT/SRF= 0.78752 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45467 0.00000 0.00000 -0.45467 0.00000 0.00000 0.00000 -0.45467 0.00000 0.00000 -0.45467 0.00000 0.00000 0.00000 0.90935 0.00000 0.00000 0.90935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93216 *10**21 V / m**2 V20 TOT/SRF= -1.67330 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96608 0.00000 0.00000 0.96608 0.00000 0.00000 0.00000 0.96608 0.00000 0.00000 0.96608 0.00000 0.00000 0.00000 -1.93216 0.00000 0.00000 -1.93216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07940 *10**21 V / m**2 V20 TOT/SRF= 0.93479 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 1.07940 0.00000 0.00000 1.07940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89533E-01 :EFG004: EFG = 3.38314 *10**21 V / m**2 V20 TOT/SRF= 2.92988 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69157 0.00000 0.00000 -1.69157 0.00000 0.00000 0.00000 -1.69157 0.00000 0.00000 -1.69157 0.00000 0.00000 0.00000 3.38314 0.00000 0.00000 3.38314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.511 0.000 0.000 740.511 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.173 0.000 0.000 884.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989877E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989877E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :DEN : DENSITY INTEGRALS = -19163.388245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28839 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451076 -3.3451076 -3.3410031 -3.3410031 -3.3355172 :EIG00006: -3.3346453 -1.9699046 -1.9696625 -1.9690849 -1.9690849 :EIG00011: -1.9690280 -1.9690280 -1.9689176 -1.9688977 -1.9680477 :EIG00016: -1.9680023 -1.7317656 -1.7150934 -0.7946683 -0.6966013 :EIG00021: -0.5455821 -0.5455821 -0.5190557 -0.5105183 -0.5105183 :EIG00026: -0.4259898 -0.2543195 -0.1731221 0.2467430 0.2829857 :EIG00031: 0.2857254 0.3035791 0.3035791 0.3385720 0.3385720 :EIG00036: 0.3439167 0.3945502 0.4135588 0.4135588 0.4139437 :EIG00041: 0.4139437 0.4918053 0.5300566 0.5304557 0.5573261 :EIG00046: 0.5573261 0.5724410 0.6798235 0.7547166 0.7547166 :EIG00051: 0.7580585 0.7831192 0.8341922 0.8355000 0.8365047 :EIG00056: 0.8477038 0.8477038 0.8567442 0.8567442 0.8585267 :EIG00061: 0.8619926 0.8664954 0.8664954 0.8738406 0.8823530 :EIG00066: 0.8823530 0.8997740 0.9360175 0.9628931 0.9929306 :EIG00071: 1.0102526 1.0599500 1.0797247 1.0869766 1.0869766 :EIG00076: 1.1075676 1.1075676 1.1827933 1.2506681 1.2506681 :EIG00081: 1.2673610 1.3575530 1.4378022 1.4616589 1.4616589 :EIG00086: 1.5270473 1.5308791 1.5705339 1.5767416 1.5767416 :EIG00091: 1.6784671 1.6784671 1.6930546 1.7609018 1.8689445 :EIG00096: 1.9086274 1.9086274 1.9480330 1.9673896 1.9673896 :EIG00101: 1.9685496 1.9909603 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421635 2.00000000 :BAN00039: 39 0.378782 0.441213 2.00000000 :BAN00040: 40 0.401080 0.443035 2.00000000 :BAN00041: 41 0.413579 0.460267 2.00000000 :BAN00042: 42 0.442305 0.496240 2.00000000 :BAN00043: 43 0.452396 0.530059 2.00000000 :BAN00044: 44 0.460538 0.547802 1.98185308 :BAN00045: 45 0.496372 0.558826 1.93252932 :BAN00046: 46 0.498278 0.558826 1.90585552 :BAN00047: 47 0.516170 0.658452 0.09567536 :BAN00048: 48 0.519628 0.681895 0.08408672 :BAN00049: 49 0.595383 0.754717 0.00000000 :BAN00050: 50 0.595839 0.754717 0.00000000 :BAN00051: 51 0.744173 0.835043 0.00000000 :BAN00052: 52 0.783119 0.836260 0.00000000 :BAN00053: 53 0.821913 0.841654 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1274 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.875426 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909490 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208643 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370295 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843228930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241867170 Ry :2S 001: 2S -59.165340627 Ry :2PP001: 2P* -50.867642731 Ry :2P 001: 2P -49.950212095 Ry :3S 001: 3S -5.834055810 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.120 0.000 0.000 -585.120 :1S 002: 1S -860.074051550 Ry :2S 002: 2S -108.206276914 Ry :2PP002: 2P* -96.562856361 Ry :2P 002: 2P -93.875568772 Ry :3S 002: 3S -12.963097613 Ry :3PP002: 3P* -9.052054328 Ry :3P 002: 3P -8.683002590 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545709503 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.799 0.000 0.000 -762.799 :1S 004: 1S -2844.676045519 Ry :2S 004: 2S -451.660212669 Ry :2PP004: 2P* -425.874521192 Ry :2P 004: 2P -395.509168216 Ry :3S 004: 3S -95.665007746 Ry :3PP004: 3P* -84.799051176 Ry :3P 004: 3P -78.880562381 Ry :3DD004: 3D* -59.858733183 Ry :3D 004: 3D -58.592573413 Ry :4S 004: 4S -18.370864705 Ry :4PP004: 4P* -14.374054552 Ry :4P 004: 4P -13.116290957 Ry :4DD004: 4D* -6.567870949 Ry :4D 004: 4D -6.349755524 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843467 0.000000 14883.132040 14888.975507 :RTO002: 2 39.260428 0.000000 34991.573207 35030.833634 :RTO003: 3 15.200796 0.000000 304.050004 319.250800 :RTO004: 4 321.196402 0.000000 350518.815711 350840.012113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234578 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0005780 for atom 1 spin 1) 0.0001727 :BIG check (qbig,qrms,qtot) 0.193D-03 0.206D-03 0.173D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.271D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.228D+01 :INFO : Block 5 0.218D+01 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 1.0379 Expected 0.0258 Next 0.0166 All 1.0298 :INFO : Bounds 0.469D-01 0.200D+00 0.602D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 1.038 PRED 0.026 NEXT 0.017 :INFO : DMIXM and Projections 0.469D-01 0.166D-01 :DIRP : |BROYD|= 0.895D-04 |PRATT|= 0.625D-04 ANGLE= 128.3 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.458D-03 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234580 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.391 0.000 0.000 155.391 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.374 0.000 0.000 121.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.391 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.391000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.374000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE644:644. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.91187 *10**21 V / m**2 V20 TOT/SRF= 0.78970 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45594 0.00000 0.00000 -0.45594 0.00000 0.00000 0.00000 -0.45594 0.00000 0.00000 -0.45594 0.00000 0.00000 0.00000 0.91187 0.00000 0.00000 0.91187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93106 *10**21 V / m**2 V20 TOT/SRF= -1.67235 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96553 0.00000 0.00000 0.96553 0.00000 0.00000 0.00000 0.96553 0.00000 0.00000 0.96553 0.00000 0.00000 0.00000 -1.93106 0.00000 0.00000 -1.93106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07941 *10**21 V / m**2 V20 TOT/SRF= 0.93480 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 1.07941 0.00000 0.00000 1.07941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89533E-01 :EFG004: EFG = 3.38325 *10**21 V / m**2 V20 TOT/SRF= 2.92998 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69163 0.00000 0.00000 -1.69163 0.00000 0.00000 0.00000 -1.69163 0.00000 0.00000 -1.69163 0.00000 0.00000 0.00000 3.38325 0.00000 0.00000 3.38325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.503 0.000 0.000 740.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.119 0.000 0.000 884.119 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653747E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :DEN : DENSITY INTEGRALS = -19163.388526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28839 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451014 -3.3451014 -3.3409969 -3.3409969 -3.3355184 :EIG00006: -3.3346465 -1.9699048 -1.9696626 -1.9690854 -1.9690854 :EIG00011: -1.9690285 -1.9690285 -1.9689178 -1.9688979 -1.9680484 :EIG00016: -1.9680030 -1.7317649 -1.7150927 -0.7946689 -0.6966023 :EIG00021: -0.5455814 -0.5455814 -0.5190553 -0.5105176 -0.5105176 :EIG00026: -0.4259898 -0.2543200 -0.1731223 0.2467430 0.2829851 :EIG00031: 0.2857249 0.3035785 0.3035785 0.3385724 0.3385724 :EIG00036: 0.3439182 0.3945547 0.4135582 0.4135582 0.4139440 :EIG00041: 0.4139440 0.4918059 0.5300626 0.5304561 0.5573269 :EIG00046: 0.5573269 0.5724473 0.6798233 0.7547174 0.7547174 :EIG00051: 0.7580591 0.7831200 0.8341932 0.8355023 0.8365045 :EIG00056: 0.8477049 0.8477049 0.8567450 0.8567450 0.8585277 :EIG00061: 0.8619931 0.8664963 0.8664963 0.8738415 0.8823542 :EIG00066: 0.8823542 0.8997745 0.9360183 0.9628935 0.9929311 :EIG00071: 1.0102533 1.0599501 1.0797243 1.0869767 1.0869767 :EIG00076: 1.1075678 1.1075678 1.1827931 1.2506682 1.2506682 :EIG00081: 1.2673610 1.3575533 1.4378020 1.4616589 1.4616589 :EIG00086: 1.5270483 1.5308790 1.5705337 1.5767415 1.5767415 :EIG00091: 1.6784671 1.6784671 1.6930536 1.7609027 1.8689441 :EIG00096: 1.9086272 1.9086272 1.9480336 1.9673895 1.9673895 :EIG00101: 1.9685496 1.9909610 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421635 2.00000000 :BAN00039: 39 0.378783 0.441214 2.00000000 :BAN00040: 40 0.401080 0.443036 2.00000000 :BAN00041: 41 0.413578 0.460271 2.00000000 :BAN00042: 42 0.442306 0.496240 2.00000000 :BAN00043: 43 0.452396 0.530065 2.00000000 :BAN00044: 44 0.460538 0.547802 1.98185593 :BAN00045: 45 0.496376 0.558826 1.93253001 :BAN00046: 46 0.498280 0.558826 1.90586060 :BAN00047: 47 0.516174 0.658453 0.09567129 :BAN00048: 48 0.519631 0.681895 0.08408217 :BAN00049: 49 0.595386 0.754717 0.00000000 :BAN00050: 50 0.595843 0.754717 0.00000000 :BAN00051: 51 0.744174 0.835044 0.00000000 :BAN00052: 52 0.783120 0.836261 0.00000000 :BAN00053: 53 0.821914 0.841655 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.873030 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909743 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208633 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499067 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370257 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843161478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241862453 Ry :2S 001: 2S -59.165334710 Ry :2PP001: 2P* -50.867636926 Ry :2P 001: 2P -49.950206281 Ry :3S 001: 3S -5.834051819 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.110 0.000 0.000 -585.110 :1S 002: 1S -860.074052435 Ry :2S 002: 2S -108.206277627 Ry :2PP002: 2P* -96.562857103 Ry :2P 002: 2P -93.875569510 Ry :3S 002: 3S -12.963098031 Ry :3PP002: 3P* -9.052054747 Ry :3P 002: 3P -8.683003004 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545712206 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.752 0.000 0.000 -762.752 :1S 004: 1S -2844.676044590 Ry :2S 004: 2S -451.660211533 Ry :2PP004: 2P* -425.874520098 Ry :2P 004: 2P -395.509167107 Ry :3S 004: 3S -95.665006291 Ry :3PP004: 3P* -84.799049734 Ry :3P 004: 3P -78.880560928 Ry :3DD004: 3D* -59.858731765 Ry :3D 004: 3D -58.592571991 Ry :4S 004: 4S -18.370863291 Ry :4PP004: 4P* -14.374053154 Ry :4P 004: 4P -13.116289577 Ry :4DD004: 4D* -6.567869617 Ry :4D 004: 4D -6.349754199 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843471 0.000000 14883.132426 14888.975897 :RTO002: 2 39.260434 0.000000 34991.573467 35030.833901 :RTO003: 3 15.200804 0.000000 304.050004 319.250808 :RTO004: 4 321.196353 0.000000 350518.816595 350840.012948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234580 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000125 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000286 :DIS : CHARGE DISTANCE ( 0.0006061 for atom 1 spin 1) 0.0001820 :BIG check (qbig,qrms,qtot) 0.202D-03 0.216D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.285D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.328D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.146D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.0485 Expected 0.0166 Next 0.0154 All 1.0471 :INFO : Bounds 0.448D-01 0.200D+00 0.651D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 4.596 RED 1.048 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.448D-01 0.154D-01 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.638D-04 ANGLE= 136.2 DEGREES :DIRB : |BROYD|= 0.874D-04 |PRATT|= 0.458D-03 ANGLE= 147.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234580 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.393 0.000 0.000 155.393 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.367 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.393 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.367000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE645:645. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.91264 *10**21 V / m**2 V20 TOT/SRF= 0.79037 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45632 0.00000 0.00000 -0.45632 0.00000 0.00000 0.00000 -0.45632 0.00000 0.00000 -0.45632 0.00000 0.00000 0.00000 0.91264 0.00000 0.00000 0.91264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93078 *10**21 V / m**2 V20 TOT/SRF= -1.67211 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96539 0.00000 0.00000 0.96539 0.00000 0.00000 0.00000 0.96539 0.00000 0.00000 0.96539 0.00000 0.00000 0.00000 -1.93078 0.00000 0.00000 -1.93078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07942 *10**21 V / m**2 V20 TOT/SRF= 0.93480 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 1.07942 0.00000 0.00000 1.07942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89533E-01 :EFG004: EFG = 3.38329 *10**21 V / m**2 V20 TOT/SRF= 2.93001 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69164 0.00000 0.00000 -1.69164 0.00000 0.00000 0.00000 -1.69164 0.00000 0.00000 -1.69164 0.00000 0.00000 0.00000 3.38329 0.00000 0.00000 3.38329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.501 0.000 0.000 740.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.109 0.000 0.000 884.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589551E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653744E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216188E-02 :DEN : DENSITY INTEGRALS = -19163.388591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28839 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450994 -3.3450994 -3.3409948 -3.3409948 -3.3355188 :EIG00006: -3.3346470 -1.9699049 -1.9696627 -1.9690857 -1.9690857 :EIG00011: -1.9690288 -1.9690288 -1.9689179 -1.9688980 -1.9680486 :EIG00016: -1.9680032 -1.7317648 -1.7150926 -0.7946690 -0.6966024 :EIG00021: -0.5455813 -0.5455813 -0.5190553 -0.5105175 -0.5105175 :EIG00026: -0.4259898 -0.2543201 -0.1731223 0.2467431 0.2829850 :EIG00031: 0.2857248 0.3035784 0.3035784 0.3385726 0.3385726 :EIG00036: 0.3439187 0.3945564 0.4135581 0.4135581 0.4139441 :EIG00041: 0.4139441 0.4918061 0.5300646 0.5304562 0.5573272 :EIG00046: 0.5573272 0.5724495 0.6798234 0.7547176 0.7547176 :EIG00051: 0.7580592 0.7831201 0.8341934 0.8355031 0.8365044 :EIG00056: 0.8477051 0.8477051 0.8567451 0.8567451 0.8585278 :EIG00061: 0.8619932 0.8664965 0.8664965 0.8738416 0.8823544 :EIG00066: 0.8823544 0.8997746 0.9360184 0.9628936 0.9929312 :EIG00071: 1.0102534 1.0599501 1.0797243 1.0869768 1.0869768 :EIG00076: 1.1075678 1.1075678 1.1827931 1.2506682 1.2506682 :EIG00081: 1.2673609 1.3575534 1.4378020 1.4616589 1.4616589 :EIG00086: 1.5270487 1.5308789 1.5705336 1.5767415 1.5767415 :EIG00091: 1.6784672 1.6784672 1.6930534 1.7609029 1.8689439 :EIG00096: 1.9086272 1.9086272 1.9480337 1.9673895 1.9673895 :EIG00101: 1.9685496 1.9909613 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421635 2.00000000 :BAN00039: 39 0.378783 0.441214 2.00000000 :BAN00040: 40 0.401080 0.443036 2.00000000 :BAN00041: 41 0.413578 0.460272 2.00000000 :BAN00042: 42 0.442306 0.496240 2.00000000 :BAN00043: 43 0.452396 0.530067 2.00000000 :BAN00044: 44 0.460538 0.547802 1.98185696 :BAN00045: 45 0.496378 0.558826 1.93253015 :BAN00046: 46 0.498280 0.558826 1.90586234 :BAN00047: 47 0.516175 0.658453 0.09566997 :BAN00048: 48 0.519632 0.681895 0.08408058 :BAN00049: 49 0.595387 0.754718 0.00000000 :BAN00050: 50 0.595844 0.754718 0.00000000 :BAN00051: 51 0.744174 0.835044 0.00000000 :BAN00052: 52 0.783120 0.836261 0.00000000 :BAN00053: 53 0.821914 0.841655 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4440 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.872208 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909815 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208630 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499067 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370249 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843138883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861003 Ry :2S 001: 2S -59.165332940 Ry :2PP001: 2P* -50.867635188 Ry :2P 001: 2P -49.950204540 Ry :3S 001: 3S -5.834050532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.108 0.000 0.000 -585.108 :1S 002: 1S -860.074052816 Ry :2S 002: 2S -108.206277954 Ry :2PP002: 2P* -96.562857439 Ry :2P 002: 2P -93.875569845 Ry :3S 002: 3S -12.963098222 Ry :3PP002: 3P* -9.052054937 Ry :3P 002: 3P -8.683003192 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545712542 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.742 0.000 0.000 -762.742 :1S 004: 1S -2844.676044512 Ry :2S 004: 2S -451.660211409 Ry :2PP004: 2P* -425.874519983 Ry :2P 004: 2P -395.509166989 Ry :3S 004: 3S -95.665006091 Ry :3PP004: 3P* -84.799049538 Ry :3P 004: 3P -78.880560729 Ry :3DD004: 3D* -59.858731575 Ry :3D 004: 3D -58.592571800 Ry :4S 004: 4S -18.370863083 Ry :4PP004: 4P* -14.374052949 Ry :4P 004: 4P -13.116289375 Ry :4DD004: 4D* -6.567869423 Ry :4D 004: 4D -6.349754006 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843471 0.000000 14883.132504 14888.975976 :RTO002: 2 39.260437 0.000000 34991.573527 35030.833963 :RTO003: 3 15.200805 0.000000 304.050004 319.250809 :RTO004: 4 321.196347 0.000000 350518.816784 350840.013131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213667 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234580 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000826 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000286 :DIS : CHARGE DISTANCE ( 0.0006147 for atom 1 spin 1) 0.0001848 :BIG check (qbig,qrms,qtot) 0.205D-03 0.220D-03 0.185D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.289D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.153D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.230D+01 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 1.0139 Expected 0.0154 Next 0.0156 All 1.0139 :INFO : Bounds 0.442D-01 0.200D+00 0.641D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.683 RED 1.014 PRED 0.015 NEXT 0.016 :INFO : DMIXM and Projections 0.442D-01 0.156D-01 :DIRP : |BROYD|= 0.353D-04 |PRATT|= 0.650D-04 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.458D-03 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234583 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.393 0.000 0.000 155.393 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.367 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.393 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.367000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE646:646. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.91147 *10**21 V / m**2 V20 TOT/SRF= 0.78935 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45573 0.00000 0.00000 -0.45573 0.00000 0.00000 0.00000 -0.45573 0.00000 0.00000 -0.45573 0.00000 0.00000 0.00000 0.91147 0.00000 0.00000 0.91147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93116 *10**21 V / m**2 V20 TOT/SRF= -1.67243 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96558 0.00000 0.00000 0.96558 0.00000 0.00000 0.00000 0.96558 0.00000 0.00000 0.96558 0.00000 0.00000 0.00000 -1.93116 0.00000 0.00000 -1.93116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07940 *10**21 V / m**2 V20 TOT/SRF= 0.93479 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 1.07940 0.00000 0.00000 1.07940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89533E-01 :EFG004: EFG = 3.38322 *10**21 V / m**2 V20 TOT/SRF= 2.92996 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69161 0.00000 0.00000 -1.69161 0.00000 0.00000 0.00000 -1.69161 0.00000 0.00000 -1.69161 0.00000 0.00000 0.00000 3.38322 0.00000 0.00000 3.38322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.499 0.000 0.000 740.499 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.117 0.000 0.000 884.117 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653744E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :DEN : DENSITY INTEGRALS = -19163.388524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28839 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451027 -3.3451027 -3.3409982 -3.3409982 -3.3355179 :EIG00006: -3.3346460 -1.9699046 -1.9696625 -1.9690853 -1.9690853 :EIG00011: -1.9690284 -1.9690284 -1.9689176 -1.9688977 -1.9680482 :EIG00016: -1.9680028 -1.7317648 -1.7150925 -0.7946690 -0.6966025 :EIG00021: -0.5455813 -0.5455813 -0.5190552 -0.5105175 -0.5105175 :EIG00026: -0.4259897 -0.2543200 -0.1731223 0.2467427 0.2829851 :EIG00031: 0.2857247 0.3035784 0.3035784 0.3385723 0.3385723 :EIG00036: 0.3439176 0.3945535 0.4135580 0.4135580 0.4139439 :EIG00041: 0.4139439 0.4918060 0.5300612 0.5304561 0.5573267 :EIG00046: 0.5573267 0.5724458 0.6798232 0.7547173 0.7547173 :EIG00051: 0.7580591 0.7831200 0.8341934 0.8355018 0.8365045 :EIG00056: 0.8477051 0.8477051 0.8567452 0.8567452 0.8585279 :EIG00061: 0.8619933 0.8664965 0.8664965 0.8738416 0.8823544 :EIG00066: 0.8823544 0.8997745 0.9360184 0.9628936 0.9929312 :EIG00071: 1.0102534 1.0599501 1.0797243 1.0869766 1.0869766 :EIG00076: 1.1075678 1.1075678 1.1827932 1.2506681 1.2506681 :EIG00081: 1.2673610 1.3575532 1.4378019 1.4616589 1.4616589 :EIG00086: 1.5270480 1.5308790 1.5705337 1.5767414 1.5767414 :EIG00091: 1.6784671 1.6784671 1.6930536 1.7609026 1.8689441 :EIG00096: 1.9086272 1.9086272 1.9480336 1.9673895 1.9673895 :EIG00101: 1.9685496 1.9909609 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421635 2.00000000 :BAN00039: 39 0.378783 0.441214 2.00000000 :BAN00040: 40 0.401079 0.443036 2.00000000 :BAN00041: 41 0.413578 0.460270 2.00000000 :BAN00042: 42 0.442306 0.496240 2.00000000 :BAN00043: 43 0.452396 0.530064 2.00000000 :BAN00044: 44 0.460537 0.547802 1.98185520 :BAN00045: 45 0.496375 0.558826 1.93252996 :BAN00046: 46 0.498279 0.558826 1.90585945 :BAN00047: 47 0.516173 0.658453 0.09567210 :BAN00048: 48 0.519630 0.681895 0.08408329 :BAN00049: 49 0.595385 0.754717 0.00000000 :BAN00050: 50 0.595842 0.754717 0.00000000 :BAN00051: 51 0.744174 0.835044 0.00000000 :BAN00052: 52 0.783120 0.836261 0.00000000 :BAN00053: 53 0.821914 0.841655 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.873608 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909713 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208634 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370252 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843176587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241862986 Ry :2S 001: 2S -59.165335419 Ry :2PP001: 2P* -50.867637614 Ry :2P 001: 2P -49.950206971 Ry :3S 001: 3S -5.834052556 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.107 0.000 0.000 -585.107 :1S 002: 1S -860.074052148 Ry :2S 002: 2S -108.206277349 Ry :2PP002: 2P* -96.562856821 Ry :2P 002: 2P -93.875569228 Ry :3S 002: 3S -12.963097849 Ry :3PP002: 3P* -9.052054566 Ry :3P 002: 3P -8.683002826 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545712878 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.750 0.000 0.000 -762.750 :1S 004: 1S -2844.676044308 Ry :2S 004: 2S -451.660211251 Ry :2PP004: 2P* -425.874519815 Ry :2P 004: 2P -395.509166824 Ry :3S 004: 3S -95.665006023 Ry :3PP004: 3P* -84.799049466 Ry :3P 004: 3P -78.880560661 Ry :3DD004: 3D* -59.858731495 Ry :3D 004: 3D -58.592571721 Ry :4S 004: 4S -18.370863073 Ry :4PP004: 4P* -14.374052939 Ry :4P 004: 4P -13.116289365 Ry :4DD004: 4D* -6.567869412 Ry :4D 004: 4D -6.349753995 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843473 0.000000 14883.132450 14888.975923 :RTO002: 2 39.260431 0.000000 34991.573466 35030.833896 :RTO003: 3 15.200806 0.000000 304.050005 319.250810 :RTO004: 4 321.196343 0.000000 350518.816632 350840.012975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235373 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213667 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234583 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000279 :DIS : CHARGE DISTANCE ( 0.0006018 for atom 1 spin 1) 0.0001806 :BIG check (qbig,qrms,qtot) 0.201D-03 0.215D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.282D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.325D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.161D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.237D+01 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 0.9782 Expected 0.0156 Next 0.0163 All 0.9780 :INFO : Bounds 0.452D-01 0.200D+00 0.614D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 4.771 RED 0.978 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.452D-01 0.163D-01 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.663D-04 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.653D-04 |PRATT|= 0.458D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.392 0.000 0.000 155.392 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.367 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.392 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.367000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE647:647. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.91094 *10**21 V / m**2 V20 TOT/SRF= 0.78889 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45547 0.00000 0.00000 -0.45547 0.00000 0.00000 0.00000 -0.45547 0.00000 0.00000 -0.45547 0.00000 0.00000 0.00000 0.91094 0.00000 0.00000 0.91094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93127 *10**21 V / m**2 V20 TOT/SRF= -1.67253 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96563 0.00000 0.00000 0.96563 0.00000 0.00000 0.00000 0.96563 0.00000 0.00000 0.96563 0.00000 0.00000 0.00000 -1.93127 0.00000 0.00000 -1.93127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07940 *10**21 V / m**2 V20 TOT/SRF= 0.93479 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 1.07940 0.00000 0.00000 1.07940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89533E-01 :EFG004: EFG = 3.38320 *10**21 V / m**2 V20 TOT/SRF= 2.92994 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69160 0.00000 0.00000 -1.69160 0.00000 0.00000 0.00000 -1.69160 0.00000 0.00000 -1.69160 0.00000 0.00000 0.00000 3.38320 0.00000 0.00000 3.38320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.493 0.000 0.000 740.493 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.116 0.000 0.000 884.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589582E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589582E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653744E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653744E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :DEN : DENSITY INTEGRALS = -19163.388481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04898 -0.28840 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451042 -3.3451042 -3.3409997 -3.3409997 -3.3355172 :EIG00006: -3.3346454 -1.9699046 -1.9696624 -1.9690852 -1.9690852 :EIG00011: -1.9690283 -1.9690283 -1.9689176 -1.9688977 -1.9680482 :EIG00016: -1.9680027 -1.7317648 -1.7150926 -0.7946691 -0.6966026 :EIG00021: -0.5455814 -0.5455814 -0.5190552 -0.5105176 -0.5105176 :EIG00026: -0.4259898 -0.2543200 -0.1731223 0.2467426 0.2829851 :EIG00031: 0.2857246 0.3035783 0.3035783 0.3385722 0.3385722 :EIG00036: 0.3439171 0.3945523 0.4135579 0.4135579 0.4139438 :EIG00041: 0.4139438 0.4918061 0.5300597 0.5304562 0.5573266 :EIG00046: 0.5573266 0.5724442 0.6798232 0.7547172 0.7547172 :EIG00051: 0.7580591 0.7831200 0.8341933 0.8355012 0.8365046 :EIG00056: 0.8477050 0.8477050 0.8567451 0.8567451 0.8585278 :EIG00061: 0.8619933 0.8664965 0.8664965 0.8738416 0.8823543 :EIG00066: 0.8823543 0.8997745 0.9360184 0.9628935 0.9929312 :EIG00071: 1.0102533 1.0599501 1.0797243 1.0869765 1.0869765 :EIG00076: 1.1075678 1.1075678 1.1827932 1.2506680 1.2506680 :EIG00081: 1.2673610 1.3575531 1.4378019 1.4616588 1.4616588 :EIG00086: 1.5270478 1.5308791 1.5705338 1.5767414 1.5767414 :EIG00091: 1.6784670 1.6784670 1.6930538 1.7609024 1.8689443 :EIG00096: 1.9086273 1.9086273 1.9480335 1.9673894 1.9673894 :EIG00101: 1.9685496 1.9909607 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421634 2.00000000 :BAN00039: 39 0.378782 0.441213 2.00000000 :BAN00040: 40 0.401079 0.443036 2.00000000 :BAN00041: 41 0.413578 0.460269 2.00000000 :BAN00042: 42 0.442305 0.496241 2.00000000 :BAN00043: 43 0.452396 0.530062 2.00000000 :BAN00044: 44 0.460537 0.547802 1.98185434 :BAN00045: 45 0.496374 0.558826 1.93252976 :BAN00046: 46 0.498279 0.558826 1.90585800 :BAN00047: 47 0.516172 0.658452 0.09567316 :BAN00048: 48 0.519630 0.681895 0.08408473 :BAN00049: 49 0.595385 0.754717 0.00000000 :BAN00050: 50 0.595841 0.754717 0.00000000 :BAN00051: 51 0.744174 0.835044 0.00000000 :BAN00052: 52 0.783120 0.836261 0.00000000 :BAN00053: 53 0.821914 0.841655 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04185 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3085 1.2898 1.1570 2.4439 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.874305 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5871 0.3954 0.0571 0.4685 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.909681 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208637 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499066 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370249 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843194008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241863905 Ry :2S 001: 2S -59.165336527 Ry :2PP001: 2P* -50.867638704 Ry :2P 001: 2P -49.950208062 Ry :3S 001: 3S -5.834053380 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.104 0.000 0.000 -585.104 :1S 002: 1S -860.074052022 Ry :2S 002: 2S -108.206277226 Ry :2PP002: 2P* -96.562856695 Ry :2P 002: 2P -93.875569103 Ry :3S 002: 3S -12.963097807 Ry :3PP002: 3P* -9.052054523 Ry :3P 002: 3P -8.683002785 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545712906 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.749 0.000 0.000 -762.749 :1S 004: 1S -2844.676044367 Ry :2S 004: 2S -451.660211307 Ry :2PP004: 2P* -425.874519872 Ry :2P 004: 2P -395.509166881 Ry :3S 004: 3S -95.665006079 Ry :3PP004: 3P* -84.799049522 Ry :3P 004: 3P -78.880560717 Ry :3DD004: 3D* -59.858731551 Ry :3D 004: 3D -58.592571777 Ry :4S 004: 4S -18.370863126 Ry :4PP004: 4P* -14.374052992 Ry :4P 004: 4P -13.116289418 Ry :4DD004: 4D* -6.567869463 Ry :4D 004: 4D -6.349754046 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843472 0.000000 14883.132448 14888.975920 :RTO002: 2 39.260430 0.000000 34991.573452 35030.833882 :RTO003: 3 15.200806 0.000000 304.050005 319.250810 :RTO004: 4 321.196342 0.000000 350518.816606 350840.012949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0005965 for atom 1 spin 1) 0.0001789 :BIG check (qbig,qrms,qtot) 0.199D-03 0.213D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.280D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.322D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.272D+01 :INFO : Block 2 0.474D+00 :INFO : Block 3 0.195D+01 :INFO : Block 4 0.416D+01 :INFO : Block 5 0.322D+01 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9903 Expected 0.0163 Next 0.1017 All 0.9900 :INFO : Bounds 0.456D-01 0.200D+00 0.983D+00 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 5.740 RED 0.990 PRED 0.016 NEXT 0.102 :INFO : DMIXM and Projections 0.456D-01 0.102D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.798D-04 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.640D-02 |PRATT|= 0.460D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236893 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234357 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.389 0.000 0.000 155.389 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.367 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.389 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.389000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.367000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE648:648. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86369 *10**21 V / m**2 V20 TOT/SRF= 0.74798 -0.03411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43185 0.00000 0.00000 -0.43185 0.00000 0.00000 0.00000 -0.43185 0.00000 0.00000 -0.43185 0.00000 0.00000 0.00000 0.86369 0.00000 0.00000 0.86369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94448 *10**21 V / m**2 V20 TOT/SRF= -1.68397 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97224 0.00000 0.00000 0.97224 0.00000 0.00000 0.00000 0.97224 0.00000 0.00000 0.97224 0.00000 0.00000 0.00000 -1.94448 0.00000 0.00000 -1.94448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07897 *10**21 V / m**2 V20 TOT/SRF= 0.93442 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07897 0.00000 0.00000 1.07897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89534E-01 :EFG004: EFG = 3.38109 *10**21 V / m**2 V20 TOT/SRF= 2.92811 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69055 0.00000 0.00000 -1.69055 0.00000 0.00000 0.00000 -1.69055 0.00000 0.00000 -1.69055 0.00000 0.00000 0.00000 3.38109 0.00000 0.00000 3.38109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.074 0.000 0.000 740.074 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.122 0.000 0.000 884.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653740E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653740E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :DEN : DENSITY INTEGRALS = -19163.383621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04904 -0.28848 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452501 -3.3452501 -3.3411461 -3.3411461 -3.3354800 :EIG00006: -3.3346082 -1.9699164 -1.9696742 -1.9690930 -1.9690930 :EIG00011: -1.9690361 -1.9690361 -1.9689289 -1.9689090 -1.9680550 :EIG00016: -1.9680095 -1.7317639 -1.7150917 -0.7946667 -0.6966007 :EIG00021: -0.5455818 -0.5455818 -0.5190517 -0.5105181 -0.5105181 :EIG00026: -0.4259869 -0.2543190 -0.1731261 0.2467301 0.2829841 :EIG00031: 0.2857250 0.3035793 0.3035793 0.3385603 0.3385603 :EIG00036: 0.3438720 0.3944344 0.4135568 0.4135568 0.4139329 :EIG00041: 0.4139329 0.4918010 0.5299163 0.5304490 0.5573070 :EIG00046: 0.5573070 0.5722905 0.6798161 0.7547009 0.7547009 :EIG00051: 0.7580561 0.7831187 0.8341935 0.8354446 0.8365096 :EIG00056: 0.8477039 0.8477039 0.8567468 0.8567468 0.8585279 :EIG00061: 0.8619975 0.8664980 0.8664980 0.8738413 0.8823533 :EIG00066: 0.8823533 0.8997722 0.9360193 0.9628911 0.9929333 :EIG00071: 1.0102515 1.0599497 1.0797260 1.0869693 1.0869693 :EIG00076: 1.1075686 1.1075686 1.1827955 1.2506631 1.2506631 :EIG00081: 1.2673654 1.3575440 1.4377955 1.4616539 1.4616539 :EIG00086: 1.5270208 1.5308825 1.5705376 1.5767400 1.5767400 :EIG00091: 1.6784631 1.6784631 1.6930678 1.7608874 1.8689547 :EIG00096: 1.9086305 1.9086305 1.9480283 1.9673859 1.9673859 :EIG00101: 1.9685506 1.9909433 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370249 0.421630 2.00000000 :BAN00039: 39 0.378751 0.441185 2.00000000 :BAN00040: 40 0.401078 0.443019 2.00000000 :BAN00041: 41 0.413577 0.460185 2.00000000 :BAN00042: 42 0.442273 0.496236 2.00000000 :BAN00043: 43 0.452377 0.529919 2.00000000 :BAN00044: 44 0.460527 0.547795 1.98178340 :BAN00045: 45 0.496276 0.558807 1.93251893 :BAN00046: 46 0.498226 0.558807 1.90573762 :BAN00047: 47 0.516080 0.658421 0.09576177 :BAN00048: 48 0.519574 0.681880 0.08419827 :BAN00049: 49 0.595299 0.754701 0.00000000 :BAN00050: 50 0.595756 0.754701 0.00000000 :BAN00051: 51 0.744158 0.835043 0.00000000 :BAN00052: 52 0.783119 0.836260 0.00000000 :BAN00053: 53 0.821911 0.841654 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3042 0.0000 1.3082 1.2905 1.1575 2.4435 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.932960 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5870 0.3954 0.0571 0.4684 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.906082 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208865 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499036 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370175 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845255429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7685845041 = 26.2157802299 sum_i Sigma_oo(i)*n(i)/2= 82.1444255313 *n/2= 82.140782122 :EORB -0.642701251868 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241964943 Ry :2S 001: 2S -59.165458024 Ry :2PP001: 2P* -50.867758303 Ry :2P 001: 2P -49.950327820 Ry :3S 001: 3S -5.834143043 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.889 0.000 0.000 -584.889 :1S 002: 1S -860.074062719 Ry :2S 002: 2S -108.206286413 Ry :2PP002: 2P* -96.562866026 Ry :2P 002: 2P -93.875578422 Ry :3S 002: 3S -12.963107468 Ry :3PP002: 3P* -9.052064124 Ry :3P 002: 3P -8.683012374 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545707185 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.756 0.000 0.000 -762.756 :1S 004: 1S -2844.676040397 Ry :2S 004: 2S -451.660208274 Ry :2PP004: 2P* -425.874516649 Ry :2P 004: 2P -395.509163729 Ry :3S 004: 3S -95.665004780 Ry :3PP004: 3P* -84.799048143 Ry :3P 004: 3P -78.880559414 Ry :3DD004: 3D* -59.858730023 Ry :3D 004: 3D -58.592570278 Ry :4S 004: 4S -18.370862753 Ry :4PP004: 4P* -14.374052602 Ry :4P 004: 4P -13.116289021 Ry :4DD004: 4D* -6.567869013 Ry :4D 004: 4D -6.349753592 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843437 0.000000 14883.130739 14888.974176 :RTO002: 2 39.260491 0.000000 34991.571684 35030.832175 :RTO003: 3 15.200784 0.000000 304.050005 319.250789 :RTO004: 4 321.196205 0.000000 350518.810814 350840.007018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234204 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213405 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236893 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234357 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000486 for atom 1 spin 1) 0.0000216 :BIG check (qbig,qrms,qtot) 0.162D-04 0.191D-04 0.216D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10952 DISTAN 0.109D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.228D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.486D+00 :INFO : Block 3 0.178D+01 :INFO : Block 4 0.272D+01 :INFO : Block 5 0.281D+01 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.2798 Expected 0.1017 Next 0.9932 All 0.0893 :INFO : Bounds 0.912D-01 0.200D+00 0.101D+00 0.912D-01 :DIRM : MEMORY 8/8 RESCALE 4.685 RED 0.280 PRED 0.102 NEXT 0.993 :INFO : DMIXM and Projections 0.912D-01 0.993D+00 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.507D-04 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.903D-04 |PRATT|= 0.818D-04 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468447 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.185 0.000 0.000 155.185 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.366 0.000 0.000 121.366 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.185 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.366 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.185000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.366000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE649:649. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86456 *10**21 V / m**2 V20 TOT/SRF= 0.74873 -0.03411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43228 0.00000 0.00000 -0.43228 0.00000 0.00000 0.00000 -0.43228 0.00000 0.00000 -0.43228 0.00000 0.00000 0.00000 0.86456 0.00000 0.00000 0.86456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94441 *10**21 V / m**2 V20 TOT/SRF= -1.68390 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97220 0.00000 0.00000 0.97220 0.00000 0.00000 0.00000 0.97220 0.00000 0.00000 0.97220 0.00000 0.00000 0.00000 -1.94441 0.00000 0.00000 -1.94441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07899 *10**21 V / m**2 V20 TOT/SRF= 0.93443 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 1.07899 0.00000 0.00000 1.07899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.38113 *10**21 V / m**2 V20 TOT/SRF= 2.92815 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69057 0.00000 0.00000 -1.69057 0.00000 0.00000 0.00000 -1.69057 0.00000 0.00000 -1.69057 0.00000 0.00000 0.00000 3.38113 0.00000 0.00000 3.38113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.153 0.000 0.000 740.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.147 0.000 0.000 884.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216136E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216136E-02 :DEN : DENSITY INTEGRALS = -19163.383660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04904 -0.28848 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452504 -3.3452504 -3.3411464 -3.3411464 -3.3354827 :EIG00006: -3.3346109 -1.9699181 -1.9696760 -1.9690946 -1.9690946 :EIG00011: -1.9690377 -1.9690377 -1.9689306 -1.9689107 -1.9680566 :EIG00016: -1.9680111 -1.7317629 -1.7150906 -0.7946670 -0.6966014 :EIG00021: -0.5455809 -0.5455809 -0.5190510 -0.5105171 -0.5105171 :EIG00026: -0.4259867 -0.2543197 -0.1731267 0.2467299 0.2829835 :EIG00031: 0.2857247 0.3035790 0.3035790 0.3385592 0.3385592 :EIG00036: 0.3438716 0.3944341 0.4135561 0.4135561 0.4139319 :EIG00041: 0.4139319 0.4917992 0.5299162 0.5304478 0.5573058 :EIG00046: 0.5573058 0.5722905 0.6798161 0.7547003 0.7547003 :EIG00051: 0.7580564 0.7831193 0.8341948 0.8354443 0.8365095 :EIG00056: 0.8477053 0.8477053 0.8567480 0.8567480 0.8585293 :EIG00061: 0.8619985 0.8664993 0.8664993 0.8738425 0.8823547 :EIG00066: 0.8823547 0.8997731 0.9360200 0.9628917 0.9929336 :EIG00071: 1.0102524 1.0599494 1.0797260 1.0869693 1.0869693 :EIG00076: 1.1075688 1.1075688 1.1827954 1.2506631 1.2506631 :EIG00081: 1.2673652 1.3575439 1.4377954 1.4616541 1.4616541 :EIG00086: 1.5270204 1.5308830 1.5705372 1.5767398 1.5767398 :EIG00091: 1.6784632 1.6784632 1.6930670 1.7608874 1.8689543 :EIG00096: 1.9086304 1.9086304 1.9480286 1.9673858 1.9673858 :EIG00101: 1.9685508 1.9909436 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370249 0.421629 2.00000000 :BAN00039: 39 0.378750 0.441184 2.00000000 :BAN00040: 40 0.401077 0.443018 2.00000000 :BAN00041: 41 0.413576 0.460184 2.00000000 :BAN00042: 42 0.442272 0.496234 2.00000000 :BAN00043: 43 0.452377 0.529919 2.00000000 :BAN00044: 44 0.460527 0.547793 1.98178426 :BAN00045: 45 0.496276 0.558806 1.93252009 :BAN00046: 46 0.498225 0.558806 1.90573938 :BAN00047: 47 0.516080 0.658421 0.09576033 :BAN00048: 48 0.519573 0.681880 0.08419594 :BAN00049: 49 0.595298 0.754700 0.00000000 :BAN00050: 50 0.595755 0.754700 0.00000000 :BAN00051: 51 0.744158 0.835045 0.00000000 :BAN00052: 52 0.783119 0.836262 0.00000000 :BAN00053: 53 0.821912 0.841656 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1990 0.0260 2.1175 4.3042 0.0000 1.3106 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1271 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.889937 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904162 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421383 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209095 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372295 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844495271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241963473 Ry :2S 001: 2S -59.165457696 Ry :2PP001: 2P* -50.867757819 Ry :2P 001: 2P -49.950327350 Ry :3S 001: 3S -5.834144122 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.940 0.000 0.000 -584.940 :1S 002: 1S -860.074066145 Ry :2S 002: 2S -108.206289356 Ry :2PP002: 2P* -96.562869061 Ry :2P 002: 2P -93.875581444 Ry :3S 002: 3S -12.963109220 Ry :3PP002: 3P* -9.052065867 Ry :3P 002: 3P -8.683014096 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545709876 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.779 0.000 0.000 -762.779 :1S 004: 1S -2844.676037729 Ry :2S 004: 2S -451.660205767 Ry :2PP004: 2P* -425.874514106 Ry :2P 004: 2P -395.509161198 Ry :3S 004: 3S -95.665002579 Ry :3PP004: 3P* -84.799045927 Ry :3P 004: 3P -78.880557214 Ry :3DD004: 3D* -59.858727780 Ry :3D 004: 3D -58.592568041 Ry :4S 004: 4S -18.370860981 Ry :4PP004: 4P* -14.374050849 Ry :4P 004: 4P -13.116287295 Ry :4DD004: 4D* -6.567867343 Ry :4D 004: 4D -6.349751931 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843646 0.000000 14883.130776 14888.974423 :RTO002: 2 39.260889 0.000000 34991.571810 35030.832699 :RTO003: 3 15.200801 0.000000 304.050007 319.250808 :RTO004: 4 321.196301 0.000000 350518.810936 350840.007237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236719 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468447 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000367 :DIS : CHARGE DISTANCE ( 0.0004619 for atom 1 spin 1) 0.0001841 :BIG check (qbig,qrms,qtot) 0.154D-03 0.181D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10949 DISTAN 0.482D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.292D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.490D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.275D+01 :INFO : Block 5 0.273D+01 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 9.5722 Expected 0.9932 Next 0.0914 All 10.5155 :INFO : Bounds 0.456D-01 0.200D+00 0.109D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.532 RED 9.572 PRED 0.993 NEXT 0.091 :INFO : DMIXM and Projections 0.456D-01 0.914D-01 :DIRP : |BROYD|= 0.387D-04 |PRATT|= 0.109D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.425D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444587 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.213 0.000 0.000 155.213 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.368 0.000 0.000 121.368 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.213 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.368 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.213000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.368000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE650:650. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86443 *10**21 V / m**2 V20 TOT/SRF= 0.74862 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43221 0.00000 0.00000 -0.43221 0.00000 0.00000 0.00000 -0.43221 0.00000 0.00000 -0.43221 0.00000 0.00000 0.00000 0.86443 0.00000 0.00000 0.86443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94398 *10**21 V / m**2 V20 TOT/SRF= -1.68353 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97199 0.00000 0.00000 0.97199 0.00000 0.00000 0.00000 0.97199 0.00000 0.00000 0.97199 0.00000 0.00000 0.00000 -1.94398 0.00000 0.00000 -1.94398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07899 *10**21 V / m**2 V20 TOT/SRF= 0.93443 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07899 0.00000 0.00000 1.07899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.38121 *10**21 V / m**2 V20 TOT/SRF= 2.92821 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69060 0.00000 0.00000 -1.69060 0.00000 0.00000 0.00000 -1.69060 0.00000 0.00000 -1.69060 0.00000 0.00000 0.00000 3.38121 0.00000 0.00000 3.38121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.106 0.000 0.000 740.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.098 0.000 0.000 884.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991159E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653738E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216136E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216136E-02 :DEN : DENSITY INTEGRALS = -19163.383628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04904 -0.28848 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452516 -3.3452516 -3.3411476 -3.3411476 -3.3354824 :EIG00006: -3.3346106 -1.9699165 -1.9696744 -1.9690933 -1.9690933 :EIG00011: -1.9690364 -1.9690364 -1.9689291 -1.9689092 -1.9680553 :EIG00016: -1.9680099 -1.7317631 -1.7150909 -0.7946666 -0.6966007 :EIG00021: -0.5455810 -0.5455810 -0.5190512 -0.5105172 -0.5105172 :EIG00026: -0.4259866 -0.2543196 -0.1731265 0.2467299 0.2829831 :EIG00031: 0.2857252 0.3035794 0.3035794 0.3385593 0.3385593 :EIG00036: 0.3438711 0.3944329 0.4135566 0.4135566 0.4139320 :EIG00041: 0.4139320 0.4917997 0.5299149 0.5304480 0.5573056 :EIG00046: 0.5573056 0.5722892 0.6798159 0.7547003 0.7547003 :EIG00051: 0.7580564 0.7831194 0.8341945 0.8354437 0.8365095 :EIG00056: 0.8477050 0.8477050 0.8567476 0.8567476 0.8585289 :EIG00061: 0.8619980 0.8664989 0.8664989 0.8738421 0.8823544 :EIG00066: 0.8823544 0.8997729 0.9360198 0.9628915 0.9929339 :EIG00071: 1.0102523 1.0599494 1.0797260 1.0869691 1.0869691 :EIG00076: 1.1075688 1.1075688 1.1827954 1.2506631 1.2506631 :EIG00081: 1.2673656 1.3575437 1.4377952 1.4616538 1.4616538 :EIG00086: 1.5270203 1.5308828 1.5705374 1.5767395 1.5767395 :EIG00091: 1.6784632 1.6784632 1.6930667 1.7608875 1.8689544 :EIG00096: 1.9086304 1.9086304 1.9480288 1.9673858 1.9673858 :EIG00101: 1.9685508 1.9909433 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370248 0.421630 2.00000000 :BAN00039: 39 0.378750 0.441184 2.00000000 :BAN00040: 40 0.401078 0.443017 2.00000000 :BAN00041: 41 0.413577 0.460183 2.00000000 :BAN00042: 42 0.442272 0.496234 2.00000000 :BAN00043: 43 0.452377 0.529917 2.00000000 :BAN00044: 44 0.460526 0.547794 1.98178329 :BAN00045: 45 0.496275 0.558806 1.93252051 :BAN00046: 46 0.498225 0.558806 1.90573815 :BAN00047: 47 0.516079 0.658420 0.09576101 :BAN00048: 48 0.519573 0.681880 0.08419704 :BAN00049: 49 0.595297 0.754700 0.00000000 :BAN00050: 50 0.595755 0.754700 0.00000000 :BAN00051: 51 0.744158 0.835044 0.00000000 :BAN00052: 52 0.783119 0.836261 0.00000000 :BAN00053: 53 0.821912 0.841655 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1990 0.0260 2.1175 4.3042 0.0000 1.3106 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1271 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.890381 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904223 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209099 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499084 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372262 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844476421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241966520 Ry :2S 001: 2S -59.165459672 Ry :2PP001: 2P* -50.867759944 Ry :2P 001: 2P -49.950329461 Ry :3S 001: 3S -5.834144844 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.908 0.000 0.000 -584.908 :1S 002: 1S -860.074063114 Ry :2S 002: 2S -108.206286707 Ry :2PP002: 2P* -96.562866334 Ry :2P 002: 2P -93.875578728 Ry :3S 002: 3S -12.963107729 Ry :3PP002: 3P* -9.052064389 Ry :3P 002: 3P -8.683012640 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545708186 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.735 0.000 0.000 -762.735 :1S 004: 1S -2844.676039454 Ry :2S 004: 2S -451.660207239 Ry :2PP004: 2P* -425.874515633 Ry :2P 004: 2P -395.509162706 Ry :3S 004: 3S -95.665003592 Ry :3PP004: 3P* -84.799046962 Ry :3P 004: 3P -78.880558228 Ry :3DD004: 3D* -59.858728854 Ry :3D 004: 3D -58.592569107 Ry :4S 004: 4S -18.370861586 Ry :4PP004: 4P* -14.374051444 Ry :4P 004: 4P -13.116287873 Ry :4DD004: 4D* -6.567867891 Ry :4D 004: 4D -6.349752474 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843648 0.000000 14883.130947 14888.974596 :RTO002: 2 39.260877 0.000000 34991.571852 35030.832728 :RTO003: 3 15.200797 0.000000 304.050006 319.250802 :RTO004: 4 321.196324 0.000000 350518.811261 350840.007585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213807 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000376 :DIS : CHARGE DISTANCE ( 0.0004589 for atom 1 spin 1) 0.0001824 :BIG check (qbig,qrms,qtot) 0.153D-03 0.179D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10947 DISTAN 0.476D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.494D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.269D+01 :INFO : Block 5 0.271D+01 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.9876 Expected 0.0914 Next 0.0824 All 0.9887 :INFO : Bounds 0.461D-01 0.200D+00 0.121D+01 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 4.392 RED 0.988 PRED 0.091 NEXT 0.082 :INFO : DMIXM and Projections 0.461D-01 0.824D-01 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.105D-03 ANGLE= 137.9 DEGREES :DIRB : |BROYD|= 0.473D-03 |PRATT|= 0.424D-03 ANGLE= 137.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234312 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.198 0.000 0.000 155.198 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.363 0.000 0.000 121.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.198 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.198000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.363000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE651:651. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86495 *10**21 V / m**2 V20 TOT/SRF= 0.74907 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43247 0.00000 0.00000 -0.43247 0.00000 0.00000 0.00000 -0.43247 0.00000 0.00000 -0.43247 0.00000 0.00000 0.00000 0.86495 0.00000 0.00000 0.86495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94564 *10**21 V / m**2 V20 TOT/SRF= -1.68498 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97282 0.00000 0.00000 0.97282 0.00000 0.00000 0.00000 0.97282 0.00000 0.00000 0.97282 0.00000 0.00000 0.00000 -1.94564 0.00000 0.00000 -1.94564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07900 *10**21 V / m**2 V20 TOT/SRF= 0.93444 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 1.07900 0.00000 0.00000 1.07900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.38090 *10**21 V / m**2 V20 TOT/SRF= 2.92795 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69045 0.00000 0.00000 -1.69045 0.00000 0.00000 0.00000 -1.69045 0.00000 0.00000 -1.69045 0.00000 0.00000 0.00000 3.38090 0.00000 0.00000 3.38090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.274 0.000 0.000 740.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.277 0.000 0.000 884.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653777E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653777E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :DEN : DENSITY INTEGRALS = -19163.383762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04904 -0.28848 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452463 -3.3452463 -3.3411423 -3.3411423 -3.3354828 :EIG00006: -3.3346109 -1.9699228 -1.9696807 -1.9690985 -1.9690985 :EIG00011: -1.9690416 -1.9690416 -1.9689353 -1.9689154 -1.9680602 :EIG00016: -1.9680148 -1.7317624 -1.7150900 -0.7946682 -0.6966036 :EIG00021: -0.5455807 -0.5455807 -0.5190504 -0.5105168 -0.5105168 :EIG00026: -0.4259870 -0.2543198 -0.1731274 0.2467298 0.2829848 :EIG00031: 0.2857231 0.3035776 0.3035776 0.3385592 0.3385592 :EIG00036: 0.3438732 0.3944381 0.4135546 0.4135546 0.4139320 :EIG00041: 0.4139320 0.4917984 0.5299204 0.5304475 0.5573070 :EIG00046: 0.5573070 0.5722949 0.6798166 0.7547002 0.7547002 :EIG00051: 0.7580563 0.7831191 0.8341955 0.8354460 0.8365095 :EIG00056: 0.8477061 0.8477061 0.8567490 0.8567490 0.8585303 :EIG00061: 0.8619996 0.8665005 0.8665005 0.8738436 0.8823556 :EIG00066: 0.8823556 0.8997733 0.9360205 0.9628919 0.9929328 :EIG00071: 1.0102525 1.0599494 1.0797258 1.0869699 1.0869699 :EIG00076: 1.1075686 1.1075686 1.1827954 1.2506629 1.2506629 :EIG00081: 1.2673639 1.3575446 1.4377960 1.4616550 1.4616550 :EIG00086: 1.5270209 1.5308835 1.5705365 1.5767406 1.5767406 :EIG00091: 1.6784630 1.6784630 1.6930680 1.7608869 1.8689540 :EIG00096: 1.9086306 1.9086306 1.9480278 1.9673859 1.9673859 :EIG00101: 1.9685509 1.9909444 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370250 0.421628 2.00000000 :BAN00039: 39 0.378751 0.441185 2.00000000 :BAN00040: 40 0.401076 0.443019 2.00000000 :BAN00041: 41 0.413575 0.460187 2.00000000 :BAN00042: 42 0.442274 0.496233 2.00000000 :BAN00043: 43 0.452378 0.529923 2.00000000 :BAN00044: 44 0.460527 0.547793 1.98178716 :BAN00045: 45 0.496279 0.558807 1.93251832 :BAN00046: 46 0.498227 0.558807 1.90574288 :BAN00047: 47 0.516082 0.658421 0.09575847 :BAN00048: 48 0.519575 0.681881 0.08419318 :BAN00049: 49 0.595301 0.754700 0.00000000 :BAN00050: 50 0.595758 0.754700 0.00000000 :BAN00051: 51 0.744158 0.835045 0.00000000 :BAN00052: 52 0.783119 0.836262 0.00000000 :BAN00053: 53 0.821913 0.841656 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1990 0.0260 2.1175 4.3042 0.0000 1.3106 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1271 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.888757 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904018 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421391 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209083 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499081 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372372 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844538105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241953976 Ry :2S 001: 2S -59.165451242 Ry :2PP001: 2P* -50.867750944 Ry :2P 001: 2P -49.950320513 Ry :3S 001: 3S -5.834141331 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.025 0.000 0.000 -585.025 :1S 002: 1S -860.074074977 Ry :2S 002: 2S -108.206297060 Ry :2PP002: 2P* -96.562876989 Ry :2P 002: 2P -93.875589344 Ry :3S 002: 3S -12.963113611 Ry :3PP002: 3P* -9.052070224 Ry :3P 002: 3P -8.683018389 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545714933 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.898 0.000 0.000 -762.898 :1S 004: 1S -2844.676032963 Ry :2S 004: 2S -451.660201709 Ry :2PP004: 2P* -425.874509896 Ry :2P 004: 2P -395.509157042 Ry :3S 004: 3S -95.664999812 Ry :3PP004: 3P* -84.799043097 Ry :3P 004: 3P -78.880554448 Ry :3DD004: 3D* -59.858724843 Ry :3D 004: 3D -58.592565127 Ry :4S 004: 4S -18.370859384 Ry :4PP004: 4P* -14.374049283 Ry :4P 004: 4P -13.116285779 Ry :4DD004: 4D* -6.567865914 Ry :4D 004: 4D -6.349750518 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843638 0.000000 14883.130312 14888.973950 :RTO002: 2 39.260925 0.000000 34991.571703 35030.832628 :RTO003: 3 15.200813 0.000000 304.050012 319.250824 :RTO004: 4 321.196237 0.000000 350518.810061 350840.006298 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213908 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000319 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0004746 for atom 1 spin 1) 0.0001910 :BIG check (qbig,qrms,qtot) 0.158D-03 0.186D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10953 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.498D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.259D+01 :INFO : Block 5 0.272D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 1.0547 Expected 0.0824 Next 0.0785 All 1.0512 :INFO : Bounds 0.439D-01 0.200D+00 0.127D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 1.055 PRED 0.082 NEXT 0.078 :INFO : DMIXM and Projections 0.439D-01 0.785D-01 :DIRP : |BROYD|= 0.170D-04 |PRATT|= 0.103D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.257D-04 |PRATT|= 0.423D-03 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.249 0.000 0.000 155.249 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.379 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.249 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.249000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.379000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE652:652. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86479 *10**21 V / m**2 V20 TOT/SRF= 0.74893 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43239 0.00000 0.00000 -0.43239 0.00000 0.00000 0.00000 -0.43239 0.00000 0.00000 -0.43239 0.00000 0.00000 0.00000 0.86479 0.00000 0.00000 0.86479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94583 *10**21 V / m**2 V20 TOT/SRF= -1.68514 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97291 0.00000 0.00000 0.97291 0.00000 0.00000 0.00000 0.97291 0.00000 0.00000 0.97291 0.00000 0.00000 0.00000 -1.94583 0.00000 0.00000 -1.94583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07900 *10**21 V / m**2 V20 TOT/SRF= 0.93444 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 1.07900 0.00000 0.00000 1.07900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.38087 *10**21 V / m**2 V20 TOT/SRF= 2.92792 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69044 0.00000 0.00000 -1.69044 0.00000 0.00000 0.00000 -1.69044 0.00000 0.00000 -1.69044 0.00000 0.00000 0.00000 3.38087 0.00000 0.00000 3.38087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.272 0.000 0.000 740.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.293 0.000 0.000 884.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590379E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :DEN : DENSITY INTEGRALS = -19163.383741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28847 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04904 -0.28847 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452461 -3.3452461 -3.3411421 -3.3411421 -3.3354829 :EIG00006: -3.3346110 -1.9699223 -1.9696802 -1.9690979 -1.9690979 :EIG00011: -1.9690410 -1.9690410 -1.9689348 -1.9689149 -1.9680596 :EIG00016: -1.9680141 -1.7317628 -1.7150904 -0.7946680 -0.6966032 :EIG00021: -0.5455810 -0.5455810 -0.5190507 -0.5105171 -0.5105171 :EIG00026: -0.4259871 -0.2543195 -0.1731271 0.2467300 0.2829850 :EIG00031: 0.2857233 0.3035778 0.3035778 0.3385593 0.3385593 :EIG00036: 0.3438735 0.3944384 0.4135549 0.4135549 0.4139321 :EIG00041: 0.4139321 0.4917983 0.5299207 0.5304475 0.5573071 :EIG00046: 0.5573071 0.5722952 0.6798168 0.7547003 0.7547003 :EIG00051: 0.7580560 0.7831187 0.8341950 0.8354462 0.8365095 :EIG00056: 0.8477056 0.8477056 0.8567486 0.8567486 0.8585297 :EIG00061: 0.8619993 0.8665000 0.8665000 0.8738432 0.8823550 :EIG00066: 0.8823550 0.8997731 0.9360201 0.9628917 0.9929325 :EIG00071: 1.0102522 1.0599493 1.0797258 1.0869700 1.0869700 :EIG00076: 1.1075685 1.1075685 1.1827955 1.2506630 1.2506630 :EIG00081: 1.2673638 1.3575447 1.4377963 1.4616550 1.4616550 :EIG00086: 1.5270211 1.5308835 1.5705366 1.5767406 1.5767406 :EIG00091: 1.6784630 1.6784630 1.6930683 1.7608868 1.8689540 :EIG00096: 1.9086306 1.9086306 1.9480276 1.9673860 1.9673860 :EIG00101: 1.9685508 1.9909444 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370250 0.421628 2.00000000 :BAN00039: 39 0.378751 0.441185 2.00000000 :BAN00040: 40 0.401076 0.443019 2.00000000 :BAN00041: 41 0.413575 0.460187 2.00000000 :BAN00042: 42 0.442274 0.496233 2.00000000 :BAN00043: 43 0.452378 0.529923 2.00000000 :BAN00044: 44 0.460528 0.547793 1.98178735 :BAN00045: 45 0.496279 0.558807 1.93251822 :BAN00046: 46 0.498227 0.558807 1.90574308 :BAN00047: 47 0.516083 0.658421 0.09575844 :BAN00048: 48 0.519575 0.681881 0.08419291 :BAN00049: 49 0.595301 0.754700 0.00000000 :BAN00050: 50 0.595758 0.754700 0.00000000 :BAN00051: 51 0.744158 0.835045 0.00000000 :BAN00052: 52 0.783119 0.836262 0.00000000 :BAN00053: 53 0.821912 0.841656 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1990 0.0260 2.1175 4.3042 0.0000 1.3106 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1271 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.888659 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.903988 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209084 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499082 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372377 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844520913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241954063 Ry :2S 001: 2S -59.165451322 Ry :2PP001: 2P* -50.867751027 Ry :2P 001: 2P -49.950320596 Ry :3S 001: 3S -5.834141215 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.024 0.000 0.000 -585.024 :1S 002: 1S -860.074074033 Ry :2S 002: 2S -108.206296251 Ry :2PP002: 2P* -96.562876158 Ry :2P 002: 2P -93.875588516 Ry :3S 002: 3S -12.963113021 Ry :3PP002: 3P* -9.052069636 Ry :3P 002: 3P -8.683017805 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545713736 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.912 0.000 0.000 -762.912 :1S 004: 1S -2844.676033664 Ry :2S 004: 2S -451.660202448 Ry :2PP004: 2P* -425.874510627 Ry :2P 004: 2P -395.509157776 Ry :3S 004: 3S -95.665000601 Ry :3PP004: 3P* -84.799043884 Ry :3P 004: 3P -78.880555235 Ry :3DD004: 3D* -59.858725626 Ry :3D 004: 3D -58.592565911 Ry :4S 004: 4S -18.370860097 Ry :4PP004: 4P* -14.374049989 Ry :4P 004: 4P -13.116286476 Ry :4DD004: 4D* -6.567866587 Ry :4D 004: 4D -6.349751188 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843637 0.000000 14883.130211 14888.973848 :RTO002: 2 39.260917 0.000000 34991.571624 35030.832541 :RTO003: 3 15.200809 0.000000 304.050011 319.250820 :RTO004: 4 321.196264 0.000000 350518.809859 350840.006122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213890 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004748 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000295 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000356 :DIS : CHARGE DISTANCE ( 0.0004748 for atom 1 spin 1) 0.0001905 :BIG check (qbig,qrms,qtot) 0.158D-03 0.186D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10955 DISTAN 0.505D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.271D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 1.0014 Expected 0.0785 Next 0.0711 All 0.9996 :INFO : Bounds 0.439D-01 0.200D+00 0.141D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 4.146 RED 1.001 PRED 0.078 NEXT 0.071 :INFO : DMIXM and Projections 0.439D-01 0.711D-01 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.100D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.422D-03 ANGLE= 73.7 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444583 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.248 0.000 0.000 155.248 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.381 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.248 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.248000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.381000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE653:653. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86593 *10**21 V / m**2 V20 TOT/SRF= 0.74992 -0.03411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43297 0.00000 0.00000 -0.43297 0.00000 0.00000 0.00000 -0.43297 0.00000 0.00000 -0.43297 0.00000 0.00000 0.00000 0.86593 0.00000 0.00000 0.86593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94433 *10**21 V / m**2 V20 TOT/SRF= -1.68384 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97217 0.00000 0.00000 0.97217 0.00000 0.00000 0.00000 0.97217 0.00000 0.00000 0.97217 0.00000 0.00000 0.00000 -1.94433 0.00000 0.00000 -1.94433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07902 *10**21 V / m**2 V20 TOT/SRF= 0.93446 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 1.07902 0.00000 0.00000 1.07902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89536E-01 :EFG004: EFG = 3.38114 *10**21 V / m**2 V20 TOT/SRF= 2.92816 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69057 0.00000 0.00000 -1.69057 0.00000 0.00000 0.00000 -1.69057 0.00000 0.00000 -1.69057 0.00000 0.00000 0.00000 3.38114 0.00000 0.00000 3.38114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.276 0.000 0.000 740.276 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.175 0.000 0.000 884.175 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990803E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590379E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653754E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216133E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216133E-02 :DEN : DENSITY INTEGRALS = -19163.383842 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04904 -0.28848 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452483 -3.3452483 -3.3411443 -3.3411443 -3.3354825 :EIG00006: -3.3346107 -1.9699249 -1.9696827 -1.9691011 -1.9691011 :EIG00011: -1.9690442 -1.9690442 -1.9689374 -1.9689175 -1.9680630 :EIG00016: -1.9680175 -1.7317604 -1.7150879 -0.7946690 -0.6966052 :EIG00021: -0.5455788 -0.5455788 -0.5190492 -0.5105148 -0.5105148 :EIG00026: -0.4259866 -0.2543213 -0.1731285 0.2467286 0.2829830 :EIG00031: 0.2857223 0.3035768 0.3035768 0.3385585 0.3385585 :EIG00036: 0.3438712 0.3944353 0.4135534 0.4135534 0.4139310 :EIG00041: 0.4139310 0.4917989 0.5299179 0.5304477 0.5573060 :EIG00046: 0.5573060 0.5722924 0.6798156 0.7547000 0.7547000 :EIG00051: 0.7580576 0.7831210 0.8341981 0.8354446 0.8365093 :EIG00056: 0.8477091 0.8477091 0.8567514 0.8567514 0.8585330 :EIG00061: 0.8620013 0.8665030 0.8665030 0.8738458 0.8823586 :EIG00066: 0.8823586 0.8997748 0.9360227 0.9628929 0.9929346 :EIG00071: 1.0102542 1.0599495 1.0797253 1.0869694 1.0869694 :EIG00076: 1.1075691 1.1075691 1.1827952 1.2506626 1.2506626 :EIG00081: 1.2673647 1.3575440 1.4377948 1.4616546 1.4616546 :EIG00086: 1.5270202 1.5308837 1.5705363 1.5767401 1.5767401 :EIG00091: 1.6784628 1.6784628 1.6930664 1.7608876 1.8689539 :EIG00096: 1.9086306 1.9086306 1.9480291 1.9673854 1.9673854 :EIG00101: 1.9685511 1.9909443 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370248 0.421627 2.00000000 :BAN00039: 39 0.378750 0.441185 2.00000000 :BAN00040: 40 0.401074 0.443018 2.00000000 :BAN00041: 41 0.413573 0.460185 2.00000000 :BAN00042: 42 0.442272 0.496233 2.00000000 :BAN00043: 43 0.452376 0.529920 2.00000000 :BAN00044: 44 0.460526 0.547793 1.98178560 :BAN00045: 45 0.496277 0.558806 1.93251944 :BAN00046: 46 0.498226 0.558806 1.90574132 :BAN00047: 47 0.516081 0.658421 0.09575880 :BAN00048: 48 0.519574 0.681880 0.08419483 :BAN00049: 49 0.595299 0.754700 0.00000000 :BAN00050: 50 0.595756 0.754700 0.00000000 :BAN00051: 51 0.744158 0.835048 0.00000000 :BAN00052: 52 0.783121 0.836265 0.00000000 :BAN00053: 53 0.821915 0.841659 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1990 0.0260 2.1175 4.3042 0.0000 1.3106 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1271 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.889365 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904199 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209076 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499073 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372344 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844627181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241955001 Ry :2S 001: 2S -59.165451883 Ry :2PP001: 2P* -50.867751630 Ry :2P 001: 2P -49.950321194 Ry :3S 001: 3S -5.834142598 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.021 0.000 0.000 -585.021 :1S 002: 1S -860.074078814 Ry :2S 002: 2S -108.206300318 Ry :2PP002: 2P* -96.562880337 Ry :2P 002: 2P -93.875592678 Ry :3S 002: 3S -12.963116123 Ry :3PP002: 3P* -9.052072732 Ry :3P 002: 3P -8.683020884 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545720124 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.806 0.000 0.000 -762.806 :1S 004: 1S -2844.676030087 Ry :2S 004: 2S -451.660198511 Ry :2PP004: 2P* -425.874506765 Ry :2P 004: 2P -395.509153887 Ry :3S 004: 3S -95.664996103 Ry :3PP004: 3P* -84.799039410 Ry :3P 004: 3P -78.880550744 Ry :3DD004: 3D* -59.858721195 Ry :3D 004: 3D -58.592561472 Ry :4S 004: 4S -18.370855840 Ry :4PP004: 4P* -14.374045775 Ry :4P 004: 4P -13.116282312 Ry :4DD004: 4D* -6.567862551 Ry :4D 004: 4D -6.349747171 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843645 0.000000 14883.130960 14888.974605 :RTO002: 2 39.260962 0.000000 34991.572187 35030.833149 :RTO003: 3 15.200828 0.000000 304.050013 319.250841 :RTO004: 4 321.196104 0.000000 350518.811359 350840.007463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213989 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000426 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000275 :DIS : CHARGE DISTANCE ( 0.0004703 for atom 1 spin 1) 0.0001919 :BIG check (qbig,qrms,qtot) 0.157D-03 0.186D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10943 DISTAN 0.489D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.301D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.242D+01 :INFO : Block 5 0.272D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9809 Expected 0.0711 Next 0.0626 All 0.9930 :INFO : Bounds 0.442D-01 0.200D+00 0.160D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.044 RED 0.981 PRED 0.071 NEXT 0.063 :INFO : DMIXM and Projections 0.442D-01 0.626D-01 :DIRP : |BROYD|= 0.850D-04 |PRATT|= 0.951D-04 ANGLE= 43.0 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.422D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234266 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.255 0.000 0.000 155.255 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.369 0.000 0.000 121.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.255 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.255000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.369000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE654:654. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86658 *10**21 V / m**2 V20 TOT/SRF= 0.75048 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43329 0.00000 0.00000 -0.43329 0.00000 0.00000 0.00000 -0.43329 0.00000 0.00000 -0.43329 0.00000 0.00000 0.00000 0.86658 0.00000 0.00000 0.86658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94363 *10**21 V / m**2 V20 TOT/SRF= -1.68323 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 -1.94363 0.00000 0.00000 -1.94363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07905 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07905 0.00000 0.00000 1.07905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89537E-01 :EFG004: EFG = 3.38135 *10**21 V / m**2 V20 TOT/SRF= 2.92834 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69068 0.00000 0.00000 -1.69068 0.00000 0.00000 0.00000 -1.69068 0.00000 0.00000 -1.69068 0.00000 0.00000 0.00000 3.38135 0.00000 0.00000 3.38135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.323 0.000 0.000 740.323 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.173 0.000 0.000 884.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590260E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653758E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653758E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216143E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216143E-02 :DEN : DENSITY INTEGRALS = -19163.383758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19777 -0.83430 v5,v5c,v5x -1.04905 -0.28848 -0.76056 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452504 -3.3452504 -3.3411464 -3.3411464 -3.3354837 :EIG00006: -3.3346118 -1.9699258 -1.9696836 -1.9691022 -1.9691022 :EIG00011: -1.9690453 -1.9690453 -1.9689383 -1.9689184 -1.9680641 :EIG00016: -1.9680186 -1.7317599 -1.7150874 -0.7946685 -0.6966045 :EIG00021: -0.5455782 -0.5455782 -0.5190490 -0.5105141 -0.5105141 :EIG00026: -0.4259863 -0.2543222 -0.1731290 0.2467287 0.2829820 :EIG00031: 0.2857231 0.3035774 0.3035774 0.3385578 0.3385578 :EIG00036: 0.3438701 0.3944330 0.4135538 0.4135538 0.4139301 :EIG00041: 0.4139301 0.4917984 0.5299157 0.5304473 0.5573047 :EIG00046: 0.5573047 0.5722904 0.6798154 0.7546996 0.7546996 :EIG00051: 0.7580580 0.7831217 0.8341987 0.8354433 0.8365090 :EIG00056: 0.8477098 0.8477098 0.8567518 0.8567518 0.8585336 :EIG00061: 0.8620014 0.8665034 0.8665034 0.8738462 0.8823593 :EIG00066: 0.8823593 0.8997754 0.9360230 0.9628933 0.9929352 :EIG00071: 1.0102550 1.0599493 1.0797255 1.0869691 1.0869691 :EIG00076: 1.1075693 1.1075693 1.1827952 1.2506626 1.2506626 :EIG00081: 1.2673652 1.3575435 1.4377943 1.4616544 1.4616544 :EIG00086: 1.5270195 1.5308839 1.5705361 1.5767397 1.5767397 :EIG00091: 1.6784631 1.6784631 1.6930651 1.7608879 1.8689536 :EIG00096: 1.9086305 1.9086305 1.9480299 1.9673853 1.9673853 :EIG00101: 1.9685512 1.9909441 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370247 0.421627 2.00000000 :BAN00039: 39 0.378748 0.441183 2.00000000 :BAN00040: 40 0.401075 0.443017 2.00000000 :BAN00041: 41 0.413574 0.460183 2.00000000 :BAN00042: 42 0.442271 0.496233 2.00000000 :BAN00043: 43 0.452376 0.529918 2.00000000 :BAN00044: 44 0.460525 0.547793 1.98178431 :BAN00045: 45 0.496275 0.558805 1.93252099 :BAN00046: 46 0.498224 0.558805 1.90574010 :BAN00047: 47 0.516079 0.658420 0.09575928 :BAN00048: 48 0.519573 0.681879 0.08419532 :BAN00049: 49 0.595297 0.754700 0.00000000 :BAN00050: 50 0.595755 0.754700 0.00000000 :BAN00051: 51 0.744157 0.835048 0.00000000 :BAN00052: 52 0.783122 0.836266 0.00000000 :BAN00053: 53 0.821915 0.841660 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04182 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1990 0.0260 2.1175 4.3042 0.0000 1.3106 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1271 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.889539 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904208 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421398 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209072 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372395 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844681517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241955007 Ry :2S 001: 2S -59.165452595 Ry :2PP001: 2P* -50.867752247 Ry :2P 001: 2P -49.950321819 Ry :3S 001: 3S -5.834144337 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.051 0.000 0.000 -585.051 :1S 002: 1S -860.074081085 Ry :2S 002: 2S -108.206302202 Ry :2PP002: 2P* -96.562882293 Ry :2P 002: 2P -93.875594623 Ry :3S 002: 3S -12.963117163 Ry :3PP002: 3P* -9.052073770 Ry :3P 002: 3P -8.683021909 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545719310 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.803 0.000 0.000 -762.803 :1S 004: 1S -2844.676030049 Ry :2S 004: 2S -451.660198346 Ry :2PP004: 2P* -425.874506627 Ry :2P 004: 2P -395.509153739 Ry :3S 004: 3S -95.664995683 Ry :3PP004: 3P* -84.799039001 Ry :3P 004: 3P -78.880550324 Ry :3DD004: 3D* -59.858720809 Ry :3D 004: 3D -58.592561081 Ry :4S 004: 4S -18.370855259 Ry :4PP004: 4P* -14.374045196 Ry :4P 004: 4P -13.116281732 Ry :4DD004: 4D* -6.567861978 Ry :4D 004: 4D -6.349746597 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843654 0.000000 14883.131259 14888.974913 :RTO002: 2 39.260978 0.000000 34991.572497 35030.833475 :RTO003: 3 15.200827 0.000000 304.050013 319.250840 :RTO004: 4 321.196089 0.000000 350518.811999 350840.008087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213977 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234266 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0004602 for atom 1 spin 1) 0.0001886 :BIG check (qbig,qrms,qtot) 0.153D-03 0.182D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10935 DISTAN 0.474D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.274D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9755 Expected 0.0626 Next 0.0297 All 0.9813 :INFO : Bounds 0.451D-01 0.200D+00 0.337D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 0.976 PRED 0.063 NEXT 0.030 :INFO : DMIXM and Projections 0.451D-01 0.297D-01 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.918D-04 ANGLE= 41.1 DEGREES :DIRB : |BROYD|= 0.969D-03 |PRATT|= 0.421D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.272 0.000 0.000 155.272 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.370 0.000 0.000 121.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.272 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.370000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE655:655. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86903 *10**21 V / m**2 V20 TOT/SRF= 0.75261 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43452 0.00000 0.00000 -0.43452 0.00000 0.00000 0.00000 -0.43452 0.00000 0.00000 -0.43452 0.00000 0.00000 0.00000 0.86903 0.00000 0.00000 0.86903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94049 *10**21 V / m**2 V20 TOT/SRF= -1.68052 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97025 0.00000 0.00000 0.97025 0.00000 0.00000 0.00000 0.97025 0.00000 0.00000 0.97025 0.00000 0.00000 0.00000 -1.94049 0.00000 0.00000 -1.94049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 1.07921 0.00000 0.00000 1.07921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89538E-01 :EFG004: EFG = 3.38246 *10**21 V / m**2 V20 TOT/SRF= 2.92929 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69123 0.00000 0.00000 -1.69123 0.00000 0.00000 0.00000 -1.69123 0.00000 0.00000 -1.69123 0.00000 0.00000 0.00000 3.38246 0.00000 0.00000 3.38246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.571 0.000 0.000 740.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.252 0.000 0.000 884.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589508E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589508E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653804E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :DEN : DENSITY INTEGRALS = -19163.383176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04906 -0.28850 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452609 -3.3452609 -3.3411568 -3.3411568 -3.3354887 :EIG00006: -3.3346169 -1.9699272 -1.9696850 -1.9691042 -1.9691042 :EIG00011: -1.9690473 -1.9690473 -1.9689399 -1.9689200 -1.9680661 :EIG00016: -1.9680207 -1.7317597 -1.7150874 -0.7946646 -0.6965986 :EIG00021: -0.5455769 -0.5455769 -0.5190500 -0.5105130 -0.5105130 :EIG00026: -0.4259856 -0.2543256 -0.1731302 0.2467299 0.2829782 :EIG00031: 0.2857284 0.3035816 0.3035816 0.3385548 0.3385548 :EIG00036: 0.3438651 0.3944220 0.4135577 0.4135577 0.4139266 :EIG00041: 0.4139266 0.4917962 0.5299040 0.5304460 0.5572985 :EIG00046: 0.5572985 0.5722801 0.6798153 0.7546982 0.7546982 :EIG00051: 0.7580594 0.7831237 0.8341986 0.8354368 0.8365078 :EIG00056: 0.8477101 0.8477101 0.8567510 0.8567510 0.8585336 :EIG00061: 0.8619998 0.8665023 0.8665023 0.8738453 0.8823594 :EIG00066: 0.8823594 0.8997775 0.9360223 0.9628940 0.9929369 :EIG00071: 1.0102568 1.0599483 1.0797266 1.0869676 1.0869676 :EIG00076: 1.1075693 1.1075693 1.1827955 1.2506628 1.2506628 :EIG00081: 1.2673678 1.3575414 1.4377929 1.4616536 1.4616536 :EIG00086: 1.5270165 1.5308845 1.5705353 1.5767375 1.5767375 :EIG00091: 1.6784649 1.6784649 1.6930591 1.7608893 1.8689524 :EIG00096: 1.9086298 1.9086298 1.9480332 1.9673851 1.9673851 :EIG00101: 1.9685514 1.9909428 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370244 0.421631 2.00000000 :BAN00039: 39 0.378743 0.441178 2.00000000 :BAN00040: 40 0.401079 0.443010 2.00000000 :BAN00041: 41 0.413578 0.460174 2.00000000 :BAN00042: 42 0.442264 0.496230 2.00000000 :BAN00043: 43 0.452374 0.529907 2.00000000 :BAN00044: 44 0.460523 0.547792 1.98177692 :BAN00045: 45 0.496265 0.558799 1.93252860 :BAN00046: 46 0.498217 0.558799 1.90573228 :BAN00047: 47 0.516072 0.658418 0.09576324 :BAN00048: 48 0.519566 0.681878 0.08419896 :BAN00049: 49 0.595290 0.754698 0.00000000 :BAN00050: 50 0.595747 0.754698 0.00000000 :BAN00051: 51 0.744156 0.835048 0.00000000 :BAN00052: 52 0.783124 0.836266 0.00000000 :BAN00053: 53 0.821916 0.841659 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1991 0.0260 2.1175 4.3042 0.0000 1.3106 1.2894 1.1581 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1272 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.890795 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904116 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209050 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499073 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372709 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844876440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241953938 Ry :2S 001: 2S -59.165455951 Ry :2PP001: 2P* -50.867755021 Ry :2P 001: 2P -49.950324642 Ry :3S 001: 3S -5.834153070 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.206 0.000 0.000 -585.206 :1S 002: 1S -860.074087578 Ry :2S 002: 2S -108.206307322 Ry :2PP002: 2P* -96.562887680 Ry :2P 002: 2P -93.875599971 Ry :3S 002: 3S -12.963119000 Ry :3PP002: 3P* -9.052075615 Ry :3P 002: 3P -8.683023706 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545708426 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.871 0.000 0.000 -762.871 :1S 004: 1S -2844.676034654 Ry :2S 004: 2S -451.660202366 Ry :2PP004: 2P* -425.874510774 Ry :2P 004: 2P -395.509157840 Ry :3S 004: 3S -95.664998409 Ry :3PP004: 3P* -84.799041791 Ry :3P 004: 3P -78.880553046 Ry :3DD004: 3D* -59.858723720 Ry :3D 004: 3D -58.592563968 Ry :4S 004: 4S -18.370856545 Ry :4PP004: 4P* -14.374046443 Ry :4P 004: 4P -13.116282920 Ry :4DD004: 4D* -6.567863067 Ry :4D 004: 4D -6.349747667 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843697 0.000000 14883.132506 14888.976203 :RTO002: 2 39.261020 0.000000 34991.573904 35030.834923 :RTO003: 3 15.200804 0.000000 304.050006 319.250810 :RTO004: 4 321.196161 0.000000 350518.814748 350840.010910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213814 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0004058 for atom 1 spin 1) 0.0001684 :BIG check (qbig,qrms,qtot) 0.135D-03 0.163D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.396D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.263D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.273D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.8640 Expected 0.0297 Next 0.0325 All 0.8879 :INFO : Bounds 0.507D-01 0.200D+00 0.307D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.877 RED 0.864 PRED 0.030 NEXT 0.033 :INFO : DMIXM and Projections 0.507D-01 0.325D-01 :DIRP : |BROYD|= 0.224D-04 |PRATT|= 0.849D-04 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.559D-04 |PRATT|= 0.421D-03 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234238 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.365 0.000 0.000 155.365 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.381 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.365 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.365000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.381000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE656:656. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86872 *10**21 V / m**2 V20 TOT/SRF= 0.75233 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43436 0.00000 0.00000 -0.43436 0.00000 0.00000 0.00000 -0.43436 0.00000 0.00000 -0.43436 0.00000 0.00000 0.00000 0.86872 0.00000 0.00000 0.86872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94041 *10**21 V / m**2 V20 TOT/SRF= -1.68044 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97020 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 0.97020 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 -1.94041 0.00000 0.00000 -1.94041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07922 *10**21 V / m**2 V20 TOT/SRF= 0.93463 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 1.07922 0.00000 0.00000 1.07922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89537E-01 :EFG004: EFG = 3.38253 *10**21 V / m**2 V20 TOT/SRF= 2.92936 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69127 0.00000 0.00000 -1.69127 0.00000 0.00000 0.00000 -1.69127 0.00000 0.00000 -1.69127 0.00000 0.00000 0.00000 3.38253 0.00000 0.00000 3.38253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.563 0.000 0.000 740.563 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.265 0.000 0.000 884.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216207E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216207E-02 :DEN : DENSITY INTEGRALS = -19163.383181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04907 -0.28850 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452615 -3.3452615 -3.3411574 -3.3411574 -3.3354874 :EIG00006: -3.3346156 -1.9699259 -1.9696838 -1.9691029 -1.9691029 :EIG00011: -1.9690460 -1.9690460 -1.9689387 -1.9689188 -1.9680649 :EIG00016: -1.9680194 -1.7317603 -1.7150880 -0.7946648 -0.6965987 :EIG00021: -0.5455774 -0.5455774 -0.5190505 -0.5105135 -0.5105135 :EIG00026: -0.4259860 -0.2543252 -0.1731297 0.2467298 0.2829785 :EIG00031: 0.2857283 0.3035814 0.3035814 0.3385552 0.3385552 :EIG00036: 0.3438649 0.3944215 0.4135577 0.4135577 0.4139270 :EIG00041: 0.4139270 0.4917971 0.5299033 0.5304467 0.5572989 :EIG00046: 0.5572989 0.5722793 0.6798154 0.7546985 0.7546985 :EIG00051: 0.7580593 0.7831235 0.8341979 0.8354366 0.8365079 :EIG00056: 0.8477094 0.8477094 0.8567504 0.8567504 0.8585330 :EIG00061: 0.8619992 0.8665016 0.8665016 0.8738446 0.8823587 :EIG00066: 0.8823587 0.8997771 0.9360219 0.9628937 0.9929368 :EIG00071: 1.0102564 1.0599484 1.0797266 1.0869675 1.0869675 :EIG00076: 1.1075691 1.1075691 1.1827955 1.2506628 1.2506628 :EIG00081: 1.2673679 1.3575413 1.4377930 1.4616535 1.4616535 :EIG00086: 1.5270166 1.5308844 1.5705356 1.5767376 1.5767376 :EIG00091: 1.6784649 1.6784649 1.6930594 1.7608893 1.8689525 :EIG00096: 1.9086299 1.9086299 1.9480332 1.9673851 1.9673851 :EIG00101: 1.9685514 1.9909424 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370244 0.421631 2.00000000 :BAN00039: 39 0.378744 0.441179 2.00000000 :BAN00040: 40 0.401079 0.443010 2.00000000 :BAN00041: 41 0.413578 0.460174 2.00000000 :BAN00042: 42 0.442264 0.496231 2.00000000 :BAN00043: 43 0.452374 0.529906 2.00000000 :BAN00044: 44 0.460523 0.547793 1.98177596 :BAN00045: 45 0.496265 0.558799 1.93252833 :BAN00046: 46 0.498217 0.558799 1.90573066 :BAN00047: 47 0.516072 0.658418 0.09576443 :BAN00048: 48 0.519566 0.681878 0.08420063 :BAN00049: 49 0.595290 0.754699 0.00000000 :BAN00050: 50 0.595747 0.754699 0.00000000 :BAN00051: 51 0.744156 0.835047 0.00000000 :BAN00052: 52 0.783123 0.836265 0.00000000 :BAN00053: 53 0.821915 0.841659 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1991 0.0260 2.1175 4.3042 0.0000 1.3106 1.2894 1.1581 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1272 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.891395 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904098 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209048 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499074 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372718 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999981 :SUM : SUM OF EIGENVALUES = -81.844860262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241953155 Ry :2S 001: 2S -59.165455546 Ry :2PP001: 2P* -50.867754567 Ry :2P 001: 2P -49.950324192 Ry :3S 001: 3S -5.834153047 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.202 0.000 0.000 -585.202 :1S 002: 1S -860.074085557 Ry :2S 002: 2S -108.206305501 Ry :2PP002: 2P* -96.562885822 Ry :2P 002: 2P -93.875598117 Ry :3S 002: 3S -12.963117711 Ry :3PP002: 3P* -9.052074334 Ry :3P 002: 3P -8.683022436 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545708021 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.882 0.000 0.000 -762.882 :1S 004: 1S -2844.676035761 Ry :2S 004: 2S -451.660203437 Ry :2PP004: 2P* -425.874511852 Ry :2P 004: 2P -395.509158915 Ry :3S 004: 3S -95.664999399 Ry :3PP004: 3P* -84.799042786 Ry :3P 004: 3P -78.880554035 Ry :3DD004: 3D* -59.858724722 Ry :3D 004: 3D -58.592564968 Ry :4S 004: 4S -18.370857391 Ry :4PP004: 4P* -14.374047282 Ry :4P 004: 4P -13.116283750 Ry :4DD004: 4D* -6.567863879 Ry :4D 004: 4D -6.349748476 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843697 0.000000 14883.132553 14888.976251 :RTO002: 2 39.261007 0.000000 34991.573940 35030.834947 :RTO003: 3 15.200802 0.000000 304.050005 319.250807 :RTO004: 4 321.196182 0.000000 350518.814862 350840.011044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213805 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234238 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000226 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000318 :DIS : CHARGE DISTANCE ( 0.0004071 for atom 1 spin 1) 0.0001684 :BIG check (qbig,qrms,qtot) 0.136D-03 0.163D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.392D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.271D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9927 Expected 0.0325 Next 0.0329 All 0.9951 :INFO : Bounds 0.510D-01 0.200D+00 0.304D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 0.993 PRED 0.033 NEXT 0.033 :INFO : DMIXM and Projections 0.510D-01 0.329D-01 :DIRP : |BROYD|= 0.322D-05 |PRATT|= 0.830D-04 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.172D-04 |PRATT|= 0.421D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.361 0.000 0.000 155.361 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.383 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.361 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.361000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.383000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE657:657. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86876 *10**21 V / m**2 V20 TOT/SRF= 0.75236 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43438 0.00000 0.00000 -0.43438 0.00000 0.00000 0.00000 -0.43438 0.00000 0.00000 -0.43438 0.00000 0.00000 0.00000 0.86876 0.00000 0.00000 0.86876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94039 *10**21 V / m**2 V20 TOT/SRF= -1.68043 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97020 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 0.97020 0.00000 0.00000 0.97020 0.00000 0.00000 0.00000 -1.94039 0.00000 0.00000 -1.94039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07922 *10**21 V / m**2 V20 TOT/SRF= 0.93463 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 -0.53961 0.00000 0.00000 -0.53961 0.00000 0.00000 0.00000 1.07922 0.00000 0.00000 1.07922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89537E-01 :EFG004: EFG = 3.38254 *10**21 V / m**2 V20 TOT/SRF= 2.92936 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69127 0.00000 0.00000 -1.69127 0.00000 0.00000 0.00000 -1.69127 0.00000 0.00000 -1.69127 0.00000 0.00000 0.00000 3.38254 0.00000 0.00000 3.38254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.562 0.000 0.000 740.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.266 0.000 0.000 884.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216207E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216207E-02 :DEN : DENSITY INTEGRALS = -19163.383192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04907 -0.28850 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452613 -3.3452613 -3.3411573 -3.3411573 -3.3354875 :EIG00006: -3.3346156 -1.9699257 -1.9696835 -1.9691027 -1.9691027 :EIG00011: -1.9690458 -1.9690458 -1.9689384 -1.9689185 -1.9680646 :EIG00016: -1.9680192 -1.7317603 -1.7150880 -0.7946649 -0.6965987 :EIG00021: -0.5455775 -0.5455775 -0.5190506 -0.5105135 -0.5105135 :EIG00026: -0.4259860 -0.2543251 -0.1731296 0.2467298 0.2829785 :EIG00031: 0.2857283 0.3035814 0.3035814 0.3385552 0.3385552 :EIG00036: 0.3438649 0.3944216 0.4135577 0.4135577 0.4139271 :EIG00041: 0.4139271 0.4917971 0.5299034 0.5304467 0.5572989 :EIG00046: 0.5572989 0.5722795 0.6798154 0.7546986 0.7546986 :EIG00051: 0.7580593 0.7831234 0.8341978 0.8354366 0.8365079 :EIG00056: 0.8477093 0.8477093 0.8567503 0.8567503 0.8585329 :EIG00061: 0.8619992 0.8665015 0.8665015 0.8738446 0.8823586 :EIG00066: 0.8823586 0.8997771 0.9360218 0.9628936 0.9929368 :EIG00071: 1.0102563 1.0599483 1.0797266 1.0869675 1.0869675 :EIG00076: 1.1075691 1.1075691 1.1827955 1.2506628 1.2506628 :EIG00081: 1.2673679 1.3575413 1.4377931 1.4616535 1.4616535 :EIG00086: 1.5270167 1.5308844 1.5705357 1.5767376 1.5767376 :EIG00091: 1.6784649 1.6784649 1.6930594 1.7608893 1.8689525 :EIG00096: 1.9086299 1.9086299 1.9480332 1.9673852 1.9673852 :EIG00101: 1.9685514 1.9909424 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370244 0.421631 2.00000000 :BAN00039: 39 0.378744 0.441179 2.00000000 :BAN00040: 40 0.401079 0.443010 2.00000000 :BAN00041: 41 0.413578 0.460174 2.00000000 :BAN00042: 42 0.442264 0.496231 2.00000000 :BAN00043: 43 0.452374 0.529906 2.00000000 :BAN00044: 44 0.460523 0.547793 1.98177601 :BAN00045: 45 0.496265 0.558799 1.93252838 :BAN00046: 46 0.498217 0.558799 1.90573077 :BAN00047: 47 0.516072 0.658418 0.09576435 :BAN00048: 48 0.519566 0.681879 0.08420049 :BAN00049: 49 0.595290 0.754699 0.00000000 :BAN00050: 50 0.595747 0.754699 0.00000000 :BAN00051: 51 0.744156 0.835047 0.00000000 :BAN00052: 52 0.783123 0.836265 0.00000000 :BAN00053: 53 0.821915 0.841659 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1991 0.0260 2.1175 4.3042 0.0000 1.3106 1.2894 1.1581 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1272 0.4815 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.891343 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5873 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904104 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209048 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499074 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372722 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999994 :SUM : SUM OF EIGENVALUES = -81.844847107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241953143 Ry :2S 001: 2S -59.165455487 Ry :2PP001: 2P* -50.867754513 Ry :2P 001: 2P -49.950324138 Ry :3S 001: 3S -5.834152992 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.201 0.000 0.000 -585.201 :1S 002: 1S -860.074085102 Ry :2S 002: 2S -108.206305103 Ry :2PP002: 2P* -96.562885414 Ry :2P 002: 2P -93.875597711 Ry :3S 002: 3S -12.963117441 Ry :3PP002: 3P* -9.052074066 Ry :3P 002: 3P -8.683022170 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545707945 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.883 0.000 0.000 -762.883 :1S 004: 1S -2844.676035874 Ry :2S 004: 2S -451.660203547 Ry :2PP004: 2P* -425.874511963 Ry :2P 004: 2P -395.509159026 Ry :3S 004: 3S -95.664999505 Ry :3PP004: 3P* -84.799042891 Ry :3P 004: 3P -78.880554141 Ry :3DD004: 3D* -59.858724828 Ry :3D 004: 3D -58.592565074 Ry :4S 004: 4S -18.370857482 Ry :4PP004: 4P* -14.374047372 Ry :4P 004: 4P -13.116283839 Ry :4DD004: 4D* -6.567863965 Ry :4D 004: 4D -6.349748562 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843698 0.000000 14883.132552 14888.976250 :RTO002: 2 39.261004 0.000000 34991.573936 35030.834941 :RTO003: 3 15.200802 0.000000 304.050005 319.250807 :RTO004: 4 321.196186 0.000000 350518.814871 350840.011056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000321 :DIS : CHARGE DISTANCE ( 0.0004036 for atom 1 spin 1) 0.0001675 :BIG check (qbig,qrms,qtot) 0.135D-03 0.162D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.391D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.261D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.284D+01 :INFO : Block 5 0.295D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9967 Expected 0.0329 Next 0.3015 All 0.9962 :INFO : Bounds 0.512D-01 0.200D+00 0.332D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.997 PRED 0.033 NEXT 0.301 :INFO : DMIXM and Projections 0.512D-01 0.301D+00 :DIRP : |BROYD|= 0.255D-02 |PRATT|= 0.920D-04 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.634D-02 |PRATT|= 0.423D-03 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213664 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444601 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.361 0.000 0.000 155.361 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.383 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.361 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.361000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.383000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE658:658. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.87067 *10**21 V / m**2 V20 TOT/SRF= 0.75402 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43533 0.00000 0.00000 -0.43533 0.00000 0.00000 0.00000 -0.43533 0.00000 0.00000 -0.43533 0.00000 0.00000 0.00000 0.87067 0.00000 0.00000 0.87067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92101 *10**21 V / m**2 V20 TOT/SRF= -1.66365 -0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96051 0.00000 0.00000 0.96051 0.00000 0.00000 0.00000 0.96051 0.00000 0.00000 0.96051 0.00000 0.00000 0.00000 -1.92101 0.00000 0.00000 -1.92101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07976 *10**21 V / m**2 V20 TOT/SRF= 0.93510 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53988 0.00000 0.00000 -0.53988 0.00000 0.00000 0.00000 -0.53988 0.00000 0.00000 -0.53988 0.00000 0.00000 0.00000 1.07976 0.00000 0.00000 1.07976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89532E-01 :EFG004: EFG = 3.38926 *10**21 V / m**2 V20 TOT/SRF= 2.93518 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69463 0.00000 0.00000 -1.69463 0.00000 0.00000 0.00000 -1.69463 0.00000 0.00000 -1.69463 0.00000 0.00000 0.00000 3.38926 0.00000 0.00000 3.38926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.630 0.000 0.000 740.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.088 0.000 0.000 884.088 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653833E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216434E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216434E-02 :DEN : DENSITY INTEGRALS = -19163.382626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19778 -0.83429 v5,v5c,v5x -1.04916 -0.28856 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453233 -3.3453233 -3.3412193 -3.3412193 -3.3354781 :EIG00006: -3.3346062 -1.9698743 -1.9696322 -1.9690579 -1.9690579 :EIG00011: -1.9690010 -1.9690010 -1.9688880 -1.9688681 -1.9680209 :EIG00016: -1.9679755 -1.7317696 -1.7150978 -0.7946578 -0.6965822 :EIG00021: -0.5455816 -0.5455816 -0.5190630 -0.5105182 -0.5105182 :EIG00026: -0.4259895 -0.2543283 -0.1731194 0.2467268 0.2829655 :EIG00031: 0.2857425 0.3035911 0.3035911 0.3385526 0.3385526 :EIG00036: 0.3438341 0.3943562 0.4135677 0.4135677 0.4139233 :EIG00041: 0.4139233 0.4918118 0.5298330 0.5304587 0.5572800 :EIG00046: 0.5572800 0.5722139 0.6798126 0.7547031 0.7547031 :EIG00051: 0.7580666 0.7831302 0.8341861 0.8354040 0.8365060 :EIG00056: 0.8476993 0.8476993 0.8567366 0.8567366 0.8585223 :EIG00061: 0.8619832 0.8664853 0.8664853 0.8738301 0.8823483 :EIG00066: 0.8823483 0.8997773 0.9360136 0.9628903 0.9929464 :EIG00071: 1.0102559 1.0599459 1.0797294 1.0869569 1.0869569 :EIG00076: 1.1075671 1.1075671 1.1827954 1.2506636 1.2506636 :EIG00081: 1.2673825 1.3575301 1.4377885 1.4616455 1.4616455 :EIG00086: 1.5270077 1.5308822 1.5705427 1.5767267 1.5767267 :EIG00091: 1.6784693 1.6784693 1.6930372 1.7608989 1.8689502 :EIG00096: 1.9086284 1.9086284 1.9480501 1.9673841 1.9673841 :EIG00101: 1.9685508 1.9909279 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370227 0.421641 2.00000000 :BAN00039: 39 0.378728 0.441164 2.00000000 :BAN00040: 40 0.401088 0.442987 2.00000000 :BAN00041: 41 0.413588 0.460128 2.00000000 :BAN00042: 42 0.442235 0.496245 2.00000000 :BAN00043: 43 0.452365 0.529836 2.00000000 :BAN00044: 44 0.460515 0.547805 1.98171921 :BAN00045: 45 0.496211 0.558781 1.93255923 :BAN00046: 46 0.498187 0.558781 1.90565805 :BAN00047: 47 0.516030 0.658412 0.09580727 :BAN00048: 48 0.519537 0.681871 0.08425624 :BAN00049: 49 0.595254 0.754703 0.00000000 :BAN00050: 50 0.595712 0.754703 0.00000000 :BAN00051: 51 0.744160 0.835036 0.00000000 :BAN00052: 52 0.783130 0.836255 0.00000000 :BAN00053: 53 0.821912 0.841648 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1994 0.0260 2.1175 4.3042 0.0000 1.3104 1.2897 1.1583 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1274 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.911703 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3905 1.5871 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904302 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208933 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499094 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373663 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844736417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631993464 = 26.2152137483 sum_i Sigma_oo(i)*n(i)/2= 82.1411698088 *n/2= 82.1428710546 :EORB -0.64379992296 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241971157 Ry :2S 001: 2S -59.165479758 Ry :2PP001: 2P* -50.867777946 Ry :2P 001: 2P -49.950347633 Ry :3S 001: 3S -5.834191561 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.217 0.000 0.000 -585.217 :1S 002: 1S -860.074007887 Ry :2S 002: 2S -108.206234882 Ry :2PP002: 2P* -96.562813882 Ry :2P 002: 2P -93.875526329 Ry :3S 002: 3S -12.963067715 Ry :3PP002: 3P* -9.052024761 Ry :3P 002: 3P -8.682973335 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545666616 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.677 0.000 0.000 -762.677 :1S 004: 1S -2844.676081429 Ry :2S 004: 2S -451.660243536 Ry :2PP004: 2P* -425.874553146 Ry :2P 004: 2P -395.509199780 Ry :3S 004: 3S -95.665028527 Ry :3PP004: 3P* -84.799072446 Ry :3P 004: 3P -78.880583148 Ry :3DD004: 3D* -59.858755344 Ry :3D 004: 3D -58.592595390 Ry :4S 004: 4S -18.370875940 Ry :4PP004: 4P* -14.374065571 Ry :4P 004: 4P -13.116301615 Ry :4DD004: 4D* -6.567881056 Ry :4D 004: 4D -6.349765518 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843919 0.000000 14883.140256 14888.984175 :RTO002: 2 39.260621 0.000000 34991.579956 35030.840577 :RTO003: 3 15.200696 0.000000 304.049963 319.250659 :RTO004: 4 321.196702 0.000000 350518.831809 350840.028510 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235246 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213127 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213664 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000977 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000650 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000656 :DIS : CHARGE DISTANCE ( 0.0001660 for atom 1 spin 1) 0.0000986 :BIG check (qbig,qrms,qtot) 0.553D-04 0.755D-04 0.986D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10698 DISTAN 0.358D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.698D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.224D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.6737 Expected 0.3015 Next 0.9402 All 0.3180 :INFO : Bounds 0.102D+00 0.200D+00 0.106D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.787 RED 0.674 PRED 0.301 NEXT 0.940 :INFO : DMIXM and Projections 0.102D+00 0.940D+00 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.151D-03 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.669D-03 |PRATT|= 0.268D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213632 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.444666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.413 0.000 0.000 155.413 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.413 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.413000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE659:659. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.86804 *10**21 V / m**2 V20 TOT/SRF= 0.75174 -0.03448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43402 0.00000 0.00000 -0.43402 0.00000 0.00000 0.00000 -0.43402 0.00000 0.00000 -0.43402 0.00000 0.00000 0.00000 0.86804 0.00000 0.00000 0.86804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92199 *10**21 V / m**2 V20 TOT/SRF= -1.66449 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96099 0.00000 0.00000 0.96099 0.00000 0.00000 0.00000 0.96099 0.00000 0.00000 0.96099 0.00000 0.00000 0.00000 -1.92199 0.00000 0.00000 -1.92199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07973 *10**21 V / m**2 V20 TOT/SRF= 0.93507 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53987 0.00000 0.00000 -0.53987 0.00000 0.00000 0.00000 -0.53987 0.00000 0.00000 -0.53987 0.00000 0.00000 0.00000 1.07973 0.00000 0.00000 1.07973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89542E-01 :EFG004: EFG = 3.38930 *10**21 V / m**2 V20 TOT/SRF= 2.93522 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69465 0.00000 0.00000 -1.69465 0.00000 0.00000 0.00000 -1.69465 0.00000 0.00000 -1.69465 0.00000 0.00000 0.00000 3.38930 0.00000 0.00000 3.38930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.865 0.000 0.000 740.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.017 0.000 0.000 884.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585005E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585005E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653822E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653822E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216403E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216403E-02 :DEN : DENSITY INTEGRALS = -19163.382647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28859 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83429 v5,v5c,v5x -1.04919 -0.28859 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453574 -3.3453574 -3.3412534 -3.3412534 -3.3355075 :EIG00006: -3.3346356 -1.9698758 -1.9696336 -1.9690589 -1.9690589 :EIG00011: -1.9690020 -1.9690020 -1.9688894 -1.9688695 -1.9680217 :EIG00016: -1.9679763 -1.7317579 -1.7150861 -0.7946490 -0.6965744 :EIG00021: -0.5455705 -0.5455705 -0.5190525 -0.5105070 -0.5105070 :EIG00026: -0.4259809 -0.2543359 -0.1731250 0.2467285 0.2829562 :EIG00031: 0.2857507 0.3035991 0.3035991 0.3385364 0.3385364 :EIG00036: 0.3438218 0.3943263 0.4135720 0.4135720 0.4139080 :EIG00041: 0.4139080 0.4917885 0.5298003 0.5304413 0.5572575 :EIG00046: 0.5572575 0.5721809 0.6798115 0.7546914 0.7546914 :EIG00051: 0.7580685 0.7831379 0.8341996 0.8353882 0.8365052 :EIG00056: 0.8477122 0.8477122 0.8567489 0.8567489 0.8585350 :EIG00061: 0.8619926 0.8664981 0.8664981 0.8738425 0.8823612 :EIG00066: 0.8823612 0.8997871 0.9360206 0.9628985 0.9929514 :EIG00071: 1.0102664 1.0599405 1.0797334 1.0869566 1.0869566 :EIG00076: 1.1075710 1.1075710 1.1827986 1.2506645 1.2506645 :EIG00081: 1.2673837 1.3575283 1.4377865 1.4616456 1.4616456 :EIG00086: 1.5269964 1.5308874 1.5705367 1.5767203 1.5767203 :EIG00091: 1.6784728 1.6784728 1.6930267 1.7608975 1.8689483 :EIG00096: 1.9086253 1.9086253 1.9480531 1.9673841 1.9673841 :EIG00101: 1.9685529 1.9909293 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370216 0.421647 2.00000000 :BAN00039: 39 0.378710 0.441141 2.00000000 :BAN00040: 40 0.401094 0.442963 2.00000000 :BAN00041: 41 0.413593 0.460099 2.00000000 :BAN00042: 42 0.442211 0.496222 2.00000000 :BAN00043: 43 0.452357 0.529803 2.00000000 :BAN00044: 44 0.460510 0.547790 1.98171183 :BAN00045: 45 0.496180 0.558759 1.93257853 :BAN00046: 46 0.498161 0.558759 1.90565362 :BAN00047: 47 0.516008 0.658400 0.09580792 :BAN00048: 48 0.519512 0.681868 0.08424810 :BAN00049: 49 0.595226 0.754691 0.00000000 :BAN00050: 50 0.595684 0.754691 0.00000000 :BAN00051: 51 0.744150 0.835048 0.00000000 :BAN00052: 52 0.783138 0.836268 0.00000000 :BAN00053: 53 0.821920 0.841660 0.00000000 Energy to separate low and high energystates: 0.16832 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2002 0.0261 2.1174 4.3042 0.0000 1.3100 1.2893 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1282 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.937729 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.920695 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421285 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208067 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.367013 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846517160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242009130 Ry :2S 001: 2S -59.165517197 Ry :2PP001: 2P* -50.867815503 Ry :2P 001: 2P -49.950385179 Ry :3S 001: 3S -5.834224535 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.335 0.000 0.000 -585.335 :1S 002: 1S -860.074007748 Ry :2S 002: 2S -108.206235707 Ry :2PP002: 2P* -96.562814589 Ry :2P 002: 2P -93.875527054 Ry :3S 002: 3S -12.963068689 Ry :3PP002: 3P* -9.052025737 Ry :3P 002: 3P -8.682974312 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545664437 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.624 0.000 0.000 -762.624 :1S 004: 1S -2844.676062310 Ry :2S 004: 2S -451.660225199 Ry :2PP004: 2P* -425.874534640 Ry :2P 004: 2P -395.509181334 Ry :3S 004: 3S -95.665011759 Ry :3PP004: 3P* -84.799055600 Ry :3P 004: 3P -78.880566387 Ry :3DD004: 3D* -59.858738360 Ry :3D 004: 3D -58.592578435 Ry :4S 004: 4S -18.370861194 Ry :4PP004: 4P* -14.374050905 Ry :4P 004: 4P -13.116287062 Ry :4DD004: 4D* -6.567866729 Ry :4D 004: 4D -6.349751230 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843471 0.000000 14883.139730 14888.983202 :RTO002: 2 39.259201 0.000000 34991.579407 35030.838608 :RTO003: 3 15.200699 0.000000 304.049971 319.250670 :RTO004: 4 321.196044 0.000000 350518.830360 350840.026404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212847 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213632 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000761 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000191 :DIS : CHARGE DISTANCE ( 0.0003332 for atom 1 spin 1) 0.0001448 :BIG check (qbig,qrms,qtot) 0.111D-03 0.132D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10707 DISTAN 0.475D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.152D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.185D+01 :INFO : Block 5 0.222D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 1.8012 Expected 0.9402 Next 0.4527 All 1.9573 :INFO : Bounds 0.523D-01 0.200D+00 0.221D+00 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.639 RED 1.801 PRED 0.940 NEXT 0.453 :INFO : DMIXM and Projections 0.523D-01 0.453D+00 :DIRP : |BROYD|= 0.513D-04 |PRATT|= 0.985D-04 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.264D-03 ANGLE= 72.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238060 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213654 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.530 0.000 0.000 155.530 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.393 0.000 0.000 121.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.530 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.530000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.393000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE660:660. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.86896 *10**21 V / m**2 V20 TOT/SRF= 0.75254 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43448 0.00000 0.00000 -0.43448 0.00000 0.00000 0.00000 -0.43448 0.00000 0.00000 -0.43448 0.00000 0.00000 0.00000 0.86896 0.00000 0.00000 0.86896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92223 *10**21 V / m**2 V20 TOT/SRF= -1.66470 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96111 0.00000 0.00000 0.96111 0.00000 0.00000 0.00000 0.96111 0.00000 0.00000 0.96111 0.00000 0.00000 0.00000 -1.92223 0.00000 0.00000 -1.92223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07974 *10**21 V / m**2 V20 TOT/SRF= 0.93508 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53987 0.00000 0.00000 -0.53987 0.00000 0.00000 0.00000 -0.53987 0.00000 0.00000 -0.53987 0.00000 0.00000 0.00000 1.07974 0.00000 0.00000 1.07974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89536E-01 :EFG004: EFG = 3.38918 *10**21 V / m**2 V20 TOT/SRF= 2.93512 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69459 0.00000 0.00000 -1.69459 0.00000 0.00000 0.00000 -1.69459 0.00000 0.00000 -1.69459 0.00000 0.00000 0.00000 3.38918 0.00000 0.00000 3.38918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.764 0.000 0.000 740.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.130 0.000 0.000 884.130 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976607E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976607E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653841E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216418E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216418E-02 :DEN : DENSITY INTEGRALS = -19163.382626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28857 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83429 v5,v5c,v5x -1.04917 -0.28857 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453377 -3.3453377 -3.3412337 -3.3412337 -3.3354912 :EIG00006: -3.3346193 -1.9698752 -1.9696331 -1.9690583 -1.9690583 :EIG00011: -1.9690013 -1.9690013 -1.9688889 -1.9688690 -1.9680211 :EIG00016: -1.9679756 -1.7317648 -1.7150930 -0.7946537 -0.6965785 :EIG00021: -0.5455771 -0.5455771 -0.5190584 -0.5105137 -0.5105137 :EIG00026: -0.4259857 -0.2543315 -0.1731217 0.2467279 0.2829621 :EIG00031: 0.2857462 0.3035947 0.3035947 0.3385454 0.3385454 :EIG00036: 0.3438291 0.3943439 0.4135697 0.4135697 0.4139165 :EIG00041: 0.4139165 0.4918013 0.5298191 0.5304511 0.5572702 :EIG00046: 0.5572702 0.5722002 0.6798125 0.7546978 0.7546978 :EIG00051: 0.7580672 0.7831332 0.8341915 0.8353973 0.8365056 :EIG00056: 0.8477044 0.8477044 0.8567417 0.8567417 0.8585274 :EIG00061: 0.8619872 0.8664906 0.8664906 0.8738353 0.8823533 :EIG00066: 0.8823533 0.8997815 0.9360162 0.9628938 0.9929480 :EIG00071: 1.0102602 1.0599433 1.0797314 1.0869570 1.0869570 :EIG00076: 1.1075687 1.1075687 1.1827970 1.2506641 1.2506641 :EIG00081: 1.2673826 1.3575296 1.4377882 1.4616458 1.4616458 :EIG00086: 1.5270028 1.5308846 1.5705398 1.5767240 1.5767240 :EIG00091: 1.6784709 1.6784709 1.6930328 1.7608981 1.8689493 :EIG00096: 1.9086270 1.9086270 1.9480511 1.9673843 1.9673843 :EIG00101: 1.9685517 1.9909287 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370222 0.421644 2.00000000 :BAN00039: 39 0.378720 0.441154 2.00000000 :BAN00040: 40 0.401091 0.442976 2.00000000 :BAN00041: 41 0.413590 0.460116 2.00000000 :BAN00042: 42 0.442225 0.496235 2.00000000 :BAN00043: 43 0.452362 0.529822 2.00000000 :BAN00044: 44 0.460513 0.547798 1.98171610 :BAN00045: 45 0.496198 0.558771 1.93256753 :BAN00046: 46 0.498176 0.558771 1.90565621 :BAN00047: 47 0.516021 0.658407 0.09580785 :BAN00048: 48 0.519526 0.681870 0.08425230 :BAN00049: 49 0.595242 0.754698 0.00000000 :BAN00050: 50 0.595700 0.754698 0.00000000 :BAN00051: 51 0.744156 0.835041 0.00000000 :BAN00052: 52 0.783133 0.836261 0.00000000 :BAN00053: 53 0.821915 0.841653 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0261 2.1174 4.3042 0.0000 1.3100 1.2893 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.937126 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.921243 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208035 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499033 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366861 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846161434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241985864 Ry :2S 001: 2S -59.165495023 Ry :2PP001: 2P* -50.867793152 Ry :2P 001: 2P -49.950362844 Ry :3S 001: 3S -5.834205682 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.289 0.000 0.000 -585.289 :1S 002: 1S -860.074008389 Ry :2S 002: 2S -108.206235851 Ry :2PP002: 2P* -96.562814809 Ry :2P 002: 2P -93.875527263 Ry :3S 002: 3S -12.963068192 Ry :3PP002: 3P* -9.052025231 Ry :3P 002: 3P -8.682973793 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545665170 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.720 0.000 0.000 -762.720 :1S 004: 1S -2844.676072677 Ry :2S 004: 2S -451.660235420 Ry :2PP004: 2P* -425.874544893 Ry :2P 004: 2P -395.509191575 Ry :3S 004: 3S -95.665021607 Ry :3PP004: 3P* -84.799065468 Ry :3P 004: 3P -78.880576229 Ry :3DD004: 3D* -59.858748265 Ry :3D 004: 3D -58.592588332 Ry :4S 004: 4S -18.370870122 Ry :4PP004: 4P* -14.374059782 Ry :4P 004: 4P -13.116295871 Ry :4DD004: 4D* -6.567875392 Ry :4D 004: 4D -6.349759869 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843407 0.000000 14883.139660 14888.983067 :RTO002: 2 39.259200 0.000000 34991.579503 35030.838703 :RTO003: 3 15.200689 0.000000 304.049967 319.250656 :RTO004: 4 321.196275 0.000000 350518.830452 350840.026727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212860 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238060 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213654 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001194 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000803 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0002429 for atom 1 spin 1) 0.0001173 :BIG check (qbig,qrms,qtot) 0.810D-04 0.100D-03 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10706 DISTAN 0.465D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.133D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.169D+01 :INFO : Block 5 0.216D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9277 Expected 0.4527 Next 0.4609 All 0.8883 :INFO : Bounds 0.589D-01 0.200D+00 0.217D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 3.477 RED 0.928 PRED 0.453 NEXT 0.461 :INFO : DMIXM and Projections 0.589D-01 0.461D+00 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.104D-03 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.394D-03 |PRATT|= 0.263D-03 ANGLE= 120.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213616 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.475 0.000 0.000 155.475 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.475 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.475000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE661:661. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.86615 *10**21 V / m**2 V20 TOT/SRF= 0.75011 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43308 0.00000 0.00000 -0.43308 0.00000 0.00000 0.00000 -0.43308 0.00000 0.00000 -0.43308 0.00000 0.00000 0.00000 0.86615 0.00000 0.00000 0.86615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92249 *10**21 V / m**2 V20 TOT/SRF= -1.66492 -0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96124 0.00000 0.00000 0.96124 0.00000 0.00000 0.00000 0.96124 0.00000 0.00000 0.96124 0.00000 0.00000 0.00000 -1.92249 0.00000 0.00000 -1.92249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07965 *10**21 V / m**2 V20 TOT/SRF= 0.93501 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53983 0.00000 0.00000 -0.53983 0.00000 0.00000 0.00000 -0.53983 0.00000 0.00000 -0.53983 0.00000 0.00000 0.00000 1.07965 0.00000 0.00000 1.07965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89541E-01 :EFG004: EFG = 3.38902 *10**21 V / m**2 V20 TOT/SRF= 2.93498 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69451 0.00000 0.00000 -1.69451 0.00000 0.00000 0.00000 -1.69451 0.00000 0.00000 -1.69451 0.00000 0.00000 0.00000 3.38902 0.00000 0.00000 3.38902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.671 0.000 0.000 740.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.894 0.000 0.000 883.894 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216370E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216370E-02 :DEN : DENSITY INTEGRALS = -19163.383260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04918 -0.28858 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453528 -3.3453528 -3.3412488 -3.3412488 -3.3355005 :EIG00006: -3.3346286 -1.9698711 -1.9696289 -1.9690545 -1.9690545 :EIG00011: -1.9689976 -1.9689976 -1.9688847 -1.9688648 -1.9680175 :EIG00016: -1.9679721 -1.7317578 -1.7150860 -0.7946510 -0.6965773 :EIG00021: -0.5455709 -0.5455709 -0.5190520 -0.5105074 -0.5105074 :EIG00026: -0.4259812 -0.2543341 -0.1731237 0.2467275 0.2829579 :EIG00031: 0.2857482 0.3035970 0.3035970 0.3385390 0.3385390 :EIG00036: 0.3438233 0.3943299 0.4135703 0.4135703 0.4139105 :EIG00041: 0.4139105 0.4917927 0.5298046 0.5304443 0.5572615 :EIG00046: 0.5572615 0.5721844 0.6798113 0.7546935 0.7546935 :EIG00051: 0.7580687 0.7831375 0.8341999 0.8353911 0.8365060 :EIG00056: 0.8477124 0.8477124 0.8567494 0.8567494 0.8585352 :EIG00061: 0.8619934 0.8664987 0.8664987 0.8738430 0.8823615 :EIG00066: 0.8823615 0.8997862 0.9360214 0.9628983 0.9929515 :EIG00071: 1.0102658 1.0599413 1.0797329 1.0869568 1.0869568 :EIG00076: 1.1075712 1.1075712 1.1827986 1.2506645 1.2506645 :EIG00081: 1.2673832 1.3575291 1.4377869 1.4616456 1.4616456 :EIG00086: 1.5269979 1.5308869 1.5705375 1.5767210 1.5767210 :EIG00091: 1.6784719 1.6784719 1.6930291 1.7608973 1.8689491 :EIG00096: 1.9086256 1.9086256 1.9480523 1.9673842 1.9673842 :EIG00101: 1.9685528 1.9909295 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370218 0.421645 2.00000000 :BAN00039: 39 0.378712 0.441145 2.00000000 :BAN00040: 40 0.401092 0.442967 2.00000000 :BAN00041: 41 0.413591 0.460103 2.00000000 :BAN00042: 42 0.442215 0.496226 2.00000000 :BAN00043: 43 0.452358 0.529807 2.00000000 :BAN00044: 44 0.460510 0.547792 1.98171268 :BAN00045: 45 0.496185 0.558763 1.93257462 :BAN00046: 46 0.498165 0.558763 1.90565355 :BAN00047: 47 0.516011 0.658402 0.09580830 :BAN00048: 48 0.519516 0.681868 0.08425085 :BAN00049: 49 0.595230 0.754693 0.00000000 :BAN00050: 50 0.595688 0.754693 0.00000000 :BAN00051: 51 0.744152 0.835048 0.00000000 :BAN00052: 52 0.783138 0.836269 0.00000000 :BAN00053: 53 0.821921 0.841661 0.00000000 Energy to separate low and high energystates: 0.16832 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2001 0.0261 2.1174 4.3042 0.0000 1.3100 1.2893 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1282 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.938692 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.920893 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208075 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499012 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366815 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846320329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242007262 Ry :2S 001: 2S -59.165512414 Ry :2PP001: 2P* -50.867811063 Ry :2P 001: 2P -49.950380711 Ry :3S 001: 3S -5.834218917 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.207 0.000 0.000 -585.207 :1S 002: 1S -860.073997517 Ry :2S 002: 2S -108.206226993 Ry :2PP002: 2P* -96.562805580 Ry :2P 002: 2P -93.875518085 Ry :3S 002: 3S -12.963063979 Ry :3PP002: 3P* -9.052021052 Ry :3P 002: 3P -8.682969699 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545669688 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.514 0.000 0.000 -762.514 :1S 004: 1S -2844.676061370 Ry :2S 004: 2S -451.660224158 Ry :2PP004: 2P* -425.874533620 Ry :2P 004: 2P -395.509180307 Ry :3S 004: 3S -95.665010680 Ry :3PP004: 3P* -84.799054520 Ry :3P 004: 3P -78.880565311 Ry :3DD004: 3D* -59.858737276 Ry :3D 004: 3D -58.592577352 Ry :4S 004: 4S -18.370860407 Ry :4PP004: 4P* -14.374050135 Ry :4P 004: 4P -13.116286314 Ry :4DD004: 4D* -6.567866025 Ry :4D 004: 4D -6.349750533 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843462 0.000000 14883.139409 14888.982870 :RTO002: 2 39.259145 0.000000 34991.578810 35030.837955 :RTO003: 3 15.200711 0.000000 304.049973 319.250684 :RTO004: 4 321.196007 0.000000 350518.829747 350840.025754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212934 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965010 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213616 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000662 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0003018 for atom 1 spin 1) 0.0001340 :BIG check (qbig,qrms,qtot) 0.101D-03 0.122D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10720 DISTAN 0.454D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.152D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.160D+01 :INFO : Block 5 0.213D+01 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 1.0633 Expected 0.4609 Next 0.4097 All 1.1206 :INFO : Bounds 0.525D-01 0.200D+00 0.244D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.373 RED 1.063 PRED 0.461 NEXT 0.410 :INFO : DMIXM and Projections 0.525D-01 0.410D+00 :DIRP : |BROYD|= 0.899D-04 |PRATT|= 0.876D-04 ANGLE= 152.9 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.261D-03 ANGLE= 135.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4238029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213594 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449250 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.464 0.000 0.000 155.464 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.380 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.464 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.464000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.380000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE662:662. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.86617 *10**21 V / m**2 V20 TOT/SRF= 0.75012 -0.03449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43308 0.00000 0.00000 -0.43308 0.00000 0.00000 0.00000 -0.43308 0.00000 0.00000 -0.43308 0.00000 0.00000 0.00000 0.86617 0.00000 0.00000 0.86617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92073 *10**21 V / m**2 V20 TOT/SRF= -1.66340 -0.02168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96036 0.00000 0.00000 0.96036 0.00000 0.00000 0.00000 0.96036 0.00000 0.00000 0.96036 0.00000 0.00000 0.00000 -1.92073 0.00000 0.00000 -1.92073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07967 *10**21 V / m**2 V20 TOT/SRF= 0.93502 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53983 0.00000 0.00000 -0.53983 0.00000 0.00000 0.00000 -0.53983 0.00000 0.00000 -0.53983 0.00000 0.00000 0.00000 1.07967 0.00000 0.00000 1.07967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89544E-01 :EFG004: EFG = 3.38938 *10**21 V / m**2 V20 TOT/SRF= 2.93529 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69469 0.00000 0.00000 -1.69469 0.00000 0.00000 0.00000 -1.69469 0.00000 0.00000 -1.69469 0.00000 0.00000 0.00000 3.38938 0.00000 0.00000 3.38938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.646 0.000 0.000 740.646 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.731 0.000 0.000 883.731 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977279E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977279E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653742E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653742E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216364E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216364E-02 :DEN : DENSITY INTEGRALS = -19163.383602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28859 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83430 v5,v5c,v5x -1.04919 -0.28859 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453576 -3.3453576 -3.3412537 -3.3412537 -3.3354999 :EIG00006: -3.3346280 -1.9698705 -1.9696284 -1.9690548 -1.9690548 :EIG00011: -1.9689979 -1.9689979 -1.9688841 -1.9688642 -1.9680181 :EIG00016: -1.9679726 -1.7317546 -1.7150827 -0.7946502 -0.6965769 :EIG00021: -0.5455677 -0.5455677 -0.5190497 -0.5105041 -0.5105041 :EIG00026: -0.4259795 -0.2543362 -0.1731250 0.2467270 0.2829553 :EIG00031: 0.2857492 0.3035979 0.3035979 0.3385377 0.3385377 :EIG00036: 0.3438201 0.3943235 0.4135706 0.4135706 0.4139087 :EIG00041: 0.4139087 0.4917926 0.5297991 0.5304440 0.5572593 :EIG00046: 0.5572593 0.5721784 0.6798103 0.7546931 0.7546931 :EIG00051: 0.7580706 0.7831404 0.8342039 0.8353884 0.8365058 :EIG00056: 0.8477166 0.8477166 0.8567528 0.8567528 0.8585391 :EIG00061: 0.8619958 0.8665023 0.8665023 0.8738463 0.8823659 :EIG00066: 0.8823659 0.8997888 0.9360243 0.9629003 0.9929541 :EIG00071: 1.0102687 1.0599412 1.0797331 1.0869561 1.0869561 :EIG00076: 1.1075723 1.1075723 1.1827990 1.2506646 1.2506646 :EIG00081: 1.2673847 1.3575282 1.4377854 1.4616450 1.4616450 :EIG00086: 1.5269959 1.5308875 1.5705367 1.5767198 1.5767198 :EIG00091: 1.6784725 1.6784725 1.6930264 1.7608980 1.8689491 :EIG00096: 1.9086252 1.9086252 1.9480542 1.9673838 1.9673838 :EIG00101: 1.9685533 1.9909296 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370215 0.421645 2.00000000 :BAN00039: 39 0.378710 0.441143 2.00000000 :BAN00040: 40 0.401092 0.442965 2.00000000 :BAN00041: 41 0.413591 0.460098 2.00000000 :BAN00042: 42 0.442212 0.496226 2.00000000 :BAN00043: 43 0.452357 0.529802 2.00000000 :BAN00044: 44 0.460508 0.547792 1.98170934 :BAN00045: 45 0.496181 0.558761 1.93257729 :BAN00046: 46 0.498162 0.558761 1.90564977 :BAN00047: 47 0.516007 0.658400 0.09580965 :BAN00048: 48 0.519513 0.681867 0.08425395 :BAN00049: 49 0.595226 0.754693 0.00000000 :BAN00050: 50 0.595684 0.754693 0.00000000 :BAN00051: 51 0.744152 0.835052 0.00000000 :BAN00052: 52 0.783140 0.836273 0.00000000 :BAN00053: 53 0.821924 0.841665 0.00000000 Energy to separate low and high energystates: 0.16832 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2001 0.0261 2.1174 4.3042 0.0000 1.3100 1.2894 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3960 6.1282 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.940250 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.921048 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208078 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499003 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366787 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846369365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242008894 Ry :2S 001: 2S -59.165513261 Ry :2PP001: 2P* -50.867811972 Ry :2P 001: 2P -49.950381614 Ry :3S 001: 3S -5.834221834 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.179 0.000 0.000 -585.179 :1S 002: 1S -860.073996527 Ry :2S 002: 2S -108.206226092 Ry :2PP002: 2P* -96.562804648 Ry :2P 002: 2P -93.875517155 Ry :3S 002: 3S -12.963063907 Ry :3PP002: 3P* -9.052020994 Ry :3P 002: 3P -8.682969659 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545671994 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.369 0.000 0.000 -762.369 :1S 004: 1S -2844.676057904 Ry :2S 004: 2S -451.660220207 Ry :2PP004: 2P* -425.874529770 Ry :2P 004: 2P -395.509176420 Ry :3S 004: 3S -95.665005958 Ry :3PP004: 3P* -84.799049832 Ry :3P 004: 3P -78.880560595 Ry :3DD004: 3D* -59.858732647 Ry :3D 004: 3D -58.592572711 Ry :4S 004: 4S -18.370855695 Ry :4PP004: 4P* -14.374045457 Ry :4P 004: 4P -13.116281672 Ry :4DD004: 4D* -6.567861482 Ry :4D 004: 4D -6.349746004 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843490 0.000000 14883.140027 14888.983517 :RTO002: 2 39.259152 0.000000 34991.579164 35030.838316 :RTO003: 3 15.200722 0.000000 304.049973 319.250695 :RTO004: 4 321.195871 0.000000 350518.831097 350840.026968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212981 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4238029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213594 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000584 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000217 :DIS : CHARGE DISTANCE ( 0.0003172 for atom 1 spin 1) 0.0001380 :BIG check (qbig,qrms,qtot) 0.106D-03 0.127D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10711 DISTAN 0.478D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.160D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.178D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.156D+01 :INFO : Block 5 0.209D+01 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 1.0526 Expected 0.4097 Next 0.3634 All 1.0523 :INFO : Bounds 0.499D-01 0.200D+00 0.275D+00 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.275 RED 1.053 PRED 0.410 NEXT 0.363 :INFO : DMIXM and Projections 0.499D-01 0.363D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.851D-04 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.854D-03 |PRATT|= 0.261D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213667 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.467 0.000 0.000 155.467 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.362 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.467 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.362000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE663:663. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.86258 *10**21 V / m**2 V20 TOT/SRF= 0.74702 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43129 0.00000 0.00000 -0.43129 0.00000 0.00000 0.00000 -0.43129 0.00000 0.00000 -0.43129 0.00000 0.00000 0.00000 0.86258 0.00000 0.00000 0.86258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92793 *10**21 V / m**2 V20 TOT/SRF= -1.66964 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96397 0.00000 0.00000 0.96397 0.00000 0.00000 0.00000 0.96397 0.00000 0.00000 0.96397 0.00000 0.00000 0.00000 -1.92793 0.00000 0.00000 -1.92793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07951 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89536E-01 :EFG004: EFG = 3.38789 *10**21 V / m**2 V20 TOT/SRF= 2.93400 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69395 0.00000 0.00000 -1.69395 0.00000 0.00000 0.00000 -1.69395 0.00000 0.00000 -1.69395 0.00000 0.00000 0.00000 3.38789 0.00000 0.00000 3.38789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.514 0.000 0.000 740.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.178 0.000 0.000 884.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653821E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653821E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216344E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216344E-02 :DEN : DENSITY INTEGRALS = -19163.383071 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04916 -0.28856 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453422 -3.3453422 -3.3412383 -3.3412383 -3.3354971 :EIG00006: -3.3346252 -1.9698630 -1.9696208 -1.9690444 -1.9690444 :EIG00011: -1.9689875 -1.9689875 -1.9688763 -1.9688565 -1.9680068 :EIG00016: -1.9679613 -1.7317659 -1.7150941 -0.7946543 -0.6965801 :EIG00021: -0.5455792 -0.5455792 -0.5190569 -0.5105160 -0.5105160 :EIG00026: -0.4259850 -0.2543270 -0.1731187 0.2467278 0.2829656 :EIG00031: 0.2857439 0.3035937 0.3035937 0.3385435 0.3385435 :EIG00036: 0.3438306 0.3943443 0.4135683 0.4135683 0.4139164 :EIG00041: 0.4139164 0.4917953 0.5298167 0.5304465 0.5572685 :EIG00046: 0.5572685 0.5721972 0.6798135 0.7546954 0.7546954 :EIG00051: 0.7580640 0.7831303 0.8341900 0.8353980 0.8365072 :EIG00056: 0.8477016 0.8477016 0.8567412 0.8567412 0.8585254 :EIG00061: 0.8619879 0.8664900 0.8664900 0.8738351 0.8823504 :EIG00066: 0.8823504 0.8997791 0.9360144 0.9628933 0.9929452 :EIG00071: 1.0102578 1.0599419 1.0797323 1.0869586 1.0869586 :EIG00076: 1.1075686 1.1075686 1.1827980 1.2506646 1.2506646 :EIG00081: 1.2673793 1.3575316 1.4377916 1.4616467 1.4616467 :EIG00086: 1.5270030 1.5308850 1.5705401 1.5767240 1.5767240 :EIG00091: 1.6784701 1.6784701 1.6930373 1.7608955 1.8689501 :EIG00096: 1.9086265 1.9086265 1.9480471 1.9673852 1.9673852 :EIG00101: 1.9685514 1.9909292 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370224 0.421642 2.00000000 :BAN00039: 39 0.378720 0.441151 2.00000000 :BAN00040: 40 0.401090 0.442975 2.00000000 :BAN00041: 41 0.413589 0.460114 2.00000000 :BAN00042: 42 0.442224 0.496229 2.00000000 :BAN00043: 43 0.452363 0.529819 2.00000000 :BAN00044: 44 0.460516 0.547795 1.98171698 :BAN00045: 45 0.496196 0.558770 1.93256293 :BAN00046: 46 0.498173 0.558770 1.90565312 :BAN00047: 47 0.516019 0.658405 0.09580538 :BAN00048: 48 0.519523 0.681871 0.08424550 :BAN00049: 49 0.595239 0.754695 0.00000000 :BAN00050: 50 0.595697 0.754695 0.00000000 :BAN00051: 51 0.744153 0.835039 0.00000000 :BAN00052: 52 0.783130 0.836258 0.00000000 :BAN00053: 53 0.821913 0.841651 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2001 0.0261 2.1174 4.3041 0.0000 1.3100 1.2893 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1282 0.4814 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.936892 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.920447 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208085 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499032 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366736 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846000900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242009640 Ry :2S 001: 2S -59.165512973 Ry :2PP001: 2P* -50.867811949 Ry :2P 001: 2P -49.950381569 Ry :3S 001: 3S -5.834211105 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.129 0.000 0.000 -585.129 :1S 002: 1S -860.073979739 Ry :2S 002: 2S -108.206212024 Ry :2PP002: 2P* -96.562790126 Ry :2P 002: 2P -93.875502702 Ry :3S 002: 3S -12.963054172 Ry :3PP002: 3P* -9.052011269 Ry :3P 002: 3P -8.682960004 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545667107 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.765 0.000 0.000 -762.765 :1S 004: 1S -2844.676069531 Ry :2S 004: 2S -451.660233500 Ry :2PP004: 2P* -425.874542713 Ry :2P 004: 2P -395.509189490 Ry :3S 004: 3S -95.665022026 Ry :3PP004: 3P* -84.799065777 Ry :3P 004: 3P -78.880576643 Ry :3DD004: 3D* -59.858748371 Ry :3D 004: 3D -58.592588479 Ry :4S 004: 4S -18.370871935 Ry :4PP004: 4P* -14.374061583 Ry :4P 004: 4P -13.116297678 Ry :4DD004: 4D* -6.567877149 Ry :4D 004: 4D -6.349761625 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843395 0.000000 14883.137330 14888.980725 :RTO002: 2 39.259020 0.000000 34991.577034 35030.836054 :RTO003: 3 15.200690 0.000000 304.049973 319.250663 :RTO004: 4 321.196329 0.000000 350518.825259 350840.021589 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212861 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213667 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000804 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0002600 for atom 1 spin 1) 0.0001287 :BIG check (qbig,qrms,qtot) 0.867D-04 0.111D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10758 DISTAN 0.381D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.137D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.176D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.147D+01 :INFO : Block 5 0.206D+01 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.8274 Expected 0.3634 Next 0.3633 All 0.8504 :INFO : Bounds 0.587D-01 0.200D+00 0.275D+00 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.196 RED 0.827 PRED 0.363 NEXT 0.363 :INFO : DMIXM and Projections 0.587D-01 0.363D+00 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.779D-04 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.545D-03 |PRATT|= 0.260D-03 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234725 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213650 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.385 0.000 0.000 155.385 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.413 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.385 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.385000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.413000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE664:664. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.86046 *10**21 V / m**2 V20 TOT/SRF= 0.74518 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43023 0.00000 0.00000 -0.43023 0.00000 0.00000 0.00000 -0.43023 0.00000 0.00000 -0.43023 0.00000 0.00000 0.00000 0.86046 0.00000 0.00000 0.86046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93222 *10**21 V / m**2 V20 TOT/SRF= -1.67336 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96611 0.00000 0.00000 0.96611 0.00000 0.00000 0.00000 0.96611 0.00000 0.00000 0.96611 0.00000 0.00000 0.00000 -1.93222 0.00000 0.00000 -1.93222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07939 *10**21 V / m**2 V20 TOT/SRF= 0.93478 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 1.07939 0.00000 0.00000 1.07939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89537E-01 :EFG004: EFG = 3.38680 *10**21 V / m**2 V20 TOT/SRF= 2.93306 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69340 0.00000 0.00000 -1.69340 0.00000 0.00000 0.00000 -1.69340 0.00000 0.00000 -1.69340 0.00000 0.00000 0.00000 3.38680 0.00000 0.00000 3.38680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.594 0.000 0.000 740.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.223 0.000 0.000 884.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584846E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584846E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216307E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216307E-02 :DEN : DENSITY INTEGRALS = -19163.383104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28855 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04915 -0.28855 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453366 -3.3453366 -3.3412326 -3.3412326 -3.3354961 :EIG00006: -3.3346242 -1.9698711 -1.9696289 -1.9690511 -1.9690511 :EIG00011: -1.9689942 -1.9689942 -1.9688843 -1.9688644 -1.9680131 :EIG00016: -1.9679676 -1.7317645 -1.7150926 -0.7946543 -0.6965813 :EIG00021: -0.5455786 -0.5455786 -0.5190546 -0.5105153 -0.5105153 :EIG00026: -0.4259840 -0.2543279 -0.1731212 0.2467282 0.2829674 :EIG00031: 0.2857428 0.3035931 0.3035931 0.3385434 0.3385434 :EIG00036: 0.3438331 0.3943509 0.4135676 0.4135676 0.4139159 :EIG00041: 0.4139159 0.4917952 0.5298222 0.5304466 0.5572705 :EIG00046: 0.5572705 0.5722039 0.6798139 0.7546944 0.7546944 :EIG00051: 0.7580637 0.7831299 0.8341917 0.8353999 0.8365070 :EIG00056: 0.8477027 0.8477027 0.8567432 0.8567432 0.8585268 :EIG00061: 0.8619901 0.8664923 0.8664923 0.8738374 0.8823516 :EIG00066: 0.8823516 0.8997793 0.9360156 0.9628942 0.9929444 :EIG00071: 1.0102581 1.0599420 1.0797327 1.0869599 1.0869599 :EIG00076: 1.1075689 1.1075689 1.1827987 1.2506645 1.2506645 :EIG00081: 1.2673777 1.3575326 1.4377925 1.4616474 1.4616474 :EIG00086: 1.5270035 1.5308856 1.5705386 1.5767250 1.5767250 :EIG00091: 1.6784697 1.6784697 1.6930385 1.7608948 1.8689500 :EIG00096: 1.9086264 1.9086264 1.9480455 1.9673854 1.9673854 :EIG00101: 1.9685513 1.9909315 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370225 0.421641 2.00000000 :BAN00039: 39 0.378721 0.441154 2.00000000 :BAN00040: 40 0.401089 0.442978 2.00000000 :BAN00041: 41 0.413588 0.460119 2.00000000 :BAN00042: 42 0.442227 0.496229 2.00000000 :BAN00043: 43 0.452364 0.529825 2.00000000 :BAN00044: 44 0.460517 0.547795 1.98172195 :BAN00045: 45 0.496200 0.558772 1.93256176 :BAN00046: 46 0.498176 0.558772 1.90566150 :BAN00047: 47 0.516022 0.658406 0.09580709 :BAN00048: 48 0.519525 0.681872 0.08424566 :BAN00049: 49 0.595243 0.754694 0.00000000 :BAN00050: 50 0.595701 0.754694 0.00000000 :BAN00051: 51 0.744152 0.835041 0.00000000 :BAN00052: 52 0.783130 0.836260 0.00000000 :BAN00053: 53 0.821913 0.841653 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2001 0.0261 2.1174 4.3041 0.0000 1.3100 1.2893 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1281 0.4814 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.935600 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.920193 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208106 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366674 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846052237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.242006993 Ry :2S 001: 2S -59.165510533 Ry :2PP001: 2P* -50.867809491 Ry :2P 001: 2P -49.950379114 Ry :3S 001: 3S -5.834206949 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.181 0.000 0.000 -585.181 :1S 002: 1S -860.073989601 Ry :2S 002: 2S -108.206221581 Ry :2PP002: 2P* -96.562799761 Ry :2P 002: 2P -93.875512331 Ry :3S 002: 3S -12.963061625 Ry :3PP002: 3P* -9.052018666 Ry :3P 002: 3P -8.682967347 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545671862 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.810 0.000 0.000 -762.810 :1S 004: 1S -2844.676062424 Ry :2S 004: 2S -451.660227481 Ry :2PP004: 2P* -425.874536463 Ry :2P 004: 2P -395.509183323 Ry :3S 004: 3S -95.665018032 Ry :3PP004: 3P* -84.799061687 Ry :3P 004: 3P -78.880572650 Ry :3DD004: 3D* -59.858744108 Ry :3D 004: 3D -58.592584252 Ry :4S 004: 4S -18.370869584 Ry :4PP004: 4P* -14.374059260 Ry :4P 004: 4P -13.116295408 Ry :4DD004: 4D* -6.567874953 Ry :4D 004: 4D -6.349759445 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843365 0.000000 14883.135817 14888.979183 :RTO002: 2 39.259103 0.000000 34991.576006 35030.835108 :RTO003: 3 15.200703 0.000000 304.049981 319.250683 :RTO004: 4 321.196278 0.000000 350518.821991 350840.018269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212936 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234725 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213650 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000706 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0002265 for atom 1 spin 1) 0.0001124 :BIG check (qbig,qrms,qtot) 0.755D-04 0.968D-04 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10788 DISTAN 0.319D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.118D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.174D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.140D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 0.8506 Expected 0.3633 Next 0.1266 All 0.8609 :INFO : Bounds 0.682D-01 0.200D+00 0.790D+00 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 3.122 RED 0.851 PRED 0.363 NEXT 0.127 :INFO : DMIXM and Projections 0.682D-01 0.127D+00 :DIRP : |BROYD|= 0.677D-03 |PRATT|= 0.740D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.197D-02 |PRATT|= 0.259D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449230 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.413 0.000 0.000 155.413 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.413 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.413 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.413000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.413000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE665:665. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.85631 *10**21 V / m**2 V20 TOT/SRF= 0.74159 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42815 0.00000 0.00000 -0.42815 0.00000 0.00000 0.00000 -0.42815 0.00000 0.00000 -0.42815 0.00000 0.00000 0.00000 0.85631 0.00000 0.00000 0.85631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94611 *10**21 V / m**2 V20 TOT/SRF= -1.68538 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97305 0.00000 0.00000 0.97305 0.00000 0.00000 0.00000 0.97305 0.00000 0.00000 0.97305 0.00000 0.00000 0.00000 -1.94611 0.00000 0.00000 -1.94611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07901 *10**21 V / m**2 V20 TOT/SRF= 0.93445 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 1.07901 0.00000 0.00000 1.07901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89545E-01 :EFG004: EFG = 3.38289 *10**21 V / m**2 V20 TOT/SRF= 2.92967 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69144 0.00000 0.00000 -1.69144 0.00000 0.00000 0.00000 -1.69144 0.00000 0.00000 -1.69144 0.00000 0.00000 0.00000 3.38289 0.00000 0.00000 3.38289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.115 0.000 0.000 741.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.224 0.000 0.000 884.224 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653847E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653847E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216178E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216178E-02 :DEN : DENSITY INTEGRALS = -19163.383102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04912 -0.28854 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63480 v5,v5c,v5x 0.33441 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453136 -3.3453136 -3.3412096 -3.3412096 -3.3354905 :EIG00006: -3.3346186 -1.9699181 -1.9696760 -1.9690938 -1.9690938 :EIG00011: -1.9690369 -1.9690369 -1.9689310 -1.9689112 -1.9680546 :EIG00016: -1.9680091 -1.7317533 -1.7150811 -0.7946545 -0.6965873 :EIG00021: -0.5455703 -0.5455703 -0.5190424 -0.5105068 -0.5105068 :EIG00026: -0.4259783 -0.2543376 -0.1731364 0.2467288 0.2829697 :EIG00031: 0.2857391 0.3035914 0.3035914 0.3385414 0.3385414 :EIG00036: 0.3438400 0.3943739 0.4135647 0.4135647 0.4139109 :EIG00041: 0.4139109 0.4917966 0.5298426 0.5304480 0.5572771 :EIG00046: 0.5572771 0.5722296 0.6798134 0.7546903 0.7546903 :EIG00051: 0.7580661 0.7831332 0.8342057 0.8354050 0.8365049 :EIG00056: 0.8477152 0.8477152 0.8567571 0.8567571 0.8585396 :EIG00061: 0.8620029 0.8665078 0.8665078 0.8738519 0.8823643 :EIG00066: 0.8823643 0.8997851 0.9360257 0.9629009 0.9929459 :EIG00071: 1.0102648 1.0599430 1.0797339 1.0869640 1.0869640 :EIG00076: 1.1075713 1.1075713 1.1828011 1.2506637 1.2506637 :EIG00081: 1.2673737 1.3575346 1.4377929 1.4616499 1.4616499 :EIG00086: 1.5270036 1.5308888 1.5705305 1.5767282 1.5767282 :EIG00091: 1.6784689 1.6784689 1.6930375 1.7608937 1.8689491 :EIG00096: 1.9086261 1.9086261 1.9480431 1.9673849 1.9673849 :EIG00101: 1.9685512 1.9909413 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370229 0.421638 2.00000000 :BAN00039: 39 0.378721 0.441161 2.00000000 :BAN00040: 40 0.401086 0.442986 2.00000000 :BAN00041: 41 0.413585 0.460136 2.00000000 :BAN00042: 42 0.442237 0.496230 2.00000000 :BAN00043: 43 0.452365 0.529845 2.00000000 :BAN00044: 44 0.460517 0.547795 1.98173323 :BAN00045: 45 0.496217 0.558778 1.93254764 :BAN00046: 46 0.498187 0.558778 1.90567389 :BAN00047: 47 0.516034 0.658407 0.09580384 :BAN00048: 48 0.519535 0.681873 0.08424140 :BAN00049: 49 0.595259 0.754690 0.00000000 :BAN00050: 50 0.595717 0.754690 0.00000000 :BAN00051: 51 0.744149 0.835053 0.00000000 :BAN00052: 52 0.783133 0.836272 0.00000000 :BAN00053: 53 0.821922 0.841666 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1999 0.0261 2.1174 4.3041 0.0000 1.3100 1.2892 1.1592 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1280 0.4815 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.930639 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5870 0.3954 0.0571 0.4683 0.0099 0.4786 :VZZ002: EFG INSIDE SPHERE 2 = -1.919760 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208169 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499006 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366415 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846557473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241983300 Ry :2S 001: 2S -59.165490823 Ry :2PP001: 2P* -50.867789214 Ry :2P 001: 2P -49.950358895 Ry :3S 001: 3S -5.834189217 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.507 0.000 0.000 -585.507 :1S 002: 1S -860.074058987 Ry :2S 002: 2S -108.206285416 Ry :2PP002: 2P* -96.562864684 Ry :2P 002: 2P -93.875577120 Ry :3S 002: 3S -12.963107787 Ry :3PP002: 3P* -9.052064526 Ry :3P 002: 3P -8.683012820 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545698675 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.830 0.000 0.000 -762.830 :1S 004: 1S -2844.676027151 Ry :2S 004: 2S -451.660195757 Ry :2PP004: 2P* -425.874503985 Ry :2P 004: 2P -395.509151116 Ry :3S 004: 3S -95.664993098 Ry :3PP004: 3P* -84.799036423 Ry :3P 004: 3P -78.880547727 Ry :3DD004: 3D* -59.858718258 Ry :3D 004: 3D -58.592558525 Ry :4S 004: 4S -18.370851412 Ry :4PP004: 4P* -14.374041275 Ry :4P 004: 4P -13.116277720 Ry :4DD004: 4D* -6.567857785 Ry :4D 004: 4D -6.349742374 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843267 0.000000 14883.131350 14888.974618 :RTO002: 2 39.259624 0.000000 34991.573509 35030.833133 :RTO003: 3 15.200784 0.000000 304.050014 319.250798 :RTO004: 4 321.195797 0.000000 350518.812410 350840.008208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213384 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000953 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000381 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0000953 for atom 1 spin 1) 0.0000399 :BIG check (qbig,qrms,qtot) 0.318D-04 0.369D-04 0.399D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10880 DISTAN 0.126D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.411D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.170D+01 :INFO : Block 2 0.580D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.138D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.3712 Expected 0.1266 Next 0.3202 All 0.3516 :INFO : Bounds 0.136D+00 0.200D+00 0.312D+00 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 3.032 RED 0.371 PRED 0.127 NEXT 0.320 :INFO : DMIXM and Projections 0.136D+00 0.320D+00 :DIRP : |BROYD|= 0.327D-04 |PRATT|= 0.566D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.906D-04 |PRATT|= 0.182D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234465 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449197 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.608 0.000 0.000 155.608 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.608 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.608000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE666:666. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.85750 *10**21 V / m**2 V20 TOT/SRF= 0.74261 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42875 0.00000 0.00000 -0.42875 0.00000 0.00000 0.00000 -0.42875 0.00000 0.00000 -0.42875 0.00000 0.00000 0.00000 0.85750 0.00000 0.00000 0.85750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94677 *10**21 V / m**2 V20 TOT/SRF= -1.68595 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97339 0.00000 0.00000 0.97339 0.00000 0.00000 0.00000 0.97339 0.00000 0.00000 0.97339 0.00000 0.00000 0.00000 -1.94677 0.00000 0.00000 -1.94677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07898 *10**21 V / m**2 V20 TOT/SRF= 0.93442 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07898 0.00000 0.00000 1.07898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89542E-01 :EFG004: EFG = 3.38246 *10**21 V / m**2 V20 TOT/SRF= 2.92930 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69123 0.00000 0.00000 -1.69123 0.00000 0.00000 0.00000 -1.69123 0.00000 0.00000 -1.69123 0.00000 0.00000 0.00000 3.38246 0.00000 0.00000 3.38246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.041 0.000 0.000 741.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.286 0.000 0.000 884.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583770E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583770E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653832E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :DEN : DENSITY INTEGRALS = -19163.382802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19778 -0.83430 v5,v5c,v5x -1.04912 -0.28853 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63480 v5,v5c,v5x 0.33441 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453092 -3.3453092 -3.3412052 -3.3412052 -3.3354894 :EIG00006: -3.3346176 -1.9699175 -1.9696754 -1.9690931 -1.9690931 :EIG00011: -1.9690362 -1.9690362 -1.9689304 -1.9689105 -1.9680539 :EIG00016: -1.9680084 -1.7317562 -1.7150840 -0.7946580 -0.6965915 :EIG00021: -0.5455733 -0.5455733 -0.5190448 -0.5105096 -0.5105096 :EIG00026: -0.4259808 -0.2543354 -0.1731345 0.2467273 0.2829715 :EIG00031: 0.2857354 0.3035879 0.3035879 0.3385433 0.3385433 :EIG00036: 0.3438418 0.3943790 0.4135615 0.4135615 0.4139134 :EIG00041: 0.4139134 0.4917983 0.5298475 0.5304492 0.5572798 :EIG00046: 0.5572798 0.5722346 0.6798133 0.7546915 0.7546915 :EIG00051: 0.7580649 0.7831312 0.8342022 0.8354076 0.8365051 :EIG00056: 0.8477120 0.8477120 0.8567542 0.8567542 0.8585365 :EIG00061: 0.8620008 0.8665048 0.8665048 0.8738489 0.8823611 :EIG00066: 0.8823611 0.8997826 0.9360236 0.9628988 0.9929443 :EIG00071: 1.0102621 1.0599434 1.0797327 1.0869640 1.0869640 :EIG00076: 1.1075701 1.1075701 1.1827999 1.2506632 1.2506632 :EIG00081: 1.2673725 1.3575351 1.4377938 1.4616498 1.4616498 :EIG00086: 1.5270061 1.5308876 1.5705323 1.5767292 1.5767292 :EIG00091: 1.6784675 1.6784675 1.6930396 1.7608938 1.8689492 :EIG00096: 1.9086267 1.9086267 1.9480419 1.9673847 1.9673847 :EIG00101: 1.9685504 1.9909404 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370230 0.421635 2.00000000 :BAN00039: 39 0.378724 0.441164 2.00000000 :BAN00040: 40 0.401083 0.442989 2.00000000 :BAN00041: 41 0.413582 0.460140 2.00000000 :BAN00042: 42 0.442240 0.496232 2.00000000 :BAN00043: 43 0.452366 0.529850 2.00000000 :BAN00044: 44 0.460517 0.547796 1.98173580 :BAN00045: 45 0.496221 0.558780 1.93254531 :BAN00046: 46 0.498190 0.558780 1.90567678 :BAN00047: 47 0.516037 0.658409 0.09580233 :BAN00048: 48 0.519538 0.681873 0.08423979 :BAN00049: 49 0.595263 0.754692 0.00000000 :BAN00050: 50 0.595720 0.754692 0.00000000 :BAN00051: 51 0.744150 0.835050 0.00000000 :BAN00052: 52 0.783131 0.836269 0.00000000 :BAN00053: 53 0.821920 0.841662 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1999 0.0261 2.1174 4.3041 0.0000 1.3100 1.2892 1.1592 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1280 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.929674 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5870 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.919870 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421344 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208157 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366299 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846531965 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241981805 Ry :2S 001: 2S -59.165488970 Ry :2PP001: 2P* -50.867787431 Ry :2P 001: 2P -49.950357106 Ry :3S 001: 3S -5.834185993 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.466 0.000 0.000 -585.466 :1S 002: 1S -860.074060521 Ry :2S 002: 2S -108.206286325 Ry :2PP002: 2P* -96.562865706 Ry :2P 002: 2P -93.875578127 Ry :3S 002: 3S -12.963107234 Ry :3PP002: 3P* -9.052063957 Ry :3P 002: 3P -8.683012223 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545703427 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.884 0.000 0.000 -762.884 :1S 004: 1S -2844.676031232 Ry :2S 004: 2S -451.660199691 Ry :2PP004: 2P* -425.874507946 Ry :2P 004: 2P -395.509155067 Ry :3S 004: 3S -95.664996820 Ry :3PP004: 3P* -84.799040154 Ry :3P 004: 3P -78.880551448 Ry :3DD004: 3D* -59.858722005 Ry :3D 004: 3D -58.592562269 Ry :4S 004: 4S -18.370854887 Ry :4PP004: 4P* -14.374044737 Ry :4P 004: 4P -13.116281165 Ry :4DD004: 4D* -6.567861189 Ry :4D 004: 4D -6.349745772 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843245 0.000000 14883.131486 14888.974731 :RTO002: 2 39.259597 0.000000 34991.573530 35030.833127 :RTO003: 3 15.200789 0.000000 304.050014 319.250803 :RTO004: 4 321.195844 0.000000 350518.812750 350840.008594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213440 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234465 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0000812 for atom 1 spin 1) 0.0000338 :BIG check (qbig,qrms,qtot) 0.271D-04 0.318D-04 0.338D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.115D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.364D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.166D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.138D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.9018 Expected 0.3202 Next 0.1894 All 0.8886 :INFO : Bounds 0.154D+00 0.200D+00 0.528D+00 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 2.945 RED 0.902 PRED 0.320 NEXT 0.189 :INFO : DMIXM and Projections 0.154D+00 0.189D+00 :DIRP : |BROYD|= 0.873D-04 |PRATT|= 0.567D-04 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.181D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237494 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.575 0.000 0.000 155.575 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.402 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.575 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.402 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.575000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.402000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE667:667. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55272E+00 :EFG001: EFG = 0.86056 *10**21 V / m**2 V20 TOT/SRF= 0.74527 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43028 0.00000 0.00000 -0.43028 0.00000 0.00000 0.00000 -0.43028 0.00000 0.00000 -0.43028 0.00000 0.00000 0.00000 0.86056 0.00000 0.00000 0.86056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94857 *10**21 V / m**2 V20 TOT/SRF= -1.68751 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97429 0.00000 0.00000 0.97429 0.00000 0.00000 0.00000 0.97429 0.00000 0.00000 0.97429 0.00000 0.00000 0.00000 -1.94857 0.00000 0.00000 -1.94857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89538E-01 :EFG004: EFG = 3.38125 *10**21 V / m**2 V20 TOT/SRF= 2.92824 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69062 0.00000 0.00000 -1.69062 0.00000 0.00000 0.00000 -1.69062 0.00000 0.00000 -1.69062 0.00000 0.00000 0.00000 3.38125 0.00000 0.00000 3.38125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.908 0.000 0.000 740.908 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.337 0.000 0.000 884.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583679E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583679E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653787E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216171E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216171E-02 :DEN : DENSITY INTEGRALS = -19163.381944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28852 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04911 -0.28852 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3453074 -3.3453074 -3.3412034 -3.3412034 -3.3354959 :EIG00006: -3.3346240 -1.9699171 -1.9696750 -1.9690925 -1.9690925 :EIG00011: -1.9690356 -1.9690356 -1.9689300 -1.9689101 -1.9680532 :EIG00016: -1.9680078 -1.7317606 -1.7150884 -0.7946621 -0.6965957 :EIG00021: -0.5455776 -0.5455776 -0.5190484 -0.5105140 -0.5105140 :EIG00026: -0.4259841 -0.2543322 -0.1731320 0.2467255 0.2829728 :EIG00031: 0.2857313 0.3035840 0.3035840 0.3385435 0.3385435 :EIG00036: 0.3438436 0.3943838 0.4135576 0.4135576 0.4139151 :EIG00041: 0.4139151 0.4917957 0.5298512 0.5304467 0.5572800 :EIG00046: 0.5572800 0.5722383 0.6798130 0.7546907 0.7546907 :EIG00051: 0.7580617 0.7831279 0.8341969 0.8354097 0.8365051 :EIG00056: 0.8477070 0.8477070 0.8567497 0.8567497 0.8585316 :EIG00061: 0.8619972 0.8665001 0.8665001 0.8738442 0.8823559 :EIG00066: 0.8823559 0.8997788 0.9360197 0.9628955 0.9929415 :EIG00071: 1.0102580 1.0599428 1.0797310 1.0869641 1.0869641 :EIG00076: 1.1075683 1.1075683 1.1827982 1.2506622 1.2506622 :EIG00081: 1.2673702 1.3575355 1.4377948 1.4616495 1.4616495 :EIG00086: 1.5270087 1.5308857 1.5705347 1.5767298 1.5767298 :EIG00091: 1.6784656 1.6784656 1.6930418 1.7608932 1.8689492 :EIG00096: 1.9086271 1.9086271 1.9480393 1.9673843 1.9673843 :EIG00101: 1.9685489 1.9909389 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370231 0.421631 2.00000000 :BAN00039: 39 0.378727 0.441163 2.00000000 :BAN00040: 40 0.401079 0.442989 2.00000000 :BAN00041: 41 0.413578 0.460143 2.00000000 :BAN00042: 42 0.442241 0.496229 2.00000000 :BAN00043: 43 0.452366 0.529854 2.00000000 :BAN00044: 44 0.460518 0.547793 1.98174084 :BAN00045: 45 0.496223 0.558781 1.93254467 :BAN00046: 46 0.498191 0.558781 1.90568372 :BAN00047: 47 0.516040 0.658408 0.09579812 :BAN00048: 48 0.519539 0.681873 0.08423264 :BAN00049: 49 0.595264 0.754691 0.00000000 :BAN00050: 50 0.595721 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835046 0.00000000 :BAN00052: 52 0.783128 0.836264 0.00000000 :BAN00053: 53 0.821916 0.841658 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1999 0.0261 2.1174 4.3041 0.0000 1.3101 1.2891 1.1592 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1280 0.4815 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.927120 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5870 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.919882 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208165 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499014 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.366039 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846621751 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241990583 Ry :2S 001: 2S -59.165496131 Ry :2PP001: 2P* -50.867794891 Ry :2P 001: 2P -49.950364537 Ry :3S 001: 3S -5.834187336 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.386 0.000 0.000 -585.386 :1S 002: 1S -860.074064177 Ry :2S 002: 2S -108.206288731 Ry :2PP002: 2P* -96.562868334 Ry :2P 002: 2P -93.875580725 Ry :3S 002: 3S -12.963106910 Ry :3PP002: 3P* -9.052063601 Ry :3P 002: 3P -8.683011815 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545706516 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.932 0.000 0.000 -762.932 :1S 004: 1S -2844.676038132 Ry :2S 004: 2S -451.660206240 Ry :2PP004: 2P* -425.874514562 Ry :2P 004: 2P -395.509161658 Ry :3S 004: 3S -95.665002880 Ry :3PP004: 3P* -84.799046238 Ry :3P 004: 3P -78.880557508 Ry :3DD004: 3D* -59.858728123 Ry :3D 004: 3D -58.592568378 Ry :4S 004: 4S -18.370860484 Ry :4PP004: 4P* -14.374050311 Ry :4P 004: 4P -13.116286706 Ry :4DD004: 4D* -6.567866651 Ry :4D 004: 4D -6.349751221 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843214 0.000000 14883.131971 14888.975185 :RTO002: 2 39.259546 0.000000 34991.573554 35030.833101 :RTO003: 3 15.200787 0.000000 304.050010 319.250798 :RTO004: 4 321.195936 0.000000 350518.813797 350840.009733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233979 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213457 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237494 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000444 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000800 for atom 1 spin 1) 0.0000340 :BIG check (qbig,qrms,qtot) 0.267D-04 0.325D-04 0.340D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10889 DISTAN 0.918D-04 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.333D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.170D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.150D+01 :INFO : Block 5 0.212D+01 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.8581 Expected 0.1894 Next 0.2987 All 0.9033 :INFO : Bounds 0.170D+00 0.200D+00 0.335D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.070 RED 0.858 PRED 0.189 NEXT 0.299 :INFO : DMIXM and Projections 0.170D+00 0.299D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.522D-04 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.725D-03 |PRATT|= 0.182D-03 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.522 0.000 0.000 155.522 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.405 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.522 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.405000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE668:668. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86295 *10**21 V / m**2 V20 TOT/SRF= 0.74734 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43148 0.00000 0.00000 -0.43148 0.00000 0.00000 0.00000 -0.43148 0.00000 0.00000 -0.43148 0.00000 0.00000 0.00000 0.86295 0.00000 0.00000 0.86295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.95431 *10**21 V / m**2 V20 TOT/SRF= -1.69248 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97715 0.00000 0.00000 0.97715 0.00000 0.00000 0.00000 0.97715 0.00000 0.00000 0.97715 0.00000 0.00000 0.00000 -1.95431 0.00000 0.00000 -1.95431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07864 *10**21 V / m**2 V20 TOT/SRF= 0.93413 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07864 0.00000 0.00000 1.07864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89534E-01 :EFG004: EFG = 3.37870 *10**21 V / m**2 V20 TOT/SRF= 2.92604 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68935 0.00000 0.00000 -1.68935 0.00000 0.00000 0.00000 -1.68935 0.00000 0.00000 -1.68935 0.00000 0.00000 0.00000 3.37870 0.00000 0.00000 3.37870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.855 0.000 0.000 740.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.366 0.000 0.000 884.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583306E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653751E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653751E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216148E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216148E-02 :DEN : DENSITY INTEGRALS = -19163.381161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04908 -0.28850 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452910 -3.3452910 -3.3411871 -3.3411871 -3.3354929 :EIG00006: -3.3346210 -1.9699273 -1.9696852 -1.9691012 -1.9691012 :EIG00011: -1.9690443 -1.9690443 -1.9689401 -1.9689202 -1.9680615 :EIG00016: -1.9680160 -1.7317656 -1.7150934 -0.7946663 -0.6966004 :EIG00021: -0.5455830 -0.5455830 -0.5190518 -0.5105195 -0.5105195 :EIG00026: -0.4259875 -0.2543297 -0.1731325 0.2467248 0.2829771 :EIG00031: 0.2857263 0.3035796 0.3035796 0.3385476 0.3385476 :EIG00036: 0.3438509 0.3944025 0.4135544 0.4135544 0.4139194 :EIG00041: 0.4139194 0.4917995 0.5298683 0.5304490 0.5572879 :EIG00046: 0.5572879 0.5722571 0.6798130 0.7546916 0.7546916 :EIG00051: 0.7580581 0.7831228 0.8341914 0.8354168 0.8365046 :EIG00056: 0.8477011 0.8477011 0.8567448 0.8567448 0.8585258 :EIG00061: 0.8619939 0.8664953 0.8664953 0.8738396 0.8823499 :EIG00066: 0.8823499 0.8997735 0.9360163 0.9628918 0.9929376 :EIG00071: 1.0102527 1.0599440 1.0797291 1.0869654 1.0869654 :EIG00076: 1.1075662 1.1075662 1.1827968 1.2506611 1.2506611 :EIG00081: 1.2673671 1.3575368 1.4377963 1.4616497 1.4616497 :EIG00086: 1.5270140 1.5308833 1.5705361 1.5767329 1.5767329 :EIG00091: 1.6784630 1.6784630 1.6930465 1.7608923 1.8689495 :EIG00096: 1.9086280 1.9086280 1.9480349 1.9673838 1.9673838 :EIG00101: 1.9685468 1.9909400 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370236 0.421628 2.00000000 :BAN00039: 39 0.378734 0.441171 2.00000000 :BAN00040: 40 0.401076 0.442998 2.00000000 :BAN00041: 41 0.413575 0.460157 2.00000000 :BAN00042: 42 0.442251 0.496233 2.00000000 :BAN00043: 43 0.452368 0.529871 2.00000000 :BAN00044: 44 0.460520 0.547795 1.98175029 :BAN00045: 45 0.496237 0.558788 1.93253464 :BAN00046: 46 0.498201 0.558788 1.90569374 :BAN00047: 47 0.516051 0.658412 0.09579390 :BAN00048: 48 0.519548 0.681874 0.08422743 :BAN00049: 49 0.595276 0.754692 0.00000000 :BAN00050: 50 0.595734 0.754692 0.00000000 :BAN00051: 51 0.744150 0.835041 0.00000000 :BAN00052: 52 0.783123 0.836258 0.00000000 :BAN00053: 53 0.821911 0.841652 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1998 0.0261 2.1174 4.3041 0.0000 1.3101 1.2891 1.1591 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3960 6.1279 0.4815 0.0200 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.923332 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5870 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.920056 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208197 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499026 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365588 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846621154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7829157306 = 26.2174305507 sum_i Sigma_oo(i)*n(i)/2= 82.1559645359 *n/2= 82.1856355892 :EORB -0.64718793888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241985778 Ry :2S 001: 2S -59.165490273 Ry :2PP001: 2P* -50.867789257 Ry :2P 001: 2P -49.950358883 Ry :3S 001: 3S -5.834175650 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.366 0.000 0.000 -585.366 :1S 002: 1S -860.074079940 Ry :2S 002: 2S -108.206302623 Ry :2PP002: 2P* -96.562882542 Ry :2P 002: 2P -93.875594893 Ry :3S 002: 3S -12.963116697 Ry :3PP002: 3P* -9.052073306 Ry :3P 002: 3P -8.683021427 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545710621 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.967 0.000 0.000 -762.967 :1S 004: 1S -2844.676041796 Ry :2S 004: 2S -451.660210334 Ry :2PP004: 2P* -425.874518557 Ry :2P 004: 2P -395.509165688 Ry :3S 004: 3S -95.665007904 Ry :3PP004: 3P* -84.799051218 Ry :3P 004: 3P -78.880562532 Ry :3DD004: 3D* -59.858733018 Ry :3D 004: 3D -58.592573290 Ry :4S 004: 4S -18.370866151 Ry :4PP004: 4P* -14.374055970 Ry :4P 004: 4P -13.116292367 Ry :4DD004: 4D* -6.567872275 Ry :4D 004: 4D -6.349756843 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843121 0.000000 14883.131471 14888.974591 :RTO002: 2 39.259639 0.000000 34991.572978 35030.832616 :RTO003: 3 15.200788 0.000000 304.050010 319.250799 :RTO004: 4 321.196065 0.000000 350518.812749 350840.008814 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234321 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000121 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000122 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000122 for atom 2 spin 1) 0.0000071 :BIG check (qbig,qrms,qtot) 0.408D-05 0.617D-05 0.712D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10917 DISTAN 0.404D-04 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.646D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.163D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.982D+00 :INFO : Block 4 0.159D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.3399 Expected 0.2987 Next 0.7671 All 0.2220 :INFO : Bounds 0.340D+00 0.200D+00 0.130D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 2.909 RED 0.340 PRED 0.299 NEXT 0.767 :INFO : DMIXM and Projections 0.130D+00 0.767D+00 :DIRP : |BROYD|= 0.589D-04 |PRATT|= 0.167D-04 ANGLE= 35.6 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.309D-04 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.489 0.000 0.000 155.489 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.399 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.489 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.489000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.399000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE669:669. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86430 *10**21 V / m**2 V20 TOT/SRF= 0.74850 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43215 0.00000 0.00000 -0.43215 0.00000 0.00000 0.00000 -0.43215 0.00000 0.00000 -0.43215 0.00000 0.00000 0.00000 0.86430 0.00000 0.00000 0.86430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95466 *10**21 V / m**2 V20 TOT/SRF= -1.69278 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97733 0.00000 0.00000 0.97733 0.00000 0.00000 0.00000 0.97733 0.00000 0.00000 0.97733 0.00000 0.00000 0.00000 -1.95466 0.00000 0.00000 -1.95466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07858 *10**21 V / m**2 V20 TOT/SRF= 0.93408 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 1.07858 0.00000 0.00000 1.07858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89534E-01 :EFG004: EFG = 3.37793 *10**21 V / m**2 V20 TOT/SRF= 2.92537 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68896 0.00000 0.00000 -1.68896 0.00000 0.00000 0.00000 -1.68896 0.00000 0.00000 -1.68896 0.00000 0.00000 0.00000 3.37793 0.00000 0.00000 3.37793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.820 0.000 0.000 740.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.213 0.000 0.000 884.213 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583331E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :DEN : DENSITY INTEGRALS = -19163.381128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452921 -3.3452921 -3.3411882 -3.3411882 -3.3354938 :EIG00006: -3.3346220 -1.9699284 -1.9696863 -1.9691026 -1.9691026 :EIG00011: -1.9690457 -1.9690457 -1.9689412 -1.9689213 -1.9680629 :EIG00016: -1.9680175 -1.7317648 -1.7150926 -0.7946658 -0.6965997 :EIG00021: -0.5455823 -0.5455823 -0.5190514 -0.5105188 -0.5105188 :EIG00026: -0.4259870 -0.2543307 -0.1731338 0.2467247 0.2829756 :EIG00031: 0.2857269 0.3035802 0.3035802 0.3385471 0.3385471 :EIG00036: 0.3438504 0.3944016 0.4135550 0.4135550 0.4139187 :EIG00041: 0.4139187 0.4917991 0.5298674 0.5304483 0.5572872 :EIG00046: 0.5572872 0.5722561 0.6798121 0.7546908 0.7546908 :EIG00051: 0.7580579 0.7831231 0.8341926 0.8354159 0.8365042 :EIG00056: 0.8477023 0.8477023 0.8567456 0.8567456 0.8585265 :EIG00061: 0.8619942 0.8664962 0.8664962 0.8738404 0.8823512 :EIG00066: 0.8823512 0.8997737 0.9360172 0.9628921 0.9929383 :EIG00071: 1.0102532 1.0599440 1.0797289 1.0869651 1.0869651 :EIG00076: 1.1075665 1.1075665 1.1827967 1.2506608 1.2506608 :EIG00081: 1.2673675 1.3575361 1.4377952 1.4616492 1.4616492 :EIG00086: 1.5270136 1.5308830 1.5705359 1.5767326 1.5767326 :EIG00091: 1.6784629 1.6784629 1.6930454 1.7608921 1.8689495 :EIG00096: 1.9086278 1.9086278 1.9480348 1.9673834 1.9673834 :EIG00101: 1.9685464 1.9909401 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421628 2.00000000 :BAN00039: 39 0.378733 0.441170 2.00000000 :BAN00040: 40 0.401077 0.442997 2.00000000 :BAN00041: 41 0.413575 0.460156 2.00000000 :BAN00042: 42 0.442251 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529870 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98175044 :BAN00045: 45 0.496237 0.558788 1.93253456 :BAN00046: 46 0.498200 0.558788 1.90569393 :BAN00047: 47 0.516051 0.658411 0.09579353 :BAN00048: 48 0.519548 0.681873 0.08422753 :BAN00049: 49 0.595275 0.754691 0.00000000 :BAN00050: 50 0.595733 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835042 0.00000000 :BAN00052: 52 0.783123 0.836259 0.00000000 :BAN00053: 53 0.821911 0.841653 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1583 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.954642 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887822 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209527 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374131 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845728588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241991074 Ry :2S 001: 2S -59.165493793 Ry :2PP001: 2P* -50.867793036 Ry :2P 001: 2P -49.950362638 Ry :3S 001: 3S -5.834176767 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.339 0.000 0.000 -585.339 :1S 002: 1S -860.074079506 Ry :2S 002: 2S -108.206302257 Ry :2PP002: 2P* -96.562882120 Ry :2P 002: 2P -93.875594477 Ry :3S 002: 3S -12.963117967 Ry :3PP002: 3P* -9.052074585 Ry :3P 002: 3P -8.683022738 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545709666 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.838 0.000 0.000 -762.838 :1S 004: 1S -2844.676041569 Ry :2S 004: 2S -451.660209699 Ry :2PP004: 2P* -425.874518006 Ry :2P 004: 2P -395.509165107 Ry :3S 004: 3S -95.665006637 Ry :3PP004: 3P* -84.799049978 Ry :3P 004: 3P -78.880561269 Ry :3DD004: 3D* -59.858731826 Ry :3D 004: 3D -58.592572088 Ry :4S 004: 4S -18.370864784 Ry :4PP004: 4P* -14.374054619 Ry :4P 004: 4P -13.116291031 Ry :4DD004: 4D* -6.567870982 Ry :4D 004: 4D -6.349755556 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843560 0.000000 14883.132169 14888.975729 :RTO002: 2 39.259826 0.000000 34991.573198 35030.833024 :RTO003: 3 15.200793 0.000000 304.050008 319.250801 :RTO004: 4 321.195965 0.000000 350518.814168 350840.010133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000024 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0002845 for atom 1 spin 1) 0.0001052 :BIG check (qbig,qrms,qtot) 0.948D-04 0.109D-03 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.374D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.201D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.166D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.989D+00 :INFO : Block 4 0.173D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 22.9017 Expected 0.7671 Next 0.0274 All 26.4093 :INFO : Bounds 0.652D-01 0.200D+00 0.365D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 2.992 RED 22.902 PRED 0.767 NEXT 0.027 :INFO : DMIXM and Projections 0.652D-01 0.274D-01 :DIRP : |BROYD|= 0.553D-04 |PRATT|= 0.795D-04 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.411D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.481 0.000 0.000 155.481 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.375 0.000 0.000 121.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.481 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.375 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.375000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE670:670. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86412 *10**21 V / m**2 V20 TOT/SRF= 0.74835 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43206 0.00000 0.00000 -0.43206 0.00000 0.00000 0.00000 -0.43206 0.00000 0.00000 -0.43206 0.00000 0.00000 0.00000 0.86412 0.00000 0.00000 0.86412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.95360 *10**21 V / m**2 V20 TOT/SRF= -1.69187 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97680 0.00000 0.00000 0.97680 0.00000 0.00000 0.00000 0.97680 0.00000 0.00000 0.97680 0.00000 0.00000 0.00000 -1.95360 0.00000 0.00000 -1.95360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07864 *10**21 V / m**2 V20 TOT/SRF= 0.93413 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07864 0.00000 0.00000 1.07864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89534E-01 :EFG004: EFG = 3.37863 *10**21 V / m**2 V20 TOT/SRF= 2.92598 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 3.37863 0.00000 0.00000 3.37863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.822 0.000 0.000 740.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.316 0.000 0.000 884.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653731E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653731E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216154E-02 :DEN : DENSITY INTEGRALS = -19163.381129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452913 -3.3452913 -3.3411873 -3.3411873 -3.3354930 :EIG00006: -3.3346211 -1.9699263 -1.9696842 -1.9691006 -1.9691006 :EIG00011: -1.9690437 -1.9690437 -1.9689391 -1.9689192 -1.9680610 :EIG00016: -1.9680155 -1.7317659 -1.7150937 -0.7946668 -0.6966007 :EIG00021: -0.5455833 -0.5455833 -0.5190524 -0.5105197 -0.5105197 :EIG00026: -0.4259879 -0.2543296 -0.1731323 0.2467244 0.2829765 :EIG00031: 0.2857261 0.3035793 0.3035793 0.3385478 0.3385478 :EIG00036: 0.3438506 0.3944021 0.4135541 0.4135541 0.4139196 :EIG00041: 0.4139196 0.4917998 0.5298682 0.5304491 0.5572878 :EIG00046: 0.5572878 0.5722568 0.6798127 0.7546918 0.7546918 :EIG00051: 0.7580581 0.7831228 0.8341911 0.8354167 0.8365046 :EIG00056: 0.8477010 0.8477010 0.8567444 0.8567444 0.8585255 :EIG00061: 0.8619934 0.8664949 0.8664949 0.8738391 0.8823498 :EIG00066: 0.8823498 0.8997733 0.9360162 0.9628914 0.9929378 :EIG00071: 1.0102525 1.0599441 1.0797287 1.0869651 1.0869651 :EIG00076: 1.1075661 1.1075661 1.1827965 1.2506609 1.2506609 :EIG00081: 1.2673674 1.3575365 1.4377958 1.4616494 1.4616494 :EIG00086: 1.5270142 1.5308830 1.5705366 1.5767328 1.5767328 :EIG00091: 1.6784629 1.6784629 1.6930462 1.7608924 1.8689495 :EIG00096: 1.9086280 1.9086280 1.9480351 1.9673836 1.9673836 :EIG00101: 1.9685466 1.9909395 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421628 2.00000000 :BAN00039: 39 0.378734 0.441171 2.00000000 :BAN00040: 40 0.401076 0.442998 2.00000000 :BAN00041: 41 0.413574 0.460157 2.00000000 :BAN00042: 42 0.442251 0.496234 2.00000000 :BAN00043: 43 0.452368 0.529871 2.00000000 :BAN00044: 44 0.460520 0.547795 1.98175022 :BAN00045: 45 0.496237 0.558788 1.93253498 :BAN00046: 46 0.498201 0.558788 1.90569384 :BAN00047: 47 0.516051 0.658412 0.09579351 :BAN00048: 48 0.519548 0.681874 0.08422745 :BAN00049: 49 0.595276 0.754692 0.00000000 :BAN00050: 50 0.595733 0.754692 0.00000000 :BAN00051: 51 0.744150 0.835040 0.00000000 :BAN00052: 52 0.783123 0.836258 0.00000000 :BAN00053: 53 0.821910 0.841652 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1583 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.954628 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887798 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209502 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499044 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374258 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845683498 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241986763 Ry :2S 001: 2S -59.165490714 Ry :2PP001: 2P* -50.867789774 Ry :2P 001: 2P -49.950359393 Ry :3S 001: 3S -5.834175869 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.344 0.000 0.000 -585.344 :1S 002: 1S -860.074078770 Ry :2S 002: 2S -108.206301353 Ry :2PP002: 2P* -96.562881272 Ry :2P 002: 2P -93.875593621 Ry :3S 002: 3S -12.963115911 Ry :3PP002: 3P* -9.052072529 Ry :3P 002: 3P -8.683020662 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545710536 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.923 0.000 0.000 -762.923 :1S 004: 1S -2844.676043399 Ry :2S 004: 2S -451.660211578 Ry :2PP004: 2P* -425.874519876 Ry :2P 004: 2P -395.509166980 Ry :3S 004: 3S -95.665008532 Ry :3PP004: 3P* -84.799051874 Ry :3P 004: 3P -78.880563161 Ry :3DD004: 3D* -59.858733724 Ry :3D 004: 3D -58.592573986 Ry :4S 004: 4S -18.370866436 Ry :4PP004: 4P* -14.374056256 Ry :4P 004: 4P -13.116292648 Ry :4DD004: 4D* -6.567872559 Ry :4D 004: 4D -6.349757126 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843567 0.000000 14883.132024 14888.975591 :RTO002: 2 39.259791 0.000000 34991.573281 35030.833072 :RTO003: 3 15.200792 0.000000 304.050008 319.250801 :RTO004: 4 321.195997 0.000000 350518.813932 350840.009929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000021 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000159 :DIS : CHARGE DISTANCE ( 0.0002798 for atom 1 spin 1) 0.0001030 :BIG check (qbig,qrms,qtot) 0.933D-04 0.107D-03 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10910 DISTAN 0.367D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.198D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.167D+01 :INFO : Block 2 0.567D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.186D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.9821 Expected 0.0274 Next 0.0223 All 0.9849 :INFO : Bounds 0.662D-01 0.200D+00 0.449D+01 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.054 RED 0.982 PRED 0.027 NEXT 0.022 :INFO : DMIXM and Projections 0.662D-01 0.223D-01 :DIRP : |BROYD|= 0.531D-04 |PRATT|= 0.807D-04 ANGLE= 112.5 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.412D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.478 0.000 0.000 155.478 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.393 0.000 0.000 121.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.478 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.393000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE671:671. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86411 *10**21 V / m**2 V20 TOT/SRF= 0.74834 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43205 0.00000 0.00000 -0.43205 0.00000 0.00000 0.00000 -0.43205 0.00000 0.00000 -0.43205 0.00000 0.00000 0.00000 0.86411 0.00000 0.00000 0.86411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95454 *10**21 V / m**2 V20 TOT/SRF= -1.69268 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97727 0.00000 0.00000 0.97727 0.00000 0.00000 0.00000 0.97727 0.00000 0.00000 0.97727 0.00000 0.00000 0.00000 -1.95454 0.00000 0.00000 -1.95454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07858 *10**21 V / m**2 V20 TOT/SRF= 0.93408 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 1.07858 0.00000 0.00000 1.07858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.37794 *10**21 V / m**2 V20 TOT/SRF= 2.92538 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68897 0.00000 0.00000 -1.68897 0.00000 0.00000 0.00000 -1.68897 0.00000 0.00000 -1.68897 0.00000 0.00000 0.00000 3.37794 0.00000 0.00000 3.37794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.827 0.000 0.000 740.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.204 0.000 0.000 884.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653701E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653701E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :DEN : DENSITY INTEGRALS = -19163.381174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452927 -3.3452927 -3.3411888 -3.3411888 -3.3354933 :EIG00006: -3.3346214 -1.9699284 -1.9696862 -1.9691026 -1.9691026 :EIG00011: -1.9690457 -1.9690457 -1.9689412 -1.9689213 -1.9680630 :EIG00016: -1.9680176 -1.7317644 -1.7150923 -0.7946657 -0.6965997 :EIG00021: -0.5455820 -0.5455820 -0.5190511 -0.5105184 -0.5105184 :EIG00026: -0.4259868 -0.2543310 -0.1731340 0.2467246 0.2829754 :EIG00031: 0.2857270 0.3035803 0.3035803 0.3385470 0.3385470 :EIG00036: 0.3438499 0.3944008 0.4135550 0.4135550 0.4139185 :EIG00041: 0.4139185 0.4917993 0.5298667 0.5304484 0.5572871 :EIG00046: 0.5572871 0.5722554 0.6798121 0.7546908 0.7546908 :EIG00051: 0.7580581 0.7831235 0.8341930 0.8354155 0.8365042 :EIG00056: 0.8477027 0.8477027 0.8567460 0.8567460 0.8585270 :EIG00061: 0.8619945 0.8664967 0.8664967 0.8738408 0.8823516 :EIG00066: 0.8823516 0.8997740 0.9360175 0.9628923 0.9929386 :EIG00071: 1.0102536 1.0599440 1.0797290 1.0869650 1.0869650 :EIG00076: 1.1075666 1.1075666 1.1827968 1.2506608 1.2506608 :EIG00081: 1.2673677 1.3575360 1.4377950 1.4616491 1.4616491 :EIG00086: 1.5270133 1.5308831 1.5705358 1.5767325 1.5767325 :EIG00091: 1.6784630 1.6784630 1.6930450 1.7608921 1.8689495 :EIG00096: 1.9086277 1.9086277 1.9480350 1.9673834 1.9673834 :EIG00101: 1.9685465 1.9909401 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421628 2.00000000 :BAN00039: 39 0.378733 0.441170 2.00000000 :BAN00040: 40 0.401077 0.442997 2.00000000 :BAN00041: 41 0.413575 0.460156 2.00000000 :BAN00042: 42 0.442250 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529869 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98174984 :BAN00045: 45 0.496236 0.558788 1.93253470 :BAN00046: 46 0.498200 0.558788 1.90569311 :BAN00047: 47 0.516050 0.658411 0.09579398 :BAN00048: 48 0.519548 0.681873 0.08422836 :BAN00049: 49 0.595275 0.754691 0.00000000 :BAN00050: 50 0.595732 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835042 0.00000000 :BAN00052: 52 0.783123 0.836260 0.00000000 :BAN00053: 53 0.821911 0.841654 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1583 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.954968 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887833 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209527 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374137 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845731707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241991001 Ry :2S 001: 2S -59.165493706 Ry :2PP001: 2P* -50.867792946 Ry :2P 001: 2P -49.950362548 Ry :3S 001: 3S -5.834176951 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.341 0.000 0.000 -585.341 :1S 002: 1S -860.074079180 Ry :2S 002: 2S -108.206301999 Ry :2PP002: 2P* -96.562881847 Ry :2P 002: 2P -93.875594206 Ry :3S 002: 3S -12.963117954 Ry :3PP002: 3P* -9.052074576 Ry :3P 002: 3P -8.683022733 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545710042 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.830 0.000 0.000 -762.830 :1S 004: 1S -2844.676041167 Ry :2S 004: 2S -451.660209262 Ry :2PP004: 2P* -425.874517577 Ry :2P 004: 2P -395.509164675 Ry :3S 004: 3S -95.665006145 Ry :3PP004: 3P* -84.799049489 Ry :3P 004: 3P -78.880560777 Ry :3DD004: 3D* -59.858731341 Ry :3D 004: 3D -58.592571602 Ry :4S 004: 4S -18.370864286 Ry :4PP004: 4P* -14.374054124 Ry :4P 004: 4P -13.116290538 Ry :4DD004: 4D* -6.567870496 Ry :4D 004: 4D -6.349755071 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843562 0.000000 14883.132207 14888.975769 :RTO002: 2 39.259829 0.000000 34991.573223 35030.833052 :RTO003: 3 15.200794 0.000000 304.050008 319.250803 :RTO004: 4 321.195951 0.000000 350518.814241 350840.010192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0002834 for atom 1 spin 1) 0.0001045 :BIG check (qbig,qrms,qtot) 0.945D-04 0.109D-03 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.374D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.200D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.169D+01 :INFO : Block 2 0.560D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.199D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 1.0180 Expected 0.0223 Next 0.0229 All 1.0150 :INFO : Bounds 0.652D-01 0.200D+00 0.437D+01 0.652D-01 :DIRM : MEMORY 8/8 RESCALE 3.119 RED 1.018 PRED 0.022 NEXT 0.023 :INFO : DMIXM and Projections 0.652D-01 0.229D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.829D-04 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.245D-04 |PRATT|= 0.412D-03 ANGLE= 128.2 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.486 0.000 0.000 155.486 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.374 0.000 0.000 121.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.486 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.486000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.374000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE672:672. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.86372 *10**21 V / m**2 V20 TOT/SRF= 0.74800 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43186 0.00000 0.00000 -0.43186 0.00000 0.00000 0.00000 -0.43186 0.00000 0.00000 -0.43186 0.00000 0.00000 0.00000 0.86372 0.00000 0.00000 0.86372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95476 *10**21 V / m**2 V20 TOT/SRF= -1.69287 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97738 0.00000 0.00000 0.97738 0.00000 0.00000 0.00000 0.97738 0.00000 0.00000 0.97738 0.00000 0.00000 0.00000 -1.95476 0.00000 0.00000 -1.95476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07858 *10**21 V / m**2 V20 TOT/SRF= 0.93408 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 1.07858 0.00000 0.00000 1.07858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89534E-01 :EFG004: EFG = 3.37790 *10**21 V / m**2 V20 TOT/SRF= 2.92535 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68895 0.00000 0.00000 -1.68895 0.00000 0.00000 0.00000 -1.68895 0.00000 0.00000 -1.68895 0.00000 0.00000 0.00000 3.37790 0.00000 0.00000 3.37790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.819 0.000 0.000 740.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.238 0.000 0.000 884.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :DEN : DENSITY INTEGRALS = -19163.381147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452928 -3.3452928 -3.3411888 -3.3411888 -3.3354929 :EIG00006: -3.3346210 -1.9699273 -1.9696852 -1.9691014 -1.9691014 :EIG00011: -1.9690445 -1.9690445 -1.9689401 -1.9689202 -1.9680618 :EIG00016: -1.9680164 -1.7317650 -1.7150928 -0.7946662 -0.6966002 :EIG00021: -0.5455825 -0.5455825 -0.5190515 -0.5105190 -0.5105190 :EIG00026: -0.4259872 -0.2543305 -0.1731335 0.2467244 0.2829759 :EIG00031: 0.2857265 0.3035798 0.3035798 0.3385473 0.3385473 :EIG00036: 0.3438500 0.3944009 0.4135546 0.4135546 0.4139188 :EIG00041: 0.4139188 0.4917995 0.5298666 0.5304487 0.5572874 :EIG00046: 0.5572874 0.5722553 0.6798122 0.7546910 0.7546910 :EIG00051: 0.7580579 0.7831231 0.8341922 0.8354157 0.8365043 :EIG00056: 0.8477020 0.8477020 0.8567454 0.8567454 0.8585263 :EIG00061: 0.8619941 0.8664960 0.8664960 0.8738401 0.8823508 :EIG00066: 0.8823508 0.8997736 0.9360169 0.9628920 0.9929383 :EIG00071: 1.0102530 1.0599440 1.0797289 1.0869650 1.0869650 :EIG00076: 1.1075664 1.1075664 1.1827967 1.2506607 1.2506607 :EIG00081: 1.2673675 1.3575361 1.4377953 1.4616491 1.4616491 :EIG00086: 1.5270135 1.5308830 1.5705361 1.5767326 1.5767326 :EIG00091: 1.6784628 1.6784628 1.6930454 1.7608921 1.8689496 :EIG00096: 1.9086278 1.9086278 1.9480348 1.9673834 1.9673834 :EIG00101: 1.9685464 1.9909398 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421628 2.00000000 :BAN00039: 39 0.378733 0.441170 2.00000000 :BAN00040: 40 0.401076 0.442997 2.00000000 :BAN00041: 41 0.413575 0.460156 2.00000000 :BAN00042: 42 0.442251 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529869 2.00000000 :BAN00044: 44 0.460519 0.547795 1.98174971 :BAN00045: 45 0.496236 0.558788 1.93253445 :BAN00046: 46 0.498200 0.558788 1.90569272 :BAN00047: 47 0.516050 0.658411 0.09579436 :BAN00048: 48 0.519548 0.681873 0.08422876 :BAN00049: 49 0.595275 0.754691 0.00000000 :BAN00050: 50 0.595732 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835041 0.00000000 :BAN00052: 52 0.783123 0.836259 0.00000000 :BAN00053: 53 0.821911 0.841653 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1583 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.955142 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887799 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209524 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374148 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845715214 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241991414 Ry :2S 001: 2S -59.165494067 Ry :2PP001: 2P* -50.867793318 Ry :2P 001: 2P -49.950362919 Ry :3S 001: 3S -5.834176876 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.337 0.000 0.000 -585.337 :1S 002: 1S -860.074077387 Ry :2S 002: 2S -108.206300417 Ry :2PP002: 2P* -96.562880229 Ry :2P 002: 2P -93.875592593 Ry :3S 002: 3S -12.963116777 Ry :3PP002: 3P* -9.052073404 Ry :3P 002: 3P -8.683021570 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545710431 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.859 0.000 0.000 -762.859 :1S 004: 1S -2844.676042074 Ry :2S 004: 2S -451.660210205 Ry :2PP004: 2P* -425.874518512 Ry :2P 004: 2P -395.509165613 Ry :3S 004: 3S -95.665007131 Ry :3PP004: 3P* -84.799050474 Ry :3P 004: 3P -78.880561762 Ry :3DD004: 3D* -59.858732323 Ry :3D 004: 3D -58.592572585 Ry :4S 004: 4S -18.370865185 Ry :4PP004: 4P* -14.374055015 Ry :4P 004: 4P -13.116291419 Ry :4DD004: 4D* -6.567871354 Ry :4D 004: 4D -6.349755925 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843561 0.000000 14883.132109 14888.975670 :RTO002: 2 39.259815 0.000000 34991.573141 35030.832955 :RTO003: 3 15.200794 0.000000 304.050008 319.250802 :RTO004: 4 321.195971 0.000000 350518.814026 350840.009997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151701 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002850 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0002850 for atom 1 spin 1) 0.0001047 :BIG check (qbig,qrms,qtot) 0.950D-04 0.109D-03 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.374D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.201D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.170D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.206D+01 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 1.0020 Expected 0.0229 Next 0.0210 All 1.0035 :INFO : Bounds 0.650D-01 0.200D+00 0.477D+01 0.650D-01 :DIRM : MEMORY 8/8 RESCALE 3.175 RED 1.002 PRED 0.023 NEXT 0.021 :INFO : DMIXM and Projections 0.650D-01 0.210D-01 :DIRP : |BROYD|= 0.298D-04 |PRATT|= 0.841D-04 ANGLE= 77.6 DEGREES :DIRB : |BROYD|= 0.736D-04 |PRATT|= 0.412D-03 ANGLE= 39.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.482 0.000 0.000 155.482 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.379 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.482 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.379000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE673:673. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.86456 *10**21 V / m**2 V20 TOT/SRF= 0.74874 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43228 0.00000 0.00000 -0.43228 0.00000 0.00000 0.00000 -0.43228 0.00000 0.00000 -0.43228 0.00000 0.00000 0.00000 0.86456 0.00000 0.00000 0.86456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95409 *10**21 V / m**2 V20 TOT/SRF= -1.69229 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97705 0.00000 0.00000 0.97705 0.00000 0.00000 0.00000 0.97705 0.00000 0.00000 0.97705 0.00000 0.00000 0.00000 -1.95409 0.00000 0.00000 -1.95409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07859 *10**21 V / m**2 V20 TOT/SRF= 0.93409 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 1.07859 0.00000 0.00000 1.07859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.37807 *10**21 V / m**2 V20 TOT/SRF= 2.92549 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68903 0.00000 0.00000 -1.68903 0.00000 0.00000 0.00000 -1.68903 0.00000 0.00000 -1.68903 0.00000 0.00000 0.00000 3.37807 0.00000 0.00000 3.37807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.830 0.000 0.000 740.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.162 0.000 0.000 884.162 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583378E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653699E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.381252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76057 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452925 -3.3452925 -3.3411886 -3.3411886 -3.3354936 :EIG00006: -3.3346217 -1.9699291 -1.9696869 -1.9691034 -1.9691034 :EIG00011: -1.9690465 -1.9690465 -1.9689418 -1.9689220 -1.9680638 :EIG00016: -1.9680184 -1.7317638 -1.7150916 -0.7946652 -0.6965990 :EIG00021: -0.5455813 -0.5455813 -0.5190507 -0.5105178 -0.5105178 :EIG00026: -0.4259863 -0.2543315 -0.1731345 0.2467249 0.2829749 :EIG00031: 0.2857276 0.3035808 0.3035808 0.3385468 0.3385468 :EIG00036: 0.3438499 0.3944007 0.4135555 0.4135555 0.4139182 :EIG00041: 0.4139182 0.4917991 0.5298668 0.5304483 0.5572868 :EIG00046: 0.5572868 0.5722555 0.6798120 0.7546907 0.7546907 :EIG00051: 0.7580584 0.7831239 0.8341939 0.8354155 0.8365042 :EIG00056: 0.8477036 0.8477036 0.8567467 0.8567467 0.8585278 :EIG00061: 0.8619950 0.8664974 0.8664974 0.8738415 0.8823526 :EIG00066: 0.8823526 0.8997745 0.9360181 0.9628928 0.9929391 :EIG00071: 1.0102542 1.0599441 1.0797291 1.0869650 1.0869650 :EIG00076: 1.1075669 1.1075669 1.1827969 1.2506608 1.2506608 :EIG00081: 1.2673680 1.3575359 1.4377947 1.4616491 1.4616491 :EIG00086: 1.5270131 1.5308833 1.5705355 1.5767324 1.5767324 :EIG00091: 1.6784632 1.6784632 1.6930446 1.7608923 1.8689495 :EIG00096: 1.9086277 1.9086277 1.9480353 1.9673833 1.9673833 :EIG00101: 1.9685467 1.9909404 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370234 0.421629 2.00000000 :BAN00039: 39 0.378732 0.441170 2.00000000 :BAN00040: 40 0.401077 0.442997 2.00000000 :BAN00041: 41 0.413576 0.460156 2.00000000 :BAN00042: 42 0.442250 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529869 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98174995 :BAN00045: 45 0.496236 0.558787 1.93253505 :BAN00046: 46 0.498199 0.558787 1.90569353 :BAN00047: 47 0.516050 0.658411 0.09579354 :BAN00048: 48 0.519547 0.681873 0.08422794 :BAN00049: 49 0.595275 0.754691 0.00000000 :BAN00050: 50 0.595732 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835043 0.00000000 :BAN00052: 52 0.783124 0.836261 0.00000000 :BAN00053: 53 0.821912 0.841654 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1583 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.954791 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824329 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887883 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209529 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499041 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374129 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845734995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241990235 Ry :2S 001: 2S -59.165492953 Ry :2PP001: 2P* -50.867792182 Ry :2P 001: 2P -49.950361785 Ry :3S 001: 3S -5.834176888 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.343 0.000 0.000 -585.343 :1S 002: 1S -860.074080217 Ry :2S 002: 2S -108.206302914 Ry :2PP002: 2P* -96.562882781 Ry :2P 002: 2P -93.875595136 Ry :3S 002: 3S -12.963118729 Ry :3PP002: 3P* -9.052075350 Ry :3P 002: 3P -8.683023504 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545709453 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.793 0.000 0.000 -762.793 :1S 004: 1S -2844.676040218 Ry :2S 004: 2S -451.660208254 Ry :2PP004: 2P* -425.874516581 Ry :2P 004: 2P -395.509163675 Ry :3S 004: 3S -95.665005044 Ry :3PP004: 3P* -84.799048392 Ry :3P 004: 3P -78.880559678 Ry :3DD004: 3D* -59.858730251 Ry :3D 004: 3D -58.592570511 Ry :4S 004: 4S -18.370863257 Ry :4PP004: 4P* -14.374053103 Ry :4P 004: 4P -13.116289528 Ry :4DD004: 4D* -6.567869515 Ry :4D 004: 4D -6.349754094 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843565 0.000000 14883.132343 14888.975909 :RTO002: 2 39.259840 0.000000 34991.573328 35030.833169 :RTO003: 3 15.200794 0.000000 304.050008 319.250802 :RTO004: 4 321.195929 0.000000 350518.814544 350840.010474 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0002804 for atom 1 spin 1) 0.0001039 :BIG check (qbig,qrms,qtot) 0.935D-04 0.108D-03 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.373D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.199D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.170D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.298D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.9915 Expected 0.0210 Next 0.0147 All 0.9881 :INFO : Bounds 0.658D-01 0.200D+00 0.679D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 3.229 RED 0.992 PRED 0.021 NEXT 0.015 :INFO : DMIXM and Projections 0.658D-01 0.147D-01 :DIRP : |BROYD|= 0.473D-04 |PRATT|= 0.862D-04 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.413D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.487 0.000 0.000 155.487 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.369 0.000 0.000 121.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.487 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.487000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.369000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE674:674. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.86523 *10**21 V / m**2 V20 TOT/SRF= 0.74931 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43261 0.00000 0.00000 -0.43261 0.00000 0.00000 0.00000 -0.43261 0.00000 0.00000 -0.43261 0.00000 0.00000 0.00000 0.86523 0.00000 0.00000 0.86523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95283 *10**21 V / m**2 V20 TOT/SRF= -1.69120 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97642 0.00000 0.00000 0.97642 0.00000 0.00000 0.00000 0.97642 0.00000 0.00000 0.97642 0.00000 0.00000 0.00000 -1.95283 0.00000 0.00000 -1.95283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07861 *10**21 V / m**2 V20 TOT/SRF= 0.93411 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07861 0.00000 0.00000 1.07861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.37856 *10**21 V / m**2 V20 TOT/SRF= 2.92592 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68928 0.00000 0.00000 -1.68928 0.00000 0.00000 0.00000 -1.68928 0.00000 0.00000 -1.68928 0.00000 0.00000 0.00000 3.37856 0.00000 0.00000 3.37856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.785 0.000 0.000 740.785 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.113 0.000 0.000 884.113 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653701E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653701E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.381607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452907 -3.3452907 -3.3411867 -3.3411867 -3.3354942 :EIG00006: -3.3346224 -1.9699257 -1.9696835 -1.9691003 -1.9691003 :EIG00011: -1.9690434 -1.9690434 -1.9689384 -1.9689185 -1.9680608 :EIG00016: -1.9680154 -1.7317636 -1.7150914 -0.7946649 -0.6965985 :EIG00021: -0.5455810 -0.5455810 -0.5190507 -0.5105175 -0.5105175 :EIG00026: -0.4259862 -0.2543306 -0.1731335 0.2467254 0.2829752 :EIG00031: 0.2857280 0.3035812 0.3035812 0.3385471 0.3385471 :EIG00036: 0.3438508 0.3944020 0.4135560 0.4135560 0.4139187 :EIG00041: 0.4139187 0.4917989 0.5298689 0.5304481 0.5572870 :EIG00046: 0.5572870 0.5722572 0.6798122 0.7546912 0.7546912 :EIG00051: 0.7580585 0.7831240 0.8341943 0.8354168 0.8365045 :EIG00056: 0.8477041 0.8477041 0.8567469 0.8567469 0.8585281 :EIG00061: 0.8619951 0.8664977 0.8664977 0.8738418 0.8823531 :EIG00066: 0.8823531 0.8997746 0.9360185 0.9628930 0.9929392 :EIG00071: 1.0102544 1.0599443 1.0797291 1.0869653 1.0869653 :EIG00076: 1.1075672 1.1075672 1.1827971 1.2506612 1.2506612 :EIG00081: 1.2673681 1.3575364 1.4377949 1.4616494 1.4616494 :EIG00086: 1.5270135 1.5308834 1.5705356 1.5767324 1.5767324 :EIG00091: 1.6784636 1.6784636 1.6930452 1.7608924 1.8689496 :EIG00096: 1.9086276 1.9086276 1.9480355 1.9673837 1.9673837 :EIG00101: 1.9685470 1.9909408 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421629 2.00000000 :BAN00039: 39 0.378733 0.441170 2.00000000 :BAN00040: 40 0.401078 0.442997 2.00000000 :BAN00041: 41 0.413576 0.460157 2.00000000 :BAN00042: 42 0.442251 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529871 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98175113 :BAN00045: 45 0.496237 0.558788 1.93253554 :BAN00046: 46 0.498200 0.558788 1.90569576 :BAN00047: 47 0.516051 0.658411 0.09579190 :BAN00048: 48 0.519548 0.681873 0.08422566 :BAN00049: 49 0.595276 0.754691 0.00000000 :BAN00050: 50 0.595733 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835043 0.00000000 :BAN00052: 52 0.783124 0.836261 0.00000000 :BAN00053: 53 0.821912 0.841655 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1583 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.954012 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887936 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209527 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499041 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374134 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845631514 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241988792 Ry :2S 001: 2S -59.165490884 Ry :2PP001: 2P* -50.867790173 Ry :2P 001: 2P -49.950359771 Ry :3S 001: 3S -5.834175786 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.317 0.000 0.000 -585.317 :1S 002: 1S -860.074074318 Ry :2S 002: 2S -108.206297725 Ry :2PP002: 2P* -96.562877458 Ry :2P 002: 2P -93.875589831 Ry :3S 002: 3S -12.963115364 Ry :3PP002: 3P* -9.052072005 Ry :3P 002: 3P -8.683020195 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545708549 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.749 0.000 0.000 -762.749 :1S 004: 1S -2844.676039888 Ry :2S 004: 2S -451.660207845 Ry :2PP004: 2P* -425.874516188 Ry :2P 004: 2P -395.509163276 Ry :3S 004: 3S -95.665004503 Ry :3PP004: 3P* -84.799047856 Ry :3P 004: 3P -78.880559138 Ry :3DD004: 3D* -59.858729726 Ry :3D 004: 3D -58.592569984 Ry :4S 004: 4S -18.370862744 Ry :4PP004: 4P* -14.374052599 Ry :4P 004: 4P -13.116289033 Ry :4DD004: 4D* -6.567869044 Ry :4D 004: 4D -6.349753626 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843572 0.000000 14883.132464 14888.976036 :RTO002: 2 39.259802 0.000000 34991.573341 35030.833143 :RTO003: 3 15.200793 0.000000 304.050007 319.250800 :RTO004: 4 321.195921 0.000000 350518.814832 350840.010753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002725 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0002725 for atom 1 spin 1) 0.0001013 :BIG check (qbig,qrms,qtot) 0.908D-04 0.105D-03 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.360D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.192D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.344D+01 :INFO : Block 5 0.223D+01 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9641 Expected 0.0147 Next 0.0174 All 0.9636 :INFO : Bounds 0.682D-01 0.200D+00 0.573D+01 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 3.310 RED 0.964 PRED 0.015 NEXT 0.017 :INFO : DMIXM and Projections 0.682D-01 0.174D-01 :DIRP : |BROYD|= 0.340D-04 |PRATT|= 0.884D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.413D-03 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.468 0.000 0.000 155.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.364 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.364000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE675:675. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.86529 *10**21 V / m**2 V20 TOT/SRF= 0.74936 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43264 0.00000 0.00000 -0.43264 0.00000 0.00000 0.00000 -0.43264 0.00000 0.00000 -0.43264 0.00000 0.00000 0.00000 0.86529 0.00000 0.00000 0.86529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.95206 *10**21 V / m**2 V20 TOT/SRF= -1.69053 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97603 0.00000 0.00000 0.97603 0.00000 0.00000 0.00000 0.97603 0.00000 0.00000 0.97603 0.00000 0.00000 0.00000 -1.95206 0.00000 0.00000 -1.95206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07863 *10**21 V / m**2 V20 TOT/SRF= 0.93412 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07863 0.00000 0.00000 1.07863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89536E-01 :EFG004: EFG = 3.37895 *10**21 V / m**2 V20 TOT/SRF= 2.92626 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68948 0.00000 0.00000 -1.68948 0.00000 0.00000 0.00000 -1.68948 0.00000 0.00000 -1.68948 0.00000 0.00000 0.00000 3.37895 0.00000 0.00000 3.37895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.782 0.000 0.000 740.782 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.085 0.000 0.000 884.085 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653708E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653708E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216144E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216144E-02 :DEN : DENSITY INTEGRALS = -19163.381930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28850 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452895 -3.3452895 -3.3411855 -3.3411855 -3.3354948 :EIG00006: -3.3346229 -1.9699242 -1.9696821 -1.9690990 -1.9690990 :EIG00011: -1.9690421 -1.9690421 -1.9689370 -1.9689171 -1.9680596 :EIG00016: -1.9680141 -1.7317626 -1.7150905 -0.7946643 -0.6965979 :EIG00021: -0.5455801 -0.5455801 -0.5190499 -0.5105166 -0.5105166 :EIG00026: -0.4259855 -0.2543305 -0.1731333 0.2467260 0.2829753 :EIG00031: 0.2857286 0.3035818 0.3035818 0.3385470 0.3385470 :EIG00036: 0.3438514 0.3944027 0.4135565 0.4135565 0.4139186 :EIG00041: 0.4139186 0.4917984 0.5298702 0.5304479 0.5572868 :EIG00046: 0.5572868 0.5722583 0.6798125 0.7546913 0.7546913 :EIG00051: 0.7580590 0.7831246 0.8341956 0.8354175 0.8365048 :EIG00056: 0.8477053 0.8477053 0.8567480 0.8567480 0.8585292 :EIG00061: 0.8619960 0.8664988 0.8664988 0.8738429 0.8823543 :EIG00066: 0.8823543 0.8997754 0.9360193 0.9628937 0.9929396 :EIG00071: 1.0102552 1.0599443 1.0797294 1.0869657 1.0869657 :EIG00076: 1.1075676 1.1075676 1.1827975 1.2506615 1.2506615 :EIG00081: 1.2673681 1.3575368 1.4377950 1.4616498 1.4616498 :EIG00086: 1.5270134 1.5308838 1.5705351 1.5767323 1.5767323 :EIG00091: 1.6784640 1.6784640 1.6930453 1.7608925 1.8689495 :EIG00096: 1.9086275 1.9086275 1.9480357 1.9673840 1.9673840 :EIG00101: 1.9685474 1.9909414 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370236 0.421630 2.00000000 :BAN00039: 39 0.378733 0.441170 2.00000000 :BAN00040: 40 0.401078 0.442997 2.00000000 :BAN00041: 41 0.413577 0.460157 2.00000000 :BAN00042: 42 0.442250 0.496232 2.00000000 :BAN00043: 43 0.452368 0.529873 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98175189 :BAN00045: 45 0.496238 0.558787 1.93253610 :BAN00046: 46 0.498200 0.558787 1.90569734 :BAN00047: 47 0.516052 0.658411 0.09579074 :BAN00048: 48 0.519548 0.681874 0.08422393 :BAN00049: 49 0.595276 0.754691 0.00000000 :BAN00050: 50 0.595734 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835044 0.00000000 :BAN00052: 52 0.783125 0.836262 0.00000000 :BAN00053: 53 0.821913 0.841656 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1582 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.953434 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887931 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209526 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499040 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374169 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845570908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241987090 Ry :2S 001: 2S -59.165488920 Ry :2PP001: 2P* -50.867788217 Ry :2P 001: 2P -49.950357815 Ry :3S 001: 3S -5.834175057 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.316 0.000 0.000 -585.316 :1S 002: 1S -860.074071531 Ry :2S 002: 2S -108.206295398 Ry :2PP002: 2P* -96.562875049 Ry :2P 002: 2P -93.875587433 Ry :3S 002: 3S -12.963113952 Ry :3PP002: 3P* -9.052070599 Ry :3P 002: 3P -8.683018806 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545708415 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.723 0.000 0.000 -762.723 :1S 004: 1S -2844.676037994 Ry :2S 004: 2S -451.660206020 Ry :2PP004: 2P* -425.874514350 Ry :2P 004: 2P -395.509161442 Ry :3S 004: 3S -95.665002813 Ry :3PP004: 3P* -84.799046159 Ry :3P 004: 3P -78.880557448 Ry :3DD004: 3D* -59.858728017 Ry :3D 004: 3D -58.592568277 Ry :4S 004: 4S -18.370861281 Ry :4PP004: 4P* -14.374051148 Ry :4P 004: 4P -13.116287598 Ry :4DD004: 4D* -6.567867644 Ry :4D 004: 4D -6.349752232 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843581 0.000000 14883.132364 14888.975945 :RTO002: 2 39.259786 0.000000 34991.573262 35030.833048 :RTO003: 3 15.200794 0.000000 304.050008 319.250802 :RTO004: 4 321.195890 0.000000 350518.814643 350840.010533 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151868 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213481 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000021 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0002642 for atom 1 spin 1) 0.0000982 :BIG check (qbig,qrms,qtot) 0.881D-04 0.102D-03 0.982D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.350D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.186D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.176D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.378D+01 :INFO : Block 5 0.239D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9731 Expected 0.0174 Next 0.0177 All 0.9734 :INFO : Bounds 0.701D-01 0.200D+00 0.566D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 3.406 RED 0.973 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.701D-01 0.177D-01 :DIRP : |BROYD|= 0.211D-04 |PRATT|= 0.909D-04 ANGLE= 157.9 DEGREES :DIRB : |BROYD|= 0.807D-04 |PRATT|= 0.414D-03 ANGLE= 157.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234382 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.466 0.000 0.000 155.466 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.362 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.466 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.466000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.362000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE676:676. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.86525 *10**21 V / m**2 V20 TOT/SRF= 0.74933 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43262 0.00000 0.00000 -0.43262 0.00000 0.00000 0.00000 -0.43262 0.00000 0.00000 -0.43262 0.00000 0.00000 0.00000 0.86525 0.00000 0.00000 0.86525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.95246 *10**21 V / m**2 V20 TOT/SRF= -1.69088 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97623 0.00000 0.00000 0.97623 0.00000 0.00000 0.00000 0.97623 0.00000 0.00000 0.97623 0.00000 0.00000 0.00000 -1.95246 0.00000 0.00000 -1.95246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07862 *10**21 V / m**2 V20 TOT/SRF= 0.93412 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07862 0.00000 0.00000 1.07862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.37878 *10**21 V / m**2 V20 TOT/SRF= 2.92611 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68939 0.00000 0.00000 -1.68939 0.00000 0.00000 0.00000 -1.68939 0.00000 0.00000 -1.68939 0.00000 0.00000 0.00000 3.37878 0.00000 0.00000 3.37878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.779 0.000 0.000 740.779 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.098 0.000 0.000 884.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.381759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452902 -3.3452902 -3.3411862 -3.3411862 -3.3354944 :EIG00006: -3.3346225 -1.9699247 -1.9696826 -1.9690994 -1.9690994 :EIG00011: -1.9690425 -1.9690425 -1.9689375 -1.9689176 -1.9680599 :EIG00016: -1.9680145 -1.7317633 -1.7150912 -0.7946645 -0.6965981 :EIG00021: -0.5455808 -0.5455808 -0.5190505 -0.5105173 -0.5105173 :EIG00026: -0.4259859 -0.2543305 -0.1731333 0.2467257 0.2829753 :EIG00031: 0.2857283 0.3035816 0.3035816 0.3385472 0.3385472 :EIG00036: 0.3438511 0.3944024 0.4135564 0.4135564 0.4139188 :EIG00041: 0.4139188 0.4917988 0.5298695 0.5304481 0.5572870 :EIG00046: 0.5572870 0.5722577 0.6798124 0.7546912 0.7546912 :EIG00051: 0.7580587 0.7831242 0.8341947 0.8354171 0.8365047 :EIG00056: 0.8477044 0.8477044 0.8567472 0.8567472 0.8585284 :EIG00061: 0.8619954 0.8664980 0.8664980 0.8738421 0.8823534 :EIG00066: 0.8823534 0.8997748 0.9360187 0.9628932 0.9929393 :EIG00071: 1.0102546 1.0599443 1.0797292 1.0869655 1.0869655 :EIG00076: 1.1075673 1.1075673 1.1827973 1.2506614 1.2506614 :EIG00081: 1.2673681 1.3575365 1.4377950 1.4616496 1.4616496 :EIG00086: 1.5270135 1.5308835 1.5705354 1.5767324 1.5767324 :EIG00091: 1.6784638 1.6784638 1.6930454 1.7608924 1.8689496 :EIG00096: 1.9086276 1.9086276 1.9480356 1.9673838 1.9673838 :EIG00101: 1.9685472 1.9909410 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421630 2.00000000 :BAN00039: 39 0.378733 0.441170 2.00000000 :BAN00040: 40 0.401078 0.442997 2.00000000 :BAN00041: 41 0.413577 0.460157 2.00000000 :BAN00042: 42 0.442251 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529872 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98175142 :BAN00045: 45 0.496238 0.558788 1.93253570 :BAN00046: 46 0.498200 0.558788 1.90569633 :BAN00047: 47 0.516052 0.658411 0.09579151 :BAN00048: 48 0.519548 0.681874 0.08422504 :BAN00049: 49 0.595276 0.754691 0.00000000 :BAN00050: 50 0.595734 0.754691 0.00000000 :BAN00051: 51 0.744149 0.835043 0.00000000 :BAN00052: 52 0.783124 0.836261 0.00000000 :BAN00053: 53 0.821913 0.841655 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1582 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.953801 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887935 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209527 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499041 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374152 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845595968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241988127 Ry :2S 001: 2S -59.165490130 Ry :2PP001: 2P* -50.867789422 Ry :2P 001: 2P -49.950359019 Ry :3S 001: 3S -5.834175453 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.314 0.000 0.000 -585.314 :1S 002: 1S -860.074072298 Ry :2S 002: 2S -108.206296021 Ry :2PP002: 2P* -96.562875696 Ry :2P 002: 2P -93.875588076 Ry :3S 002: 3S -12.963114395 Ry :3PP002: 3P* -9.052071042 Ry :3P 002: 3P -8.683019246 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545707935 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.735 0.000 0.000 -762.735 :1S 004: 1S -2844.676039258 Ry :2S 004: 2S -451.660207255 Ry :2PP004: 2P* -425.874515590 Ry :2P 004: 2P -395.509162681 Ry :3S 004: 3S -95.665003979 Ry :3PP004: 3P* -84.799047328 Ry :3P 004: 3P -78.880558614 Ry :3DD004: 3D* -59.858729193 Ry :3D 004: 3D -58.592569452 Ry :4S 004: 4S -18.370862306 Ry :4PP004: 4P* -14.374052165 Ry :4P 004: 4P -13.116288605 Ry :4DD004: 4D* -6.567868628 Ry :4D 004: 4D -6.349753213 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843575 0.000000 14883.132425 14888.976000 :RTO002: 2 39.259794 0.000000 34991.573313 35030.833106 :RTO003: 3 15.200792 0.000000 304.050007 319.250799 :RTO004: 4 321.195915 0.000000 350518.814758 350840.010673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213470 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0002696 for atom 1 spin 1) 0.0001006 :BIG check (qbig,qrms,qtot) 0.899D-04 0.104D-03 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.356D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.189D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.520D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.416D+01 :INFO : Block 5 0.249D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0166 Expected 0.0177 Next 0.0131 All 1.0165 :INFO : Bounds 0.690D-01 0.200D+00 0.760D+01 0.690D-01 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 1.017 PRED 0.018 NEXT 0.013 :INFO : DMIXM and Projections 0.690D-01 0.131D-01 :DIRP : |BROYD|= 0.251D-04 |PRATT|= 0.929D-04 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.842D-04 |PRATT|= 0.414D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965143 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.465 0.000 0.000 155.465 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.363 0.000 0.000 121.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.465 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.465000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.363000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE677:677. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55273E+00 :EFG001: EFG = 0.86590 *10**21 V / m**2 V20 TOT/SRF= 0.74989 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43295 0.00000 0.00000 -0.43295 0.00000 0.00000 0.00000 -0.43295 0.00000 0.00000 -0.43295 0.00000 0.00000 0.00000 0.86590 0.00000 0.00000 0.86590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.95223 *10**21 V / m**2 V20 TOT/SRF= -1.69068 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97611 0.00000 0.00000 0.97611 0.00000 0.00000 0.00000 0.97611 0.00000 0.00000 0.97611 0.00000 0.00000 0.00000 -1.95223 0.00000 0.00000 -1.95223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.07861 *10**21 V / m**2 V20 TOT/SRF= 0.93411 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07861 0.00000 0.00000 1.07861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89535E-01 :EFG004: EFG = 3.37861 *10**21 V / m**2 V20 TOT/SRF= 2.92596 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 3.37861 0.00000 0.00000 3.37861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.745 0.000 0.000 740.745 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.105 0.000 0.000 884.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583680E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583680E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :DEN : DENSITY INTEGRALS = -19163.381677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28851 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19778 -0.83430 v5,v5c,v5x -1.04908 -0.28851 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452895 -3.3452895 -3.3411856 -3.3411856 -3.3354946 :EIG00006: -3.3346228 -1.9699235 -1.9696814 -1.9690984 -1.9690984 :EIG00011: -1.9690415 -1.9690415 -1.9689363 -1.9689164 -1.9680591 :EIG00016: -1.9680136 -1.7317640 -1.7150919 -0.7946656 -0.6965993 :EIG00021: -0.5455814 -0.5455814 -0.5190512 -0.5105179 -0.5105179 :EIG00026: -0.4259866 -0.2543298 -0.1731325 0.2467252 0.2829755 :EIG00031: 0.2857273 0.3035805 0.3035805 0.3385475 0.3385475 :EIG00036: 0.3438513 0.3944030 0.4135553 0.4135553 0.4139193 :EIG00041: 0.4139193 0.4917989 0.5298703 0.5304482 0.5572873 :EIG00046: 0.5572873 0.5722583 0.6798123 0.7546916 0.7546916 :EIG00051: 0.7580584 0.7831238 0.8341938 0.8354177 0.8365047 :EIG00056: 0.8477037 0.8477037 0.8567464 0.8567464 0.8585276 :EIG00061: 0.8619947 0.8664972 0.8664972 0.8738413 0.8823527 :EIG00066: 0.8823527 0.8997743 0.9360181 0.9628927 0.9929390 :EIG00071: 1.0102540 1.0599442 1.0797288 1.0869654 1.0869654 :EIG00076: 1.1075670 1.1075670 1.1827969 1.2506612 1.2506612 :EIG00081: 1.2673679 1.3575366 1.4377951 1.4616495 1.4616495 :EIG00086: 1.5270141 1.5308832 1.5705360 1.5767324 1.5767324 :EIG00091: 1.6784634 1.6784634 1.6930456 1.7608925 1.8689496 :EIG00096: 1.9086277 1.9086277 1.9480354 1.9673837 1.9673837 :EIG00101: 1.9685469 1.9909406 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370235 0.421629 2.00000000 :BAN00039: 39 0.378734 0.441170 2.00000000 :BAN00040: 40 0.401077 0.442997 2.00000000 :BAN00041: 41 0.413576 0.460157 2.00000000 :BAN00042: 42 0.442251 0.496233 2.00000000 :BAN00043: 43 0.452367 0.529873 2.00000000 :BAN00044: 44 0.460519 0.547794 1.98175198 :BAN00045: 45 0.496238 0.558788 1.93253582 :BAN00046: 46 0.498201 0.558788 1.90569726 :BAN00047: 47 0.516052 0.658412 0.09579074 :BAN00048: 48 0.519549 0.681874 0.08422420 :BAN00049: 49 0.595276 0.754692 0.00000000 :BAN00050: 50 0.595734 0.754692 0.00000000 :BAN00051: 51 0.744150 0.835043 0.00000000 :BAN00052: 52 0.783124 0.836261 0.00000000 :BAN00053: 53 0.821912 0.841654 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4216 6.1997 0.0260 2.1175 4.3042 0.0000 1.3102 1.2910 1.1582 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1278 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.953526 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.887996 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209524 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374100 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845586924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241988331 Ry :2S 001: 2S -59.165489844 Ry :2PP001: 2P* -50.867789197 Ry :2P 001: 2P -49.950358789 Ry :3S 001: 3S -5.834175107 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.291 0.000 0.000 -585.291 :1S 002: 1S -860.074072000 Ry :2S 002: 2S -108.206295481 Ry :2PP002: 2P* -96.562875198 Ry :2P 002: 2P -93.875587572 Ry :3S 002: 3S -12.963113386 Ry :3PP002: 3P* -9.052070030 Ry :3P 002: 3P -8.683018226 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545709401 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.741 0.000 0.000 -762.741 :1S 004: 1S -2844.676041148 Ry :2S 004: 2S -451.660208903 Ry :2PP004: 2P* -425.874517288 Ry :2P 004: 2P -395.509164361 Ry :3S 004: 3S -95.665005237 Ry :3PP004: 3P* -84.799048606 Ry :3P 004: 3P -78.880559873 Ry :3DD004: 3D* -59.858730501 Ry :3D 004: 3D -58.592570753 Ry :4S 004: 4S -18.370863276 Ry :4PP004: 4P* -14.374053129 Ry :4P 004: 4P -13.116289558 Ry :4DD004: 4D* -6.567869560 Ry :4D 004: 4D -6.349754141 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843576 0.000000 14883.132672 14888.976247 :RTO002: 2 39.259769 0.000000 34991.573391 35030.833160 :RTO003: 3 15.200794 0.000000 304.050006 319.250800 :RTO004: 4 321.195925 0.000000 350518.815294 350840.011219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235640 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965143 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000120 :DIS : CHARGE DISTANCE ( 0.0002686 for atom 1 spin 1) 0.0000989 :BIG check (qbig,qrms,qtot) 0.895D-04 0.103D-03 0.989D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.352D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.187D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.514D+01 :INFO : Block 5 0.318D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9878 Expected 0.0131 Next 0.2146 All 0.9869 :INFO : Bounds 0.699D-01 0.200D+00 0.466D+00 0.699D-01 :DIRM : MEMORY 8/8 RESCALE 3.893 RED 0.988 PRED 0.013 NEXT 0.215 :INFO : DMIXM and Projections 0.699D-01 0.215D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.104D-03 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.484D-02 |PRATT|= 0.417D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.454 0.000 0.000 155.454 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.364 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.454 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.364000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE678:678. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.87867 *10**21 V / m**2 V20 TOT/SRF= 0.76095 -0.03419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43934 0.00000 0.00000 -0.43934 0.00000 0.00000 0.00000 -0.43934 0.00000 0.00000 -0.43934 0.00000 0.00000 0.00000 0.87867 0.00000 0.00000 0.87867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92354 *10**21 V / m**2 V20 TOT/SRF= -1.66583 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96177 0.00000 0.00000 0.96177 0.00000 0.00000 0.00000 0.96177 0.00000 0.00000 0.96177 0.00000 0.00000 0.00000 -1.92354 0.00000 0.00000 -1.92354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07926 *10**21 V / m**2 V20 TOT/SRF= 0.93467 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 1.07926 0.00000 0.00000 1.07926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89545E-01 :EFG004: EFG = 3.38920 *10**21 V / m**2 V20 TOT/SRF= 2.93513 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69460 0.00000 0.00000 -1.69460 0.00000 0.00000 0.00000 -1.69460 0.00000 0.00000 -1.69460 0.00000 0.00000 0.00000 3.38920 0.00000 0.00000 3.38920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.272 0.000 0.000 740.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.312 0.000 0.000 883.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986695E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653733E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653733E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216106E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216106E-02 :DEN : DENSITY INTEGRALS = -19163.389607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04908 -0.28846 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452472 -3.3452472 -3.3411430 -3.3411430 -3.3355125 :EIG00006: -3.3346407 -1.9698697 -1.9696276 -1.9690513 -1.9690513 :EIG00011: -1.9689944 -1.9689944 -1.9688824 -1.9688625 -1.9680145 :EIG00016: -1.9679691 -1.7317473 -1.7150752 -0.7946569 -0.6965903 :EIG00021: -0.5455646 -0.5455646 -0.5190413 -0.5105008 -0.5105008 :EIG00026: -0.4259766 -0.2543196 -0.1731173 0.2467378 0.2829784 :EIG00031: 0.2857372 0.3035902 0.3035902 0.3385480 0.3385480 :EIG00036: 0.3438684 0.3944292 0.4135641 0.4135641 0.4139233 :EIG00041: 0.4139233 0.4917883 0.5299161 0.5304427 0.5572856 :EIG00046: 0.5572856 0.5722958 0.6798189 0.7547005 0.7547005 :EIG00051: 0.7580674 0.7831346 0.8342159 0.8354443 0.8365112 :EIG00056: 0.8477269 0.8477269 0.8567645 0.8567645 0.8585484 :EIG00061: 0.8620085 0.8665165 0.8665165 0.8738607 0.8823768 :EIG00066: 0.8823768 0.8997876 0.9360339 0.9629055 0.9929459 :EIG00071: 1.0102693 1.0599452 1.0797319 1.0869726 1.0869726 :EIG00076: 1.1075754 1.1075754 1.1828041 1.2506699 1.2506699 :EIG00081: 1.2673694 1.3575472 1.4377996 1.4616582 1.4616582 :EIG00086: 1.5270180 1.5308905 1.5705313 1.5767294 1.5767294 :EIG00091: 1.6784734 1.6784734 1.6930495 1.7608976 1.8689488 :EIG00096: 1.9086251 1.9086251 1.9480422 1.9673912 1.9673912 :EIG00101: 1.9685560 1.9909528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370248 0.421639 2.00000000 :BAN00039: 39 0.378741 0.441170 2.00000000 :BAN00040: 40 0.401087 0.442992 2.00000000 :BAN00041: 41 0.413584 0.460173 2.00000000 :BAN00042: 42 0.442251 0.496222 2.00000000 :BAN00043: 43 0.452379 0.529919 2.00000000 :BAN00044: 44 0.460529 0.547790 1.98177839 :BAN00045: 45 0.496265 0.558786 1.93255433 :BAN00046: 46 0.498210 0.558786 1.90575139 :BAN00047: 47 0.516080 0.658423 0.09574913 :BAN00048: 48 0.519560 0.681883 0.08416677 :BAN00049: 49 0.595297 0.754701 0.00000000 :BAN00050: 50 0.595754 0.754701 0.00000000 :BAN00051: 51 0.744159 0.835062 0.00000000 :BAN00052: 52 0.783135 0.836283 0.00000000 :BAN00053: 53 0.821929 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4217 6.1996 0.0260 2.1175 4.3042 0.0000 1.3103 1.2907 1.1581 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1277 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.934116 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5872 0.3954 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.888937 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209432 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499023 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.374614 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843704759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.772689692 = 26.216259238 sum_i Sigma_oo(i)*n(i)/2= 82.1472807913 *n/2= 82.0641415696 :EORB -0.630831845916 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241934484 Ry :2S 001: 2S -59.165425855 Ry :2PP001: 2P* -50.867725759 Ry :2P 001: 2P -49.950295315 Ry :3S 001: 3S -5.834149650 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.000 0.000 0.000 -585.000 :1S 002: 1S -860.073992740 Ry :2S 002: 2S -108.206225297 Ry :2PP002: 2P* -96.562803410 Ry :2P 002: 2P -93.875515990 Ry :3S 002: 3S -12.963062181 Ry :3PP002: 3P* -9.052019030 Ry :3P 002: 3P -8.682967584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545706334 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.022 0.000 0.000 -762.022 :1S 004: 1S -2844.676016636 Ry :2S 004: 2S -451.660182966 Ry :2PP004: 2P* -425.874491649 Ry :2P 004: 2P -395.509138614 Ry :3S 004: 3S -95.664977227 Ry :3PP004: 3P* -84.799020678 Ry :3P 004: 3P -78.880531896 Ry :3DD004: 3D* -59.858702723 Ry :3D 004: 3D -58.592542949 Ry :4S 004: 4S -18.370837020 Ry :4PP004: 4P* -14.374027105 Ry :4P 004: 4P -13.116263801 Ry :4DD004: 4D* -6.567844474 Ry :4D 004: 4D -6.349729153 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843830 0.000000 14883.133958 14888.977788 :RTO002: 2 39.259056 0.000000 34991.573396 35030.832452 :RTO003: 3 15.200819 0.000000 304.050006 319.250825 :RTO004: 4 321.195342 0.000000 350518.819078 350840.014420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000399 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000180 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0000412 for atom 1 spin 1) 0.0000289 :BIG check (qbig,qrms,qtot) 0.137D-04 0.220D-04 0.289D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10863 DISTAN 0.947D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.351D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.308D+01 :INFO : Block 5 0.254D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.2322 Expected 0.2146 Next 0.9936 All 0.1937 :INFO : Bounds 0.140D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 0.232 PRED 0.215 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.552D-04 |PRATT|= 0.395D-04 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.116D-03 ANGLE= 13.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467788 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965305 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.431884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.272 0.000 0.000 155.272 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.290 0.000 0.000 121.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.272 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.290000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE679:679. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.87807 *10**21 V / m**2 V20 TOT/SRF= 0.76043 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43904 0.00000 0.00000 -0.43904 0.00000 0.00000 0.00000 -0.43904 0.00000 0.00000 -0.43904 0.00000 0.00000 0.00000 0.87807 0.00000 0.00000 0.87807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92355 *10**21 V / m**2 V20 TOT/SRF= -1.66584 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96177 0.00000 0.00000 0.96177 0.00000 0.00000 0.00000 0.96177 0.00000 0.00000 0.96177 0.00000 0.00000 0.00000 -1.92355 0.00000 0.00000 -1.92355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07931 *10**21 V / m**2 V20 TOT/SRF= 0.93471 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 -0.53966 0.00000 0.00000 -0.53966 0.00000 0.00000 0.00000 1.07931 0.00000 0.00000 1.07931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89546E-01 :EFG004: EFG = 3.38892 *10**21 V / m**2 V20 TOT/SRF= 2.93489 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69446 0.00000 0.00000 -1.69446 0.00000 0.00000 0.00000 -1.69446 0.00000 0.00000 -1.69446 0.00000 0.00000 0.00000 3.38892 0.00000 0.00000 3.38892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.372 0.000 0.000 740.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.489 0.000 0.000 883.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653747E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216115E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216115E-02 :DEN : DENSITY INTEGRALS = -19163.389211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04908 -0.28846 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452463 -3.3452463 -3.3411422 -3.3411422 -3.3355127 :EIG00006: -3.3346409 -1.9698723 -1.9696302 -1.9690539 -1.9690539 :EIG00011: -1.9689970 -1.9689970 -1.9688850 -1.9688651 -1.9680171 :EIG00016: -1.9679717 -1.7317479 -1.7150758 -0.7946561 -0.6965891 :EIG00021: -0.5455648 -0.5455648 -0.5190417 -0.5105011 -0.5105011 :EIG00026: -0.4259768 -0.2543200 -0.1731173 0.2467385 0.2829789 :EIG00031: 0.2857382 0.3035909 0.3035909 0.3385478 0.3385478 :EIG00036: 0.3438687 0.3944294 0.4135649 0.4135649 0.4139230 :EIG00041: 0.4139230 0.4917878 0.5299167 0.5304426 0.5572854 :EIG00046: 0.5572854 0.5722963 0.6798195 0.7547008 0.7547008 :EIG00051: 0.7580674 0.7831342 0.8342146 0.8354443 0.8365107 :EIG00056: 0.8477257 0.8477257 0.8567635 0.8567635 0.8585474 :EIG00061: 0.8620078 0.8665153 0.8665153 0.8738596 0.8823754 :EIG00066: 0.8823754 0.8997879 0.9360327 0.9629053 0.9929450 :EIG00071: 1.0102692 1.0599447 1.0797324 1.0869726 1.0869726 :EIG00076: 1.1075750 1.1075750 1.1828042 1.2506701 1.2506701 :EIG00081: 1.2673693 1.3575473 1.4378001 1.4616582 1.4616582 :EIG00086: 1.5270177 1.5308907 1.5705308 1.5767291 1.5767291 :EIG00091: 1.6784738 1.6784738 1.6930489 1.7608975 1.8689484 :EIG00096: 1.9086248 1.9086248 1.9480421 1.9673914 1.9673914 :EIG00101: 1.9685558 1.9909527 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370249 0.421640 2.00000000 :BAN00039: 39 0.378741 0.441170 2.00000000 :BAN00040: 40 0.401088 0.442992 2.00000000 :BAN00041: 41 0.413585 0.460173 2.00000000 :BAN00042: 42 0.442251 0.496222 2.00000000 :BAN00043: 43 0.452379 0.529919 2.00000000 :BAN00044: 44 0.460530 0.547791 1.98177857 :BAN00045: 45 0.496266 0.558786 1.93255507 :BAN00046: 46 0.498210 0.558786 1.90575196 :BAN00047: 47 0.516080 0.658423 0.09574862 :BAN00048: 48 0.519560 0.681884 0.08416578 :BAN00049: 49 0.595297 0.754701 0.00000000 :BAN00050: 50 0.595754 0.754701 0.00000000 :BAN00051: 51 0.744160 0.835061 0.00000000 :BAN00052: 52 0.783134 0.836281 0.00000000 :BAN00053: 53 0.821928 0.841675 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2009 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1290 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.890558 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.899614 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421295 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207418 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498859 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.359475 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846049569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241931179 Ry :2S 001: 2S -59.165423572 Ry :2PP001: 2P* -50.867723319 Ry :2P 001: 2P -49.950292890 Ry :3S 001: 3S -5.834149063 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.060 0.000 0.000 -585.060 :1S 002: 1S -860.074001381 Ry :2S 002: 2S -108.206232550 Ry :2PP002: 2P* -96.562810951 Ry :2P 002: 2P -93.875523494 Ry :3S 002: 3S -12.963065004 Ry :3PP002: 3P* -9.052021814 Ry :3P 002: 3P -8.682970285 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545703371 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.180 0.000 0.000 -762.180 :1S 004: 1S -2844.676019384 Ry :2S 004: 2S -451.660185746 Ry :2PP004: 2P* -425.874494423 Ry :2P 004: 2P -395.509141390 Ry :3S 004: 3S -95.664979976 Ry :3PP004: 3P* -84.799023431 Ry :3P 004: 3P -78.880534639 Ry :3DD004: 3D* -59.858705484 Ry :3D 004: 3D -58.592545708 Ry :4S 004: 4S -18.370839148 Ry :4PP004: 4P* -14.374029192 Ry :4P 004: 4P -13.116265834 Ry :4DD004: 4D* -6.567846389 Ry :4D 004: 4D -6.349731049 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843490 0.000000 14883.133640 14888.977130 :RTO002: 2 39.258836 0.000000 34991.573420 35030.832256 :RTO003: 3 15.200787 0.000000 304.050005 319.250792 :RTO004: 4 321.194483 0.000000 350518.818585 350840.013068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212949 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467788 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965305 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001301 :DIS : CHARGE DISTANCE ( 0.0007807 for atom 1 spin 1) 0.0003465 :BIG check (qbig,qrms,qtot) 0.260D-03 0.320D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10867 DISTAN 0.518D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.234D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.290D+01 :INFO : Block 5 0.225D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 6.0967 Expected 0.9936 Next 0.1508 All 6.5426 :INFO : Bounds 0.503D-01 0.200D+00 0.663D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 6.097 PRED 0.994 NEXT 0.151 :INFO : DMIXM and Projections 0.503D-01 0.151D+00 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.107D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.692D-04 |PRATT|= 0.379D-03 ANGLE= 80.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467801 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213472 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965312 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.312 0.000 0.000 155.312 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.309 0.000 0.000 121.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.312 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.312000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.309000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE680:680. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.87834 *10**21 V / m**2 V20 TOT/SRF= 0.76067 -0.03419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43917 0.00000 0.00000 -0.43917 0.00000 0.00000 0.00000 -0.43917 0.00000 0.00000 -0.43917 0.00000 0.00000 0.00000 0.87834 0.00000 0.00000 0.87834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92359 *10**21 V / m**2 V20 TOT/SRF= -1.66588 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96179 0.00000 0.00000 0.96179 0.00000 0.00000 0.00000 0.96179 0.00000 0.00000 0.96179 0.00000 0.00000 0.00000 -1.92359 0.00000 0.00000 -1.92359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07928 *10**21 V / m**2 V20 TOT/SRF= 0.93469 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 1.07928 0.00000 0.00000 1.07928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89545E-01 :EFG004: EFG = 3.38903 *10**21 V / m**2 V20 TOT/SRF= 2.93499 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69452 0.00000 0.00000 -1.69452 0.00000 0.00000 0.00000 -1.69452 0.00000 0.00000 -1.69452 0.00000 0.00000 0.00000 3.38903 0.00000 0.00000 3.38903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.311 0.000 0.000 740.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.411 0.000 0.000 883.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653741E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653741E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :DEN : DENSITY INTEGRALS = -19163.389389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04907 -0.28846 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452452 -3.3452452 -3.3411410 -3.3411410 -3.3355107 :EIG00006: -3.3346389 -1.9698713 -1.9696291 -1.9690528 -1.9690528 :EIG00011: -1.9689959 -1.9689959 -1.9688839 -1.9688640 -1.9680160 :EIG00016: -1.9679706 -1.7317482 -1.7150761 -0.7946571 -0.6965904 :EIG00021: -0.5455653 -0.5455653 -0.5190420 -0.5105016 -0.5105016 :EIG00026: -0.4259772 -0.2543195 -0.1731171 0.2467379 0.2829791 :EIG00031: 0.2857371 0.3035900 0.3035900 0.3385488 0.3385488 :EIG00036: 0.3438690 0.3944306 0.4135641 0.4135641 0.4139239 :EIG00041: 0.4139239 0.4917895 0.5299178 0.5304437 0.5572868 :EIG00046: 0.5572868 0.5722975 0.6798192 0.7547013 0.7547013 :EIG00051: 0.7580674 0.7831341 0.8342145 0.8354450 0.8365110 :EIG00056: 0.8477256 0.8477256 0.8567634 0.8567634 0.8585473 :EIG00061: 0.8620077 0.8665152 0.8665152 0.8738595 0.8823755 :EIG00066: 0.8823755 0.8997872 0.9360329 0.9629050 0.9929452 :EIG00071: 1.0102687 1.0599453 1.0797319 1.0869726 1.0869726 :EIG00076: 1.1075750 1.1075750 1.1828040 1.2506699 1.2506699 :EIG00081: 1.2673693 1.3575473 1.4378000 1.4616581 1.4616581 :EIG00086: 1.5270184 1.5308903 1.5705313 1.5767296 1.5767296 :EIG00091: 1.6784733 1.6784733 1.6930498 1.7608977 1.8689487 :EIG00096: 1.9086251 1.9086251 1.9480420 1.9673912 1.9673912 :EIG00101: 1.9685558 1.9909526 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370249 0.421639 2.00000000 :BAN00039: 39 0.378742 0.441172 2.00000000 :BAN00040: 40 0.401087 0.442993 2.00000000 :BAN00041: 41 0.413584 0.460174 2.00000000 :BAN00042: 42 0.442253 0.496224 2.00000000 :BAN00043: 43 0.452379 0.529920 2.00000000 :BAN00044: 44 0.460529 0.547791 1.98177855 :BAN00045: 45 0.496267 0.558787 1.93255359 :BAN00046: 46 0.498212 0.558787 1.90575138 :BAN00047: 47 0.516081 0.658424 0.09574923 :BAN00048: 48 0.519561 0.681883 0.08416725 :BAN00049: 49 0.595298 0.754701 0.00000000 :BAN00050: 50 0.595756 0.754701 0.00000000 :BAN00051: 51 0.744160 0.835061 0.00000000 :BAN00052: 52 0.783134 0.836281 0.00000000 :BAN00053: 53 0.821928 0.841675 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04181 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048691 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2009 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1290 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.890864 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.899707 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207420 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498859 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.359397 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846007861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241930900 Ry :2S 001: 2S -59.165422866 Ry :2PP001: 2P* -50.867722680 Ry :2P 001: 2P -49.950292245 Ry :3S 001: 3S -5.834147671 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.025 0.000 0.000 -585.025 :1S 002: 1S -860.073997554 Ry :2S 002: 2S -108.206229328 Ry :2PP002: 2P* -96.562807599 Ry :2P 002: 2P -93.875520159 Ry :3S 002: 3S -12.963063840 Ry :3PP002: 3P* -9.052020667 Ry :3P 002: 3P -8.682969177 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545705491 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.110 0.000 0.000 -762.110 :1S 004: 1S -2844.676018788 Ry :2S 004: 2S -451.660185131 Ry :2PP004: 2P* -425.874493811 Ry :2P 004: 2P -395.509140778 Ry :3S 004: 3S -95.664979365 Ry :3PP004: 3P* -84.799022819 Ry :3P 004: 3P -78.880534032 Ry :3DD004: 3D* -59.858704870 Ry :3D 004: 3D -58.592545094 Ry :4S 004: 4S -18.370838808 Ry :4PP004: 4P* -14.374028870 Ry :4P 004: 4P -13.116265536 Ry :4DD004: 4D* -6.567846142 Ry :4D 004: 4D -6.349730811 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843478 0.000000 14883.133803 14888.977281 :RTO002: 2 39.258839 0.000000 34991.573430 35030.832269 :RTO003: 3 15.200791 0.000000 304.050005 319.250797 :RTO004: 4 321.194456 0.000000 350518.818856 350840.013312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467801 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213472 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965312 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004296 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001303 :DIS : CHARGE DISTANCE ( 0.0007724 for atom 1 spin 1) 0.0003423 :BIG check (qbig,qrms,qtot) 0.257D-03 0.316D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10864 DISTAN 0.513D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.232D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9901 Expected 0.1508 Next 0.1178 All 0.9893 :INFO : Bounds 0.509D-01 0.200D+00 0.849D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.728 RED 0.990 PRED 0.151 NEXT 0.118 :INFO : DMIXM and Projections 0.509D-01 0.118D+00 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.106D-03 ANGLE= 110.6 DEGREES :DIRB : |BROYD|= 0.509D-03 |PRATT|= 0.379D-03 ANGLE= 100.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.286 0.000 0.000 155.286 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.301 0.000 0.000 121.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.286 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.286000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.301000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE681:681. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55269E+00 :EFG001: EFG = 0.87659 *10**21 V / m**2 V20 TOT/SRF= 0.75915 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43829 0.00000 0.00000 -0.43829 0.00000 0.00000 0.00000 -0.43829 0.00000 0.00000 -0.43829 0.00000 0.00000 0.00000 0.87659 0.00000 0.00000 0.87659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92297 *10**21 V / m**2 V20 TOT/SRF= -1.66534 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96149 0.00000 0.00000 0.96149 0.00000 0.00000 0.00000 0.96149 0.00000 0.00000 0.96149 0.00000 0.00000 0.00000 -1.92297 0.00000 0.00000 -1.92297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07951 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89550E-01 :EFG004: EFG = 3.38844 *10**21 V / m**2 V20 TOT/SRF= 2.93447 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69422 0.00000 0.00000 -1.69422 0.00000 0.00000 0.00000 -1.69422 0.00000 0.00000 -1.69422 0.00000 0.00000 0.00000 3.38844 0.00000 0.00000 3.38844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.728 0.000 0.000 740.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.932 0.000 0.000 883.932 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :DEN : DENSITY INTEGRALS = -19163.388471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28847 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04908 -0.28847 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452519 -3.3452519 -3.3411478 -3.3411478 -3.3355246 :EIG00006: -3.3346527 -1.9698773 -1.9696352 -1.9690589 -1.9690589 :EIG00011: -1.9690020 -1.9690020 -1.9688899 -1.9688700 -1.9680223 :EIG00016: -1.9679768 -1.7317451 -1.7150729 -0.7946498 -0.6965818 :EIG00021: -0.5455613 -0.5455613 -0.5190393 -0.5104975 -0.5104975 :EIG00026: -0.4259740 -0.2543230 -0.1731184 0.2467424 0.2829771 :EIG00031: 0.2857450 0.3035968 0.3035968 0.3385420 0.3385420 :EIG00036: 0.3438670 0.3944226 0.4135698 0.4135698 0.4139174 :EIG00041: 0.4139174 0.4917774 0.5299111 0.5304360 0.5572777 :EIG00046: 0.5572777 0.5722901 0.6798216 0.7546983 0.7546983 :EIG00051: 0.7580681 0.7831357 0.8342159 0.8354409 0.8365093 :EIG00056: 0.8477272 0.8477272 0.8567651 0.8567651 0.8585493 :EIG00061: 0.8620091 0.8665165 0.8665165 0.8738613 0.8823765 :EIG00066: 0.8823765 0.8997925 0.9360317 0.9629078 0.9929442 :EIG00071: 1.0102729 1.0599417 1.0797354 1.0869729 1.0869729 :EIG00076: 1.1075755 1.1075755 1.1828060 1.2506714 1.2506714 :EIG00081: 1.2673695 1.3575473 1.4378012 1.4616590 1.4616590 :EIG00086: 1.5270136 1.5308935 1.5705272 1.5767262 1.5767262 :EIG00091: 1.6784768 1.6784768 1.6930438 1.7608968 1.8689466 :EIG00096: 1.9086229 1.9086229 1.9480428 1.9673925 1.9673925 :EIG00101: 1.9685562 1.9909534 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370247 0.421647 2.00000000 :BAN00039: 39 0.378735 0.441163 2.00000000 :BAN00040: 40 0.401093 0.442983 2.00000000 :BAN00041: 41 0.413590 0.460165 2.00000000 :BAN00042: 42 0.442243 0.496211 2.00000000 :BAN00043: 43 0.452380 0.529914 2.00000000 :BAN00044: 44 0.460530 0.547786 1.98177923 :BAN00045: 45 0.496259 0.558779 1.93256409 :BAN00046: 46 0.498203 0.558779 1.90575645 :BAN00047: 47 0.516076 0.658421 0.09574418 :BAN00048: 48 0.519553 0.681885 0.08415605 :BAN00049: 49 0.595290 0.754698 0.00000000 :BAN00050: 50 0.595747 0.754698 0.00000000 :BAN00051: 51 0.744157 0.835063 0.00000000 :BAN00052: 52 0.783136 0.836283 0.00000000 :BAN00053: 53 0.821930 0.841676 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2010 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1291 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.888361 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.899083 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421280 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207401 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498856 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.359959 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846242944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241929753 Ry :2S 001: 2S -59.165425026 Ry :2PP001: 2P* -50.867724303 Ry :2P 001: 2P -49.950293919 Ry :3S 001: 3S -5.834156384 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.264 0.000 0.000 -585.264 :1S 002: 1S -860.074021552 Ry :2S 002: 2S -108.206249504 Ry :2PP002: 2P* -96.562828605 Ry :2P 002: 2P -93.875541058 Ry :3S 002: 3S -12.963070585 Ry :3PP002: 3P* -9.052027299 Ry :3P 002: 3P -8.682975559 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545691620 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.580 0.000 0.000 -762.580 :1S 004: 1S -2844.676021079 Ry :2S 004: 2S -451.660187636 Ry :2PP004: 2P* -425.874496274 Ry :2P 004: 2P -395.509143256 Ry :3S 004: 3S -95.664981989 Ry :3PP004: 3P* -84.799025447 Ry :3P 004: 3P -78.880536639 Ry :3DD004: 3D* -59.858707501 Ry :3D 004: 3D -58.592547722 Ry :4S 004: 4S -18.370839824 Ry :4PP004: 4P* -14.374029771 Ry :4P 004: 4P -13.116266293 Ry :4DD004: 4D* -6.567846575 Ry :4D 004: 4D -6.349731194 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843570 0.000000 14883.132610 14888.976180 :RTO002: 2 39.258801 0.000000 34991.573337 35030.832137 :RTO003: 3 15.200767 0.000000 304.050003 319.250770 :RTO004: 4 321.194610 0.000000 350518.816896 350840.011505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212798 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004721 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000548 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001306 :DIS : CHARGE DISTANCE ( 0.0008320 for atom 1 spin 1) 0.0003724 :BIG check (qbig,qrms,qtot) 0.277D-03 0.342D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10879 DISTAN 0.552D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.250D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0776 Expected 0.1178 Next 0.0902 All 1.0797 :INFO : Bounds 0.471D-01 0.200D+00 0.111D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 3.693 RED 1.078 PRED 0.118 NEXT 0.090 :INFO : DMIXM and Projections 0.471D-01 0.902D-01 :DIRP : |BROYD|= 0.902D-04 |PRATT|= 0.105D-03 ANGLE= 121.6 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.379D-03 ANGLE= 106.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235280 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.464 0.000 0.000 155.464 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.352 0.000 0.000 121.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.464 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.464000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.352000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE682:682. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.87585 *10**21 V / m**2 V20 TOT/SRF= 0.75851 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43793 0.00000 0.00000 -0.43793 0.00000 0.00000 0.00000 -0.43793 0.00000 0.00000 -0.43793 0.00000 0.00000 0.00000 0.87585 0.00000 0.00000 0.87585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92298 *10**21 V / m**2 V20 TOT/SRF= -1.66535 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96149 0.00000 0.00000 0.96149 0.00000 0.00000 0.00000 0.96149 0.00000 0.00000 0.96149 0.00000 0.00000 0.00000 -1.92298 0.00000 0.00000 -1.92298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.07961 *10**21 V / m**2 V20 TOT/SRF= 0.93497 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07961 0.00000 0.00000 1.07961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89553E-01 :EFG004: EFG = 3.38840 *10**21 V / m**2 V20 TOT/SRF= 2.93444 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69420 0.00000 0.00000 -1.69420 0.00000 0.00000 0.00000 -1.69420 0.00000 0.00000 -1.69420 0.00000 0.00000 0.00000 3.38840 0.00000 0.00000 3.38840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.860 0.000 0.000 740.860 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.067 0.000 0.000 884.067 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :DEN : DENSITY INTEGRALS = -19163.388707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28847 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83430 v5,v5c,v5x -1.04909 -0.28847 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452531 -3.3452531 -3.3411489 -3.3411489 -3.3355288 :EIG00006: -3.3346569 -1.9698774 -1.9696352 -1.9690588 -1.9690588 :EIG00011: -1.9690019 -1.9690019 -1.9688899 -1.9688700 -1.9680222 :EIG00016: -1.9679768 -1.7317426 -1.7150705 -0.7946474 -0.6965795 :EIG00021: -0.5455587 -0.5455587 -0.5190372 -0.5104949 -0.5104949 :EIG00026: -0.4259722 -0.2543243 -0.1731188 0.2467440 0.2829765 :EIG00031: 0.2857474 0.3035990 0.3035990 0.3385398 0.3385398 :EIG00036: 0.3438664 0.3944205 0.4135714 0.4135714 0.4139151 :EIG00041: 0.4139151 0.4917733 0.5299096 0.5304335 0.5572749 :EIG00046: 0.5572749 0.5722887 0.6798226 0.7546977 0.7546977 :EIG00051: 0.7580690 0.7831372 0.8342182 0.8354400 0.8365091 :EIG00056: 0.8477296 0.8477296 0.8567675 0.8567675 0.8585519 :EIG00061: 0.8620110 0.8665188 0.8665188 0.8738637 0.8823789 :EIG00066: 0.8823789 0.8997953 0.9360328 0.9629097 0.9929446 :EIG00071: 1.0102755 1.0599407 1.0797368 1.0869732 1.0869732 :EIG00076: 1.1075762 1.1075762 1.1828071 1.2506722 1.2506722 :EIG00081: 1.2673696 1.3575474 1.4378017 1.4616597 1.4616597 :EIG00086: 1.5270122 1.5308952 1.5705257 1.5767251 1.5767251 :EIG00091: 1.6784783 1.6784783 1.6930415 1.7608967 1.8689460 :EIG00096: 1.9086222 1.9086222 1.9480434 1.9673932 1.9673932 :EIG00101: 1.9685567 1.9909543 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370247 0.421649 2.00000000 :BAN00039: 39 0.378733 0.441160 2.00000000 :BAN00040: 40 0.401095 0.442980 2.00000000 :BAN00041: 41 0.413592 0.460163 2.00000000 :BAN00042: 42 0.442240 0.496207 2.00000000 :BAN00043: 43 0.452380 0.529912 2.00000000 :BAN00044: 44 0.460530 0.547784 1.98177987 :BAN00045: 45 0.496256 0.558776 1.93256747 :BAN00046: 46 0.498200 0.558776 1.90575871 :BAN00047: 47 0.516075 0.658420 0.09574200 :BAN00048: 48 0.519551 0.681886 0.08415194 :BAN00049: 49 0.595288 0.754698 0.00000000 :BAN00050: 50 0.595745 0.754698 0.00000000 :BAN00051: 51 0.744157 0.835065 0.00000000 :BAN00052: 52 0.783137 0.836285 0.00000000 :BAN00053: 53 0.821931 0.841678 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04180 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2010 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1291 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.887322 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823763 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9688 0.0003 -1.6848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.898892 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421278 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207391 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498852 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.360163 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846249883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241924676 Ry :2S 001: 2S -59.165422101 Ry :2PP001: 2P* -50.867721026 Ry :2P 001: 2P -49.950290675 Ry :3S 001: 3S -5.834158270 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.339 0.000 0.000 -585.339 :1S 002: 1S -860.074024444 Ry :2S 002: 2S -108.206251949 Ry :2PP002: 2P* -96.562831172 Ry :2P 002: 2P -93.875543610 Ry :3S 002: 3S -12.963070627 Ry :3PP002: 3P* -9.052027324 Ry :3P 002: 3P -8.682975542 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545689509 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.702 0.000 0.000 -762.702 :1S 004: 1S -2844.676018005 Ry :2S 004: 2S -451.660184872 Ry :2PP004: 2P* -425.874493445 Ry :2P 004: 2P -395.509140451 Ry :3S 004: 3S -95.664979727 Ry :3PP004: 3P* -84.799023163 Ry :3P 004: 3P -78.880534373 Ry :3DD004: 3D* -59.858705178 Ry :3D 004: 3D -58.592545407 Ry :4S 004: 4S -18.370837676 Ry :4PP004: 4P* -14.374027613 Ry :4P 004: 4P -13.116264126 Ry :4DD004: 4D* -6.567844382 Ry :4D 004: 4D -6.349728997 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843608 0.000000 14883.132034 14888.975642 :RTO002: 2 39.258773 0.000000 34991.573215 35030.831989 :RTO003: 3 15.200767 0.000000 304.050005 319.250772 :RTO004: 4 321.194591 0.000000 350518.815908 350840.010500 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212783 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004866 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000560 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001339 :DIS : CHARGE DISTANCE ( 0.0008537 for atom 1 spin 1) 0.0003825 :BIG check (qbig,qrms,qtot) 0.285D-03 0.351D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10886 DISTAN 0.570D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.257D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.970D+00 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 1.0294 Expected 0.0902 Next 0.0443 All 1.0262 :INFO : Bounds 0.459D-01 0.200D+00 0.226D+01 0.459D-01 :DIRM : MEMORY 8/8 RESCALE 3.659 RED 1.029 PRED 0.090 NEXT 0.044 :INFO : DMIXM and Projections 0.459D-01 0.443D-01 :DIRP : |BROYD|= 0.272D-03 |PRATT|= 0.104D-03 ANGLE= 128.6 DEGREES :DIRB : |BROYD|= 0.670D-03 |PRATT|= 0.378D-03 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213480 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.521 0.000 0.000 155.521 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.365 0.000 0.000 121.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.521 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.521000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.365000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE683:683. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55266E+00 :EFG001: EFG = 0.87403 *10**21 V / m**2 V20 TOT/SRF= 0.75693 -0.03414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43701 0.00000 0.00000 -0.43701 0.00000 0.00000 0.00000 -0.43701 0.00000 0.00000 -0.43701 0.00000 0.00000 0.00000 0.87403 0.00000 0.00000 0.87403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92279 *10**21 V / m**2 V20 TOT/SRF= -1.66518 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96139 0.00000 0.00000 0.96139 0.00000 0.00000 0.00000 0.96139 0.00000 0.00000 0.96139 0.00000 0.00000 0.00000 -1.92279 0.00000 0.00000 -1.92279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07995 *10**21 V / m**2 V20 TOT/SRF= 0.93526 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53997 0.00000 0.00000 -0.53997 0.00000 0.00000 0.00000 -0.53997 0.00000 0.00000 -0.53997 0.00000 0.00000 0.00000 1.07995 0.00000 0.00000 1.07995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89562E-01 :EFG004: EFG = 3.38894 *10**21 V / m**2 V20 TOT/SRF= 2.93491 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69447 0.00000 0.00000 -1.69447 0.00000 0.00000 0.00000 -1.69447 0.00000 0.00000 -1.69447 0.00000 0.00000 0.00000 3.38894 0.00000 0.00000 3.38894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.152 0.000 0.000 741.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.295 0.000 0.000 884.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653836E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :DEN : DENSITY INTEGRALS = -19163.390532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83430 v5,v5c,v5x -1.04910 -0.28848 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452549 -3.3452549 -3.3411507 -3.3411507 -3.3355416 :EIG00006: -3.3346697 -1.9698711 -1.9696290 -1.9690525 -1.9690525 :EIG00011: -1.9689956 -1.9689956 -1.9688835 -1.9688636 -1.9680160 :EIG00016: -1.9679706 -1.7317329 -1.7150607 -0.7946407 -0.6965737 :EIG00021: -0.5455491 -0.5455491 -0.5190292 -0.5104851 -0.5104851 :EIG00026: -0.4259659 -0.2543273 -0.1731190 0.2467483 0.2829744 :EIG00031: 0.2857541 0.3036052 0.3036052 0.3385331 0.3385331 :EIG00036: 0.3438648 0.3944151 0.4135757 0.4135757 0.4139088 :EIG00041: 0.4139088 0.4917608 0.5299064 0.5304259 0.5572666 :EIG00046: 0.5572666 0.5722857 0.6798253 0.7546964 0.7546964 :EIG00051: 0.7580726 0.7831432 0.8342285 0.8354381 0.8365092 :EIG00056: 0.8477402 0.8477402 0.8567774 0.8567774 0.8585626 :EIG00061: 0.8620192 0.8665289 0.8665289 0.8738738 0.8823894 :EIG00066: 0.8823894 0.8998048 0.9360385 0.9629169 0.9929473 :EIG00071: 1.0102847 1.0599379 1.0797410 1.0869750 1.0869750 :EIG00076: 1.1075794 1.1075794 1.1828108 1.2506750 1.2506750 :EIG00081: 1.2673703 1.3575481 1.4378033 1.4616624 1.4616624 :EIG00086: 1.5270087 1.5309009 1.5705213 1.5767219 1.5767219 :EIG00091: 1.6784832 1.6784832 1.6930349 1.7608964 1.8689442 :EIG00096: 1.9086204 1.9086204 1.9480456 1.9673957 1.9673957 :EIG00101: 1.9685588 1.9909584 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370245 0.421654 2.00000000 :BAN00039: 39 0.378726 0.441152 2.00000000 :BAN00040: 40 0.401099 0.442970 2.00000000 :BAN00041: 41 0.413596 0.460156 2.00000000 :BAN00042: 42 0.442231 0.496194 2.00000000 :BAN00043: 43 0.452381 0.529909 2.00000000 :BAN00044: 44 0.460531 0.547778 1.98178203 :BAN00045: 45 0.496250 0.558768 1.93257578 :BAN00046: 46 0.498193 0.558768 1.90576439 :BAN00047: 47 0.516071 0.658418 0.09573290 :BAN00048: 48 0.519544 0.681888 0.08413727 :BAN00049: 49 0.595282 0.754696 0.00000000 :BAN00050: 50 0.595739 0.754696 0.00000000 :BAN00051: 51 0.744156 0.835074 0.00000000 :BAN00052: 52 0.783143 0.836295 0.00000000 :BAN00053: 53 0.821939 0.841688 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2010 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1291 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.883702 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.898412 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207359 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498833 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.360730 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846105067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241904667 Ry :2S 001: 2S -59.165409154 Ry :2PP001: 2P* -50.867706900 Ry :2P 001: 2P -49.950276659 Ry :3S 001: 3S -5.834162839 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.498 0.000 0.000 -585.498 :1S 002: 1S -860.074018110 Ry :2S 002: 2S -108.206246517 Ry :2PP002: 2P* -96.562825671 Ry :2P 002: 2P -93.875538122 Ry :3S 002: 3S -12.963064074 Ry :3PP002: 3P* -9.052020781 Ry :3P 002: 3P -8.682968985 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545687974 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.907 0.000 0.000 -762.907 :1S 004: 1S -2844.676002107 Ry :2S 004: 2S -451.660170148 Ry :2PP004: 2P* -425.874478474 Ry :2P 004: 2P -395.509125569 Ry :3S 004: 3S -95.664967059 Ry :3PP004: 3P* -84.799010399 Ry :3P 004: 3P -78.880521703 Ry :3DD004: 3D* -59.858692246 Ry :3D 004: 3D -58.592532511 Ry :4S 004: 4S -18.370826560 Ry :4PP004: 4P* -14.374016532 Ry :4P 004: 4P -13.116253106 Ry :4DD004: 4D* -6.567833462 Ry :4D 004: 4D -6.349718097 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843735 0.000000 14883.130289 14888.974024 :RTO002: 2 39.258642 0.000000 34991.572717 35030.831359 :RTO003: 3 15.200781 0.000000 304.050014 319.250794 :RTO004: 4 321.194393 0.000000 350518.812884 350840.007277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229761 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212816 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213480 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000505 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001501 :DIS : CHARGE DISTANCE ( 0.0009246 for atom 1 spin 1) 0.0004142 :BIG check (qbig,qrms,qtot) 0.308D-03 0.381D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10902 DISTAN 0.636D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.278D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.936D+00 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.171D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 1.0989 Expected 0.0443 Next 0.0404 All 1.0849 :INFO : Bounds 0.423D-01 0.200D+00 0.247D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 1.099 PRED 0.044 NEXT 0.040 :INFO : DMIXM and Projections 0.423D-01 0.404D-01 :DIRP : |BROYD|= 0.346D-04 |PRATT|= 0.106D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.842D-04 |PRATT|= 0.378D-03 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235540 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213477 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965319 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.654 0.000 0.000 155.654 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.654 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE684:684. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55266E+00 :EFG001: EFG = 0.87410 *10**21 V / m**2 V20 TOT/SRF= 0.75699 -0.03414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43705 0.00000 0.00000 -0.43705 0.00000 0.00000 0.00000 -0.43705 0.00000 0.00000 -0.43705 0.00000 0.00000 0.00000 0.87410 0.00000 0.00000 0.87410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92248 *10**21 V / m**2 V20 TOT/SRF= -1.66492 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96124 0.00000 0.00000 0.96124 0.00000 0.00000 0.00000 0.96124 0.00000 0.00000 0.96124 0.00000 0.00000 0.00000 -1.92248 0.00000 0.00000 -1.92248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07999 *10**21 V / m**2 V20 TOT/SRF= 0.93530 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53999 0.00000 0.00000 -0.53999 0.00000 0.00000 0.00000 -0.53999 0.00000 0.00000 -0.53999 0.00000 0.00000 0.00000 1.07999 0.00000 0.00000 1.07999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89564E-01 :EFG004: EFG = 3.38923 *10**21 V / m**2 V20 TOT/SRF= 2.93516 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69462 0.00000 0.00000 -1.69462 0.00000 0.00000 0.00000 -1.69462 0.00000 0.00000 -1.69462 0.00000 0.00000 0.00000 3.38923 0.00000 0.00000 3.38923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.148 0.000 0.000 741.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.266 0.000 0.000 884.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989877E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989877E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653837E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216110E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216110E-02 :DEN : DENSITY INTEGRALS = -19163.390911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83430 v5,v5c,v5x -1.04910 -0.28848 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452563 -3.3452563 -3.3411521 -3.3411521 -3.3355450 :EIG00006: -3.3346731 -1.9698685 -1.9696264 -1.9690499 -1.9690499 :EIG00011: -1.9689930 -1.9689930 -1.9688809 -1.9688610 -1.9680135 :EIG00016: -1.9679681 -1.7317313 -1.7150590 -0.7946395 -0.6965726 :EIG00021: -0.5455474 -0.5455474 -0.5190279 -0.5104834 -0.5104834 :EIG00026: -0.4259647 -0.2543274 -0.1731188 0.2467490 0.2829737 :EIG00031: 0.2857552 0.3036063 0.3036063 0.3385317 0.3385317 :EIG00036: 0.3438644 0.3944136 0.4135765 0.4135765 0.4139077 :EIG00041: 0.4139077 0.4917580 0.5299051 0.5304239 0.5572646 :EIG00046: 0.5572646 0.5722844 0.6798256 0.7546958 0.7546958 :EIG00051: 0.7580730 0.7831442 0.8342305 0.8354376 0.8365094 :EIG00056: 0.8477422 0.8477422 0.8567792 0.8567792 0.8585646 :EIG00061: 0.8620206 0.8665307 0.8665307 0.8738756 0.8823914 :EIG00066: 0.8823914 0.8998063 0.9360396 0.9629181 0.9929479 :EIG00071: 1.0102863 1.0599374 1.0797415 1.0869753 1.0869753 :EIG00076: 1.1075801 1.1075801 1.1828114 1.2506755 1.2506755 :EIG00081: 1.2673705 1.3575482 1.4378033 1.4616628 1.4616628 :EIG00086: 1.5270081 1.5309018 1.5705209 1.5767213 1.5767213 :EIG00091: 1.6784841 1.6784841 1.6930340 1.7608964 1.8689440 :EIG00096: 1.9086201 1.9086201 1.9480459 1.9673961 1.9673961 :EIG00101: 1.9685593 1.9909590 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370245 0.421655 2.00000000 :BAN00039: 39 0.378725 0.441150 2.00000000 :BAN00040: 40 0.401100 0.442968 2.00000000 :BAN00041: 41 0.413597 0.460154 2.00000000 :BAN00042: 42 0.442228 0.496191 2.00000000 :BAN00043: 43 0.452381 0.529908 2.00000000 :BAN00044: 44 0.460531 0.547776 1.98178359 :BAN00045: 45 0.496249 0.558766 1.93257955 :BAN00046: 46 0.498191 0.558766 1.90576893 :BAN00047: 47 0.516070 0.658417 0.09573256 :BAN00048: 48 0.519542 0.681888 0.08413536 :BAN00049: 49 0.595280 0.754696 0.00000000 :BAN00050: 50 0.595737 0.754696 0.00000000 :BAN00051: 51 0.744156 0.835076 0.00000000 :BAN00052: 52 0.783144 0.836297 0.00000000 :BAN00053: 53 0.821941 0.841690 0.00000000 Energy to separate low and high energystates: 0.16832 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2011 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1291 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.883003 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.898348 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207359 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498830 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.360784 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846071767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241904316 Ry :2S 001: 2S -59.165409251 Ry :2PP001: 2P* -50.867706906 Ry :2P 001: 2P -49.950276673 Ry :3S 001: 3S -5.834164834 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.492 0.000 0.000 -585.492 :1S 002: 1S -860.074013573 Ry :2S 002: 2S -108.206242597 Ry :2PP002: 2P* -96.562821644 Ry :2P 002: 2P -93.875534110 Ry :3S 002: 3S -12.963061376 Ry :3PP002: 3P* -9.052018099 Ry :3P 002: 3P -8.682966327 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545687416 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.881 0.000 0.000 -762.881 :1S 004: 1S -2844.675999358 Ry :2S 004: 2S -451.660167486 Ry :2PP004: 2P* -425.874475794 Ry :2P 004: 2P -395.509122895 Ry :3S 004: 3S -95.664964574 Ry :3PP004: 3P* -84.799007904 Ry :3P 004: 3P -78.880519218 Ry :3DD004: 3D* -59.858689736 Ry :3D 004: 3D -58.592530004 Ry :4S 004: 4S -18.370824358 Ry :4PP004: 4P* -14.374014344 Ry :4P 004: 4P -13.116250936 Ry :4DD004: 4D* -6.567831332 Ry :4D 004: 4D -6.349715973 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843756 0.000000 14883.130172 14888.973929 :RTO002: 2 39.258606 0.000000 34991.572645 35030.831251 :RTO003: 3 15.200782 0.000000 304.050014 319.250797 :RTO004: 4 321.194346 0.000000 350518.812682 350840.007028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229687 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212815 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235540 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213477 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965319 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001534 :DIS : CHARGE DISTANCE ( 0.0009408 for atom 1 spin 1) 0.0004215 :BIG check (qbig,qrms,qtot) 0.314D-03 0.388D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10903 DISTAN 0.648D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.283D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.581D+00 :INFO : Block 3 0.907D+00 :INFO : Block 4 0.227D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 1.0191 Expected 0.0404 Next 0.0396 All 1.0191 :INFO : Bounds 0.415D-01 0.200D+00 0.252D+01 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 3.583 RED 1.019 PRED 0.040 NEXT 0.040 :INFO : DMIXM and Projections 0.415D-01 0.396D-01 :DIRP : |BROYD|= 0.290D-04 |PRATT|= 0.105D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.724D-04 |PRATT|= 0.378D-03 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.656 0.000 0.000 155.656 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.656 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.656000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE685:685. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55266E+00 :EFG001: EFG = 0.87399 *10**21 V / m**2 V20 TOT/SRF= 0.75690 -0.03414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43699 0.00000 0.00000 -0.43699 0.00000 0.00000 0.00000 -0.43699 0.00000 0.00000 -0.43699 0.00000 0.00000 0.00000 0.87399 0.00000 0.00000 0.87399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92277 *10**21 V / m**2 V20 TOT/SRF= -1.66517 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96138 0.00000 0.00000 0.96138 0.00000 0.00000 0.00000 0.96138 0.00000 0.00000 0.96138 0.00000 0.00000 0.00000 -1.92277 0.00000 0.00000 -1.92277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07995 *10**21 V / m**2 V20 TOT/SRF= 0.93527 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53998 0.00000 0.00000 -0.53998 0.00000 0.00000 0.00000 -0.53998 0.00000 0.00000 -0.53998 0.00000 0.00000 0.00000 1.07995 0.00000 0.00000 1.07995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89562E-01 :EFG004: EFG = 3.38897 *10**21 V / m**2 V20 TOT/SRF= 2.93493 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69448 0.00000 0.00000 -1.69448 0.00000 0.00000 0.00000 -1.69448 0.00000 0.00000 -1.69448 0.00000 0.00000 0.00000 3.38897 0.00000 0.00000 3.38897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.153 0.000 0.000 741.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.293 0.000 0.000 884.293 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589920E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589920E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653836E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216115E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216115E-02 :DEN : DENSITY INTEGRALS = -19163.390589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83430 v5,v5c,v5x -1.04910 -0.28848 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63481 v5,v5c,v5x 0.33441 0.96922 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452552 -3.3452552 -3.3411510 -3.3411510 -3.3355420 :EIG00006: -3.3346702 -1.9698707 -1.9696286 -1.9690521 -1.9690521 :EIG00011: -1.9689952 -1.9689952 -1.9688831 -1.9688632 -1.9680156 :EIG00016: -1.9679702 -1.7317327 -1.7150604 -0.7946405 -0.6965737 :EIG00021: -0.5455488 -0.5455488 -0.5190290 -0.5104849 -0.5104849 :EIG00026: -0.4259657 -0.2543273 -0.1731190 0.2467484 0.2829743 :EIG00031: 0.2857542 0.3036053 0.3036053 0.3385329 0.3385329 :EIG00036: 0.3438648 0.3944149 0.4135758 0.4135758 0.4139087 :EIG00041: 0.4139087 0.4917604 0.5299062 0.5304256 0.5572663 :EIG00046: 0.5572663 0.5722855 0.6798254 0.7546963 0.7546963 :EIG00051: 0.7580727 0.7831433 0.8342288 0.8354380 0.8365092 :EIG00056: 0.8477405 0.8477405 0.8567777 0.8567777 0.8585629 :EIG00061: 0.8620194 0.8665292 0.8665292 0.8738741 0.8823897 :EIG00066: 0.8823897 0.8998050 0.9360386 0.9629170 0.9929474 :EIG00071: 1.0102849 1.0599378 1.0797410 1.0869750 1.0869750 :EIG00076: 1.1075795 1.1075795 1.1828109 1.2506751 1.2506751 :EIG00081: 1.2673703 1.3575481 1.4378033 1.4616624 1.4616624 :EIG00086: 1.5270086 1.5309011 1.5705213 1.5767219 1.5767219 :EIG00091: 1.6784833 1.6784833 1.6930348 1.7608964 1.8689442 :EIG00096: 1.9086203 1.9086203 1.9480456 1.9673957 1.9673957 :EIG00101: 1.9685589 1.9909585 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370245 0.421654 2.00000000 :BAN00039: 39 0.378726 0.441151 2.00000000 :BAN00040: 40 0.401099 0.442969 2.00000000 :BAN00041: 41 0.413596 0.460156 2.00000000 :BAN00042: 42 0.442230 0.496194 2.00000000 :BAN00043: 43 0.452381 0.529909 2.00000000 :BAN00044: 44 0.460531 0.547778 1.98178271 :BAN00045: 45 0.496250 0.558767 1.93257715 :BAN00046: 46 0.498193 0.558767 1.90576643 :BAN00047: 47 0.516071 0.658418 0.09573355 :BAN00048: 48 0.519544 0.681888 0.08413757 :BAN00049: 49 0.595282 0.754696 0.00000000 :BAN00050: 50 0.595739 0.754696 0.00000000 :BAN00051: 51 0.744156 0.835074 0.00000000 :BAN00052: 52 0.783143 0.836296 0.00000000 :BAN00053: 53 0.821939 0.841689 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04179 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048868 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2011 0.0260 2.1173 4.3041 0.0000 1.3115 1.2903 1.1578 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2371 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1291 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.883621 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.898398 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207359 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498833 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.360739 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846101125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241904742 Ry :2S 001: 2S -59.165409302 Ry :2PP001: 2P* -50.867707035 Ry :2P 001: 2P -49.950276795 Ry :3S 001: 3S -5.834163160 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.498 0.000 0.000 -585.498 :1S 002: 1S -860.074017360 Ry :2S 002: 2S -108.206245876 Ry :2PP002: 2P* -96.562825010 Ry :2P 002: 2P -93.875537464 Ry :3S 002: 3S -12.963063658 Ry :3PP002: 3P* -9.052020368 Ry :3P 002: 3P -8.682968576 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545688049 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.905 0.000 0.000 -762.905 :1S 004: 1S -2844.676001618 Ry :2S 004: 2S -451.660169690 Ry :2PP004: 2P* -425.874478009 Ry :2P 004: 2P -395.509125106 Ry :3S 004: 3S -95.664966657 Ry :3PP004: 3P* -84.799009994 Ry :3P 004: 3P -78.880521301 Ry :3DD004: 3D* -59.858691836 Ry :3D 004: 3D -58.592532102 Ry :4S 004: 4S -18.370826224 Ry :4PP004: 4P* -14.374016198 Ry :4P 004: 4P -13.116252775 Ry :4DD004: 4D* -6.567833139 Ry :4D 004: 4D -6.349717775 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843738 0.000000 14883.130257 14888.973994 :RTO002: 2 39.258637 0.000000 34991.572697 35030.831334 :RTO003: 3 15.200781 0.000000 304.050014 319.250795 :RTO004: 4 321.194385 0.000000 350518.812819 350840.007204 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229750 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212818 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001506 :DIS : CHARGE DISTANCE ( 0.0009267 for atom 1 spin 1) 0.0004151 :BIG check (qbig,qrms,qtot) 0.309D-03 0.382D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10903 DISTAN 0.637D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.278D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.882D+00 :INFO : Block 4 0.221D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.9839 Expected 0.0396 Next 0.0324 All 0.9839 :INFO : Bounds 0.422D-01 0.200D+00 0.308D+01 0.422D-01 :DIRM : MEMORY 8/8 RESCALE 3.546 RED 0.984 PRED 0.040 NEXT 0.032 :INFO : DMIXM and Projections 0.422D-01 0.324D-01 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.104D-03 ANGLE= 150.2 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.377D-03 ANGLE= 127.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235772 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965341 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.655 0.000 0.000 155.655 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.655 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE686:686. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.87675 *10**21 V / m**2 V20 TOT/SRF= 0.75929 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43838 0.00000 0.00000 -0.43838 0.00000 0.00000 0.00000 -0.43838 0.00000 0.00000 -0.43838 0.00000 0.00000 0.00000 0.87675 0.00000 0.00000 0.87675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92086 *10**21 V / m**2 V20 TOT/SRF= -1.66351 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96043 0.00000 0.00000 0.96043 0.00000 0.00000 0.00000 0.96043 0.00000 0.00000 0.96043 0.00000 0.00000 0.00000 -1.92086 0.00000 0.00000 -1.92086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63879E+00 :EFG003: EFG = 1.08021 *10**21 V / m**2 V20 TOT/SRF= 0.93549 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54010 0.00000 0.00000 -0.54010 0.00000 0.00000 0.00000 -0.54010 0.00000 0.00000 -0.54010 0.00000 0.00000 0.00000 1.08021 0.00000 0.00000 1.08021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89572E-01 :EFG004: EFG = 3.39096 *10**21 V / m**2 V20 TOT/SRF= 2.93666 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69548 0.00000 0.00000 -1.69548 0.00000 0.00000 0.00000 -1.69548 0.00000 0.00000 -1.69548 0.00000 0.00000 0.00000 3.39096 0.00000 0.00000 3.39096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.116 0.000 0.000 741.116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.096 0.000 0.000 884.096 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653826E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653826E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216100E-02 :DEN : DENSITY INTEGRALS = -19163.392282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04911 -0.28850 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63482 v5,v5c,v5x 0.33441 0.96922 -0.63482 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452635 -3.3452635 -3.3411593 -3.3411593 -3.3355638 :EIG00006: -3.3346920 -1.9698599 -1.9696177 -1.9690421 -1.9690421 :EIG00011: -1.9689852 -1.9689852 -1.9688722 -1.9688523 -1.9680060 :EIG00016: -1.9679606 -1.7317228 -1.7150506 -0.7946301 -0.6965618 :EIG00021: -0.5455384 -0.5455384 -0.5190215 -0.5104745 -0.5104745 :EIG00026: -0.4259579 -0.2543301 -0.1731188 0.2467544 0.2829683 :EIG00031: 0.2857654 0.3036155 0.3036155 0.3385239 0.3385239 :EIG00036: 0.3438617 0.3944041 0.4135843 0.4135843 0.4139007 :EIG00041: 0.4139007 0.4917426 0.5298974 0.5304130 0.5572531 :EIG00046: 0.5572531 0.5722768 0.6798271 0.7546928 0.7546928 :EIG00051: 0.7580750 0.7831494 0.8342399 0.8354342 0.8365095 :EIG00056: 0.8477517 0.8477517 0.8567872 0.8567872 0.8585734 :EIG00061: 0.8620264 0.8665388 0.8665388 0.8738838 0.8824010 :EIG00066: 0.8824010 0.8998145 0.9360444 0.9629244 0.9929511 :EIG00071: 1.0102949 1.0599343 1.0797451 1.0869762 1.0869762 :EIG00076: 1.1075836 1.1075836 1.1828149 1.2506782 1.2506782 :EIG00081: 1.2673724 1.3575478 1.4378027 1.4616642 1.4616642 :EIG00086: 1.5270042 1.5309064 1.5705175 1.5767174 1.5767174 :EIG00091: 1.6784892 1.6784892 1.6930266 1.7608958 1.8689426 :EIG00096: 1.9086181 1.9086181 1.9480480 1.9673980 1.9673980 :EIG00101: 1.9685615 1.9909623 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421664 2.00000000 :BAN00039: 39 0.378717 0.441138 2.00000000 :BAN00040: 40 0.401109 0.442954 2.00000000 :BAN00041: 41 0.413605 0.460143 2.00000000 :BAN00042: 42 0.442216 0.496176 2.00000000 :BAN00043: 43 0.452373 0.529900 2.00000000 :BAN00044: 44 0.460530 0.547768 1.98178661 :BAN00045: 45 0.496238 0.558755 1.93259213 :BAN00046: 46 0.498180 0.558755 1.90577831 :BAN00047: 47 0.516064 0.658413 0.09572342 :BAN00048: 48 0.519532 0.681889 0.08411953 :BAN00049: 49 0.595270 0.754693 0.00000000 :BAN00050: 50 0.595727 0.754693 0.00000000 :BAN00051: 51 0.744154 0.835084 0.00000000 :BAN00052: 52 0.783149 0.836307 0.00000000 :BAN00053: 53 0.821947 0.841699 0.00000000 Energy to separate low and high energystates: 0.16832 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2012 0.0260 2.1173 4.3041 0.0000 1.3116 1.2903 1.1578 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1292 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.878963 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6848 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5865 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.898187 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207376 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498815 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.361012 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845974629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241895959 Ry :2S 001: 2S -59.165403781 Ry :2PP001: 2P* -50.867700816 Ry :2P 001: 2P -49.950270642 Ry :3S 001: 3S -5.834175150 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.443 0.000 0.000 -585.443 :1S 002: 1S -860.074003466 Ry :2S 002: 2S -108.206233512 Ry :2PP002: 2P* -96.562812424 Ry :2P 002: 2P -93.875524906 Ry :3S 002: 3S -12.963052950 Ry :3PP002: 3P* -9.052009696 Ry :3P 002: 3P -8.682957942 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545673784 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.732 0.000 0.000 -762.732 :1S 004: 1S -2844.675992281 Ry :2S 004: 2S -451.660159782 Ry :2PP004: 2P* -425.874468218 Ry :2P 004: 2P -395.509115273 Ry :3S 004: 3S -95.664955878 Ry :3PP004: 3P* -84.798999255 Ry :3P 004: 3P -78.880510527 Ry :3DD004: 3D* -59.858681163 Ry :3D 004: 3D -58.592521415 Ry :4S 004: 4S -18.370815256 Ry :4PP004: 4P* -14.374005256 Ry :4P 004: 4P -13.116241856 Ry :4DD004: 4D* -6.567822288 Ry :4D 004: 4D -6.349706933 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843889 0.000000 14883.130438 14888.974327 :RTO002: 2 39.258448 0.000000 34991.572912 35030.831359 :RTO003: 3 15.200769 0.000000 304.050010 319.250778 :RTO004: 4 321.194231 0.000000 350518.813718 350840.007949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235772 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965341 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001653 :DIS : CHARGE DISTANCE ( 0.0010383 for atom 1 spin 1) 0.0004661 :BIG check (qbig,qrms,qtot) 0.346D-03 0.428D-03 0.466D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.711D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.603D+00 :INFO : Block 3 0.860D+00 :INFO : Block 4 0.214D+01 :INFO : Block 5 0.152D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.1189 Expected 0.0324 Next 0.0295 All 1.1215 :INFO : Bounds 0.376D-01 0.200D+00 0.339D+01 0.376D-01 :DIRM : MEMORY 8/8 RESCALE 3.512 RED 1.119 PRED 0.032 NEXT 0.029 :INFO : DMIXM and Projections 0.376D-01 0.295D-01 :DIRP : |BROYD|= 0.333D-05 |PRATT|= 0.102D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.107D-04 |PRATT|= 0.377D-03 ANGLE= 107.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235774 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.673 0.000 0.000 155.673 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.364 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.673 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.364000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE687:687. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55264E+00 :EFG001: EFG = 0.87670 *10**21 V / m**2 V20 TOT/SRF= 0.75925 -0.03413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43835 0.00000 0.00000 -0.43835 0.00000 0.00000 0.00000 -0.43835 0.00000 0.00000 -0.43835 0.00000 0.00000 0.00000 0.87670 0.00000 0.00000 0.87670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92091 *10**21 V / m**2 V20 TOT/SRF= -1.66356 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96045 0.00000 0.00000 0.96045 0.00000 0.00000 0.00000 0.96045 0.00000 0.00000 0.96045 0.00000 0.00000 0.00000 -1.92091 0.00000 0.00000 -1.92091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63879E+00 :EFG003: EFG = 1.08021 *10**21 V / m**2 V20 TOT/SRF= 0.93549 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 1.08021 0.00000 0.00000 1.08021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89572E-01 :EFG004: EFG = 3.39098 *10**21 V / m**2 V20 TOT/SRF= 2.93667 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69549 0.00000 0.00000 -1.69549 0.00000 0.00000 0.00000 -1.69549 0.00000 0.00000 -1.69549 0.00000 0.00000 0.00000 3.39098 0.00000 0.00000 3.39098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.126 0.000 0.000 741.126 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.103 0.000 0.000 884.103 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990372E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990372E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590252E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590252E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653826E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653826E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216099E-02 :DEN : DENSITY INTEGRALS = -19163.392306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19781 -0.28850 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19781 -0.83430 v5,v5c,v5x -1.04911 -0.28850 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96922 -0.63482 v5,v5c,v5x 0.33441 0.96922 -0.63482 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452640 -3.3452640 -3.3411598 -3.3411598 -3.3355644 :EIG00006: -3.3346925 -1.9698600 -1.9696178 -1.9690421 -1.9690421 :EIG00011: -1.9689852 -1.9689852 -1.9688723 -1.9688524 -1.9680061 :EIG00016: -1.9679606 -1.7317224 -1.7150503 -0.7946301 -0.6965620 :EIG00021: -0.5455381 -0.5455381 -0.5190212 -0.5104741 -0.5104741 :EIG00026: -0.4259577 -0.2543303 -0.1731189 0.2467544 0.2829682 :EIG00031: 0.2857653 0.3036155 0.3036155 0.3385236 0.3385236 :EIG00036: 0.3438615 0.3944037 0.4135841 0.4135841 0.4139004 :EIG00041: 0.4139004 0.4917421 0.5298969 0.5304127 0.5572527 :EIG00046: 0.5572527 0.5722764 0.6798271 0.7546926 0.7546926 :EIG00051: 0.7580751 0.7831496 0.8342403 0.8354340 0.8365095 :EIG00056: 0.8477521 0.8477521 0.8567876 0.8567876 0.8585738 :EIG00061: 0.8620268 0.8665393 0.8665393 0.8738842 0.8824014 :EIG00066: 0.8824014 0.8998148 0.9360446 0.9629247 0.9929512 :EIG00071: 1.0102952 1.0599342 1.0797451 1.0869762 1.0869762 :EIG00076: 1.1075837 1.1075837 1.1828149 1.2506782 1.2506782 :EIG00081: 1.2673724 1.3575478 1.4378027 1.4616643 1.4616643 :EIG00086: 1.5270040 1.5309065 1.5705173 1.5767173 1.5767173 :EIG00091: 1.6784893 1.6784893 1.6930264 1.7608957 1.8689426 :EIG00096: 1.9086180 1.9086180 1.9480481 1.9673980 1.9673980 :EIG00101: 1.9685615 1.9909623 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370242 0.421664 2.00000000 :BAN00039: 39 0.378716 0.441137 2.00000000 :BAN00040: 40 0.401109 0.442954 2.00000000 :BAN00041: 41 0.413605 0.460143 2.00000000 :BAN00042: 42 0.442216 0.496175 2.00000000 :BAN00043: 43 0.452373 0.529899 2.00000000 :BAN00044: 44 0.460530 0.547767 1.98178658 :BAN00045: 45 0.496238 0.558754 1.93259246 :BAN00046: 46 0.498180 0.558754 1.90577839 :BAN00047: 47 0.516064 0.658413 0.09572332 :BAN00048: 48 0.519531 0.681889 0.08411925 :BAN00049: 49 0.595270 0.754693 0.00000000 :BAN00050: 50 0.595727 0.754693 0.00000000 :BAN00051: 51 0.744153 0.835084 0.00000000 :BAN00052: 52 0.783150 0.836307 0.00000000 :BAN00053: 53 0.821947 0.841700 0.00000000 Energy to separate low and high energystates: 0.16832 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04178 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2012 0.0260 2.1173 4.3041 0.0000 1.3116 1.2903 1.1578 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3024 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3595 0.3960 6.1292 0.4814 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.878922 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9688 0.0003 -1.6847 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5865 0.3954 0.0571 0.4681 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.898159 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421268 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207375 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498814 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.361027 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.845987331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241896430 Ry :2S 001: 2S -59.165404272 Ry :2PP001: 2P* -50.867701303 Ry :2P 001: 2P -49.950271130 Ry :3S 001: 3S -5.834175662 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.449 0.000 0.000 -585.449 :1S 002: 1S -860.074003484 Ry :2S 002: 2S -108.206233557 Ry :2PP002: 2P* -96.562812465 Ry :2P 002: 2P -93.875524948 Ry :3S 002: 3S -12.963052999 Ry :3PP002: 3P* -9.052009745 Ry :3P 002: 3P -8.682957991 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545674528 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.739 0.000 0.000 -762.739 :1S 004: 1S -2844.675991578 Ry :2S 004: 2S -451.660159120 Ry :2PP004: 2P* -425.874467547 Ry :2P 004: 2P -395.509114605 Ry :3S 004: 3S -95.664955292 Ry :3PP004: 3P* -84.798998664 Ry :3P 004: 3P -78.880509941 Ry :3DD004: 3D* -59.858680566 Ry :3D 004: 3D -58.592520820 Ry :4S 004: 4S -18.370814760 Ry :4PP004: 4P* -14.374004763 Ry :4P 004: 4P -13.116241368 Ry :4DD004: 4D* -6.567821812 Ry :4D 004: 4D -6.349706458 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843892 0.000000 14883.130410 14888.974302 :RTO002: 2 39.258448 0.000000 34991.572896 35030.831344 :RTO003: 3 15.200771 0.000000 304.050011 319.250781 :RTO004: 4 321.194214 0.000000 350518.813655 350840.007869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212677 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235774 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010406 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005982 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000625 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001664 :DIS : CHARGE DISTANCE ( 0.0010406 for atom 1 spin 1) 0.0004669 :BIG check (qbig,qrms,qtot) 0.347D-03 0.429D-03 0.467D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.712D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.857D+00 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.154D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0018 Expected 0.0295 Next 0.1006 All 1.0022 :INFO : Bounds 0.375D-01 0.200D+00 0.994D+00 0.375D-01 :DIRM : MEMORY 8/8 RESCALE 3.549 RED 1.002 PRED 0.029 NEXT 0.101 :INFO : DMIXM and Projections 0.375D-01 0.101D+00 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.103D-03 ANGLE= 27.1 DEGREES :DIRB : |BROYD|= 0.496D-02 |PRATT|= 0.378D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964993 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.677 0.000 0.000 155.677 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.364 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.677 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.677000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.364000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE688:688. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85684 *10**21 V / m**2 V20 TOT/SRF= 0.74204 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42842 0.00000 0.00000 -0.42842 0.00000 0.00000 0.00000 -0.42842 0.00000 0.00000 -0.42842 0.00000 0.00000 0.00000 0.85684 0.00000 0.00000 0.85684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93447 *10**21 V / m**2 V20 TOT/SRF= -1.67530 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 0.00000 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 0.00000 0.00000 0.00000 -1.93447 0.00000 0.00000 -1.93447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07788 *10**21 V / m**2 V20 TOT/SRF= 0.93347 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 1.07788 0.00000 0.00000 1.07788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.37431 *10**21 V / m**2 V20 TOT/SRF= 2.92224 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68716 0.00000 0.00000 -1.68716 0.00000 0.00000 0.00000 -1.68716 0.00000 0.00000 -1.68716 0.00000 0.00000 0.00000 3.37431 0.00000 0.00000 3.37431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.732 0.000 0.000 740.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.069 0.000 0.000 885.069 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587459E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653866E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653866E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216253E-02 :DEN : DENSITY INTEGRALS = -19163.377751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04896 -0.28833 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451800 -3.3451800 -3.3410760 -3.3410760 -3.3353620 :EIG00006: -3.3344901 -1.9699406 -1.9696984 -1.9691171 -1.9691171 :EIG00011: -1.9690602 -1.9690602 -1.9689539 -1.9689340 -1.9680783 :EIG00016: -1.9680329 -1.7318186 -1.7151461 -0.7947193 -0.6966573 :EIG00021: -0.5456376 -0.5456376 -0.5190959 -0.5105738 -0.5105738 :EIG00026: -0.4260294 -0.2542983 -0.1731151 0.2467043 0.2830226 :EIG00031: 0.2856712 0.3035292 0.3035292 0.3386115 0.3386115 :EIG00036: 0.3438952 0.3945089 0.4135170 0.4135170 0.4139796 :EIG00041: 0.4139796 0.4919094 0.5299853 0.5305296 0.5573780 :EIG00046: 0.5573780 0.5723632 0.6798115 0.7547285 0.7547285 :EIG00051: 0.7580509 0.7830902 0.8341334 0.8354742 0.8365080 :EIG00056: 0.8476439 0.8476439 0.8566938 0.8566938 0.8584707 :EIG00061: 0.8619557 0.8664435 0.8664435 0.8737886 0.8822928 :EIG00066: 0.8822928 0.8997232 0.9359888 0.9628540 0.9929173 :EIG00071: 1.0102002 1.0599690 1.0797079 1.0869658 1.0869658 :EIG00076: 1.1075464 1.1075464 1.1827791 1.2506515 1.2506515 :EIG00081: 1.2673563 1.3575503 1.4378069 1.4616469 1.4616469 :EIG00086: 1.5270487 1.5308552 1.5705565 1.5767590 1.5767590 :EIG00091: 1.6784374 1.6784374 1.6931044 1.7609019 1.8689589 :EIG00096: 1.9086394 1.9086394 1.9480249 1.9673782 1.9673782 :EIG00101: 1.9685379 1.9909278 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421603 2.00000000 :BAN00039: 39 0.378807 0.441266 2.00000000 :BAN00040: 40 0.401033 0.443098 2.00000000 :BAN00041: 41 0.413536 0.460263 2.00000000 :BAN00042: 42 0.442351 0.496346 2.00000000 :BAN00043: 43 0.452393 0.529988 2.00000000 :BAN00044: 44 0.460540 0.547861 1.98175750 :BAN00045: 45 0.496353 0.558876 1.93245800 :BAN00046: 46 0.498302 0.558876 1.90568291 :BAN00047: 47 0.516132 0.658459 0.09581658 :BAN00048: 48 0.519646 0.681882 0.08428501 :BAN00049: 49 0.595380 0.754728 0.00000000 :BAN00050: 50 0.595838 0.754728 0.00000000 :BAN00051: 51 0.744181 0.834991 0.00000000 :BAN00052: 52 0.783090 0.836201 0.00000000 :BAN00053: 53 0.821873 0.841598 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2002 0.0260 2.1173 4.3041 0.0000 1.3112 1.2905 1.1580 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3960 6.1283 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.920232 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3954 0.0571 0.4682 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901149 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207300 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499003 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357879 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.846510783 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.8110423028 = 26.2205148642 sum_i Sigma_oo(i)*n(i)/2= 82.1745705835 *n/2= 82.1990796346 :EORB -0.645029647058 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241966936 Ry :2S 001: 2S -59.165443093 Ry :2PP001: 2P* -50.867746659 Ry :2P 001: 2P -49.950315866 Ry :3S 001: 3S -5.834059544 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.497 0.000 0.000 -585.497 :1S 002: 1S -860.074098684 Ry :2S 002: 2S -108.206317928 Ry :2PP002: 2P* -96.562898201 Ry :2P 002: 2P -93.875610507 Ry :3S 002: 3S -12.963133082 Ry :3PP002: 3P* -9.052089615 Ry :3P 002: 3P -8.683037729 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545771208 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.577 0.000 0.000 -763.577 :1S 004: 1S -2844.676093490 Ry :2S 004: 2S -451.660263988 Ry :2PP004: 2P* -425.874571824 Ry :2P 004: 2P -395.509219095 Ry :3S 004: 3S -95.665064264 Ry :3PP004: 3P* -84.799107455 Ry :3P 004: 3P -78.880618872 Ry :3DD004: 3D* -59.858789064 Ry :3D 004: 3D -58.592629378 Ry :4S 004: 4S -18.370922831 Ry :4PP004: 4P* -14.374112566 Ry :4P 004: 4P -13.116348878 Ry :4DD004: 4D* -6.567928561 Ry :4D 004: 4D -6.349813098 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842501 0.000000 14883.130853 14888.973353 :RTO002: 2 39.259981 0.000000 34991.571699 35030.831680 :RTO003: 3 15.200805 0.000000 304.050019 319.250824 :RTO004: 4 321.196008 0.000000 350518.809880 350840.005889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213597 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964993 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0000494 for atom 1 spin 1) 0.0000233 :BIG check (qbig,qrms,qtot) 0.165D-04 0.200D-04 0.233D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.104D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.278D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.598D+00 :INFO : Block 3 0.879D+00 :INFO : Block 4 0.216D+01 :INFO : Block 5 0.153D+01 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.1209 Expected 0.1006 Next 0.9942 All 0.0940 :INFO : Bounds 0.751D-01 0.200D+00 0.101D+00 0.751D-01 :DIRM : MEMORY 8/8 RESCALE 3.423 RED 0.121 PRED 0.101 NEXT 0.994 :INFO : DMIXM and Projections 0.751D-01 0.994D+00 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.291D-04 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.943D-04 |PRATT|= 0.708D-04 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.235 0.000 0.000 155.235 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.492 0.000 0.000 121.492 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.235 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.492 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.235000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.492000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE689:689. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85689 *10**21 V / m**2 V20 TOT/SRF= 0.74209 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42844 0.00000 0.00000 -0.42844 0.00000 0.00000 0.00000 -0.42844 0.00000 0.00000 -0.42844 0.00000 0.00000 0.00000 0.85689 0.00000 0.00000 0.85689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93457 *10**21 V / m**2 V20 TOT/SRF= -1.67538 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96728 0.00000 0.00000 0.96728 0.00000 0.00000 0.00000 0.96728 0.00000 0.00000 0.96728 0.00000 0.00000 0.00000 -1.93457 0.00000 0.00000 -1.93457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07788 *10**21 V / m**2 V20 TOT/SRF= 0.93347 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 1.07788 0.00000 0.00000 1.07788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.37389 *10**21 V / m**2 V20 TOT/SRF= 2.92188 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68695 0.00000 0.00000 -1.68695 0.00000 0.00000 0.00000 -1.68695 0.00000 0.00000 -1.68695 0.00000 0.00000 0.00000 3.37389 0.00000 0.00000 3.37389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.696 0.000 0.000 740.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.996 0.000 0.000 884.996 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587506E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587506E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653854E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653854E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216255E-02 :DEN : DENSITY INTEGRALS = -19163.377656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04896 -0.28833 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451816 -3.3451816 -3.3410776 -3.3410776 -3.3353623 :EIG00006: -3.3344904 -1.9699406 -1.9696984 -1.9691173 -1.9691173 :EIG00011: -1.9690604 -1.9690604 -1.9689539 -1.9689340 -1.9680786 :EIG00016: -1.9680331 -1.7318189 -1.7151464 -0.7947189 -0.6966565 :EIG00021: -0.5456378 -0.5456378 -0.5190962 -0.5105741 -0.5105741 :EIG00026: -0.4260293 -0.2542984 -0.1731152 0.2467043 0.2830220 :EIG00031: 0.2856718 0.3035297 0.3035297 0.3386115 0.3386115 :EIG00036: 0.3438947 0.3945076 0.4135176 0.4135176 0.4139796 :EIG00041: 0.4139796 0.4919093 0.5299838 0.5305293 0.5573777 :EIG00046: 0.5573777 0.5723616 0.6798111 0.7547282 0.7547282 :EIG00051: 0.7580505 0.7830901 0.8341332 0.8354735 0.8365079 :EIG00056: 0.8476436 0.8476436 0.8566935 0.8566935 0.8584703 :EIG00061: 0.8619553 0.8664431 0.8664431 0.8737882 0.8822925 :EIG00066: 0.8822925 0.8997229 0.9359887 0.9628538 0.9929175 :EIG00071: 1.0102000 1.0599691 1.0797079 1.0869656 1.0869656 :EIG00076: 1.1075464 1.1075464 1.1827790 1.2506515 1.2506515 :EIG00081: 1.2673567 1.3575499 1.4378065 1.4616465 1.4616465 :EIG00086: 1.5270486 1.5308549 1.5705568 1.5767589 1.5767589 :EIG00091: 1.6784373 1.6784373 1.6931041 1.7609018 1.8689591 :EIG00096: 1.9086394 1.9086394 1.9480248 1.9673781 1.9673781 :EIG00101: 1.9685377 1.9909276 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370277 0.421602 2.00000000 :BAN00039: 39 0.378806 0.441265 2.00000000 :BAN00040: 40 0.401034 0.443098 2.00000000 :BAN00041: 41 0.413537 0.460262 2.00000000 :BAN00042: 42 0.442350 0.496346 2.00000000 :BAN00043: 43 0.452393 0.529986 2.00000000 :BAN00044: 44 0.460540 0.547861 1.98175702 :BAN00045: 45 0.496351 0.558875 1.93245803 :BAN00046: 46 0.498301 0.558875 1.90568205 :BAN00047: 47 0.516131 0.658459 0.09581702 :BAN00048: 48 0.519646 0.681881 0.08428587 :BAN00049: 49 0.595379 0.754728 0.00000000 :BAN00050: 50 0.595836 0.754728 0.00000000 :BAN00051: 51 0.744181 0.834991 0.00000000 :BAN00052: 52 0.783090 0.836201 0.00000000 :BAN00053: 53 0.821873 0.841597 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2011 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1576 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1292 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.902375 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599210.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5866 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905276 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208679 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364933 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846379267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241968836 Ry :2S 001: 2S -59.165445370 Ry :2PP001: 2P* -50.867748905 Ry :2P 001: 2P -49.950318114 Ry :3S 001: 3S -5.834060789 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.474 0.000 0.000 -585.474 :1S 002: 1S -860.074098412 Ry :2S 002: 2S -108.206317595 Ry :2PP002: 2P* -96.562897863 Ry :2P 002: 2P -93.875610170 Ry :3S 002: 3S -12.963133179 Ry :3PP002: 3P* -9.052089717 Ry :3P 002: 3P -8.683037842 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545769137 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.513 0.000 0.000 -763.513 :1S 004: 1S -2844.676094185 Ry :2S 004: 2S -451.660264574 Ry :2PP004: 2P* -425.874572433 Ry :2P 004: 2P -395.509219696 Ry :3S 004: 3S -95.665064668 Ry :3PP004: 3P* -84.799107867 Ry :3P 004: 3P -78.880619277 Ry :3DD004: 3D* -59.858789491 Ry :3D 004: 3D -58.592629802 Ry :4S 004: 4S -18.370923162 Ry :4PP004: 4P* -14.374112897 Ry :4P 004: 4P -13.116349209 Ry :4DD004: 4D* -6.567928892 Ry :4D 004: 4D -6.349813429 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842009 0.000000 14883.130993 14888.973002 :RTO002: 2 39.260816 0.000000 34991.571801 35030.832617 :RTO003: 3 15.200787 0.000000 304.050018 319.250805 :RTO004: 4 321.195546 0.000000 350518.810058 350840.005604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213188 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000639 :DIS : CHARGE DISTANCE ( 0.0008332 for atom 1 spin 1) 0.0003065 :BIG check (qbig,qrms,qtot) 0.278D-03 0.315D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.229D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.302D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.895D+00 :INFO : Block 4 0.218D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 7.8207 Expected 0.9942 Next 0.0794 All 9.8649 :INFO : Bounds 0.375D-01 0.200D+00 0.126D+01 0.375D-01 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 7.821 PRED 0.994 NEXT 0.079 :INFO : DMIXM and Projections 0.375D-01 0.794D-01 :DIRP : |BROYD|= 0.834D-04 |PRATT|= 0.332D-04 ANGLE= 94.2 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.351D-03 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.222 0.000 0.000 155.222 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.483 0.000 0.000 121.483 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.222 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.483 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.222000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.483000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE690:690. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85442 *10**21 V / m**2 V20 TOT/SRF= 0.73995 -0.03421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42721 0.00000 0.00000 -0.42721 0.00000 0.00000 0.00000 -0.42721 0.00000 0.00000 -0.42721 0.00000 0.00000 0.00000 0.85442 0.00000 0.00000 0.85442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93533 *10**21 V / m**2 V20 TOT/SRF= -1.67605 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96767 0.00000 0.00000 0.96767 0.00000 0.00000 0.00000 0.96767 0.00000 0.00000 0.96767 0.00000 0.00000 0.00000 -1.93533 0.00000 0.00000 -1.93533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07787 *10**21 V / m**2 V20 TOT/SRF= 0.93346 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53893 0.00000 0.00000 -0.53893 0.00000 0.00000 0.00000 -0.53893 0.00000 0.00000 -0.53893 0.00000 0.00000 0.00000 1.07787 0.00000 0.00000 1.07787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.37295 *10**21 V / m**2 V20 TOT/SRF= 2.92106 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68647 0.00000 0.00000 -1.68647 0.00000 0.00000 0.00000 -1.68647 0.00000 0.00000 -1.68647 0.00000 0.00000 0.00000 3.37295 0.00000 0.00000 3.37295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.783 0.000 0.000 740.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.169 0.000 0.000 885.169 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653880E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653880E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216261E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216261E-02 :DEN : DENSITY INTEGRALS = -19163.377527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04895 -0.28832 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451725 -3.3451725 -3.3410685 -3.3410685 -3.3353495 :EIG00006: -3.3344776 -1.9699432 -1.9697010 -1.9691195 -1.9691195 :EIG00011: -1.9690626 -1.9690626 -1.9689566 -1.9689367 -1.9680806 :EIG00016: -1.9680352 -1.7318226 -1.7151501 -0.7947224 -0.6966605 :EIG00021: -0.5456416 -0.5456416 -0.5190989 -0.5105778 -0.5105778 :EIG00026: -0.4260321 -0.2542968 -0.1731146 0.2467030 0.2830261 :EIG00031: 0.2856679 0.3035262 0.3035262 0.3386167 0.3386167 :EIG00036: 0.3438980 0.3945160 0.4135151 0.4135151 0.4139840 :EIG00041: 0.4139840 0.4919186 0.5299923 0.5305366 0.5573855 :EIG00046: 0.5573855 0.5723702 0.6798116 0.7547316 0.7547316 :EIG00051: 0.7580504 0.7830878 0.8341289 0.8354772 0.8365079 :EIG00056: 0.8476393 0.8476393 0.8566900 0.8566900 0.8584664 :EIG00061: 0.8619530 0.8664396 0.8664396 0.8737848 0.8822882 :EIG00066: 0.8822882 0.8997197 0.9359867 0.9628513 0.9929158 :EIG00071: 1.0101964 1.0599710 1.0797070 1.0869657 1.0869657 :EIG00076: 1.1075449 1.1075449 1.1827781 1.2506509 1.2506509 :EIG00081: 1.2673559 1.3575507 1.4378078 1.4616465 1.4616465 :EIG00086: 1.5270512 1.5308534 1.5705580 1.5767611 1.5767611 :EIG00091: 1.6784357 1.6784357 1.6931078 1.7609023 1.8689597 :EIG00096: 1.9086403 1.9086403 1.9480239 1.9673779 1.9673779 :EIG00101: 1.9685368 1.9909270 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370280 0.421607 2.00000000 :BAN00039: 39 0.378812 0.441273 2.00000000 :BAN00040: 40 0.401031 0.443107 2.00000000 :BAN00041: 41 0.413534 0.460271 2.00000000 :BAN00042: 42 0.442359 0.496355 2.00000000 :BAN00043: 43 0.452395 0.529995 2.00000000 :BAN00044: 44 0.460542 0.547867 1.98175663 :BAN00045: 45 0.496360 0.558883 1.93245071 :BAN00046: 46 0.498310 0.558883 1.90567876 :BAN00047: 47 0.516137 0.658463 0.09582071 :BAN00048: 48 0.519654 0.681882 0.08429318 :BAN00049: 49 0.595388 0.754732 0.00000000 :BAN00050: 50 0.595845 0.754732 0.00000000 :BAN00051: 51 0.744184 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836197 0.00000000 :BAN00053: 53 0.821870 0.841593 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1576 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1291 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.903830 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5866 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905372 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208656 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498938 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364940 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846255291 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241959959 Ry :2S 001: 2S -59.165437490 Ry :2PP001: 2P* -50.867740937 Ry :2P 001: 2P -49.950310154 Ry :3S 001: 3S -5.834050440 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.542 0.000 0.000 -585.542 :1S 002: 1S -860.074101619 Ry :2S 002: 2S -108.206320533 Ry :2PP002: 2P* -96.562900848 Ry :2P 002: 2P -93.875613151 Ry :3S 002: 3S -12.963135605 Ry :3PP002: 3P* -9.052092136 Ry :3P 002: 3P -8.683040251 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773857 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.666 0.000 0.000 -763.666 :1S 004: 1S -2844.676095787 Ry :2S 004: 2S -451.660266960 Ry :2PP004: 2P* -425.874574657 Ry :2P 004: 2P -395.509221978 Ry :3S 004: 3S -95.665068322 Ry :3PP004: 3P* -84.799111463 Ry :3P 004: 3P -78.880622926 Ry :3DD004: 3D* -59.858792987 Ry :3D 004: 3D -58.592633319 Ry :4S 004: 4S -18.370927368 Ry :4PP004: 4P* -14.374117092 Ry :4P 004: 4P -13.116353401 Ry :4DD004: 4D* -6.567933053 Ry :4D 004: 4D -6.349817587 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841955 0.000000 14883.130123 14888.972078 :RTO002: 2 39.260868 0.000000 34991.571432 35030.832300 :RTO003: 3 15.200791 0.000000 304.050021 319.250812 :RTO004: 4 321.195638 0.000000 350518.808261 350840.003899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230427 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002764 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000562 :DIS : CHARGE DISTANCE ( 0.0007733 for atom 1 spin 1) 0.0002813 :BIG check (qbig,qrms,qtot) 0.258D-03 0.291D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10933 DISTAN 0.224D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.283D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.580D+00 :INFO : Block 3 0.913D+00 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9562 Expected 0.0794 Next 0.0839 All 0.9368 :INFO : Bounds 0.401D-01 0.200D+00 0.119D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 3.674 RED 0.956 PRED 0.079 NEXT 0.084 :INFO : DMIXM and Projections 0.401D-01 0.839D-01 :DIRP : |BROYD|= 0.219D-04 |PRATT|= 0.359D-04 ANGLE= 88.5 DEGREES :DIRB : |BROYD|= 0.885D-04 |PRATT|= 0.352D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.241 0.000 0.000 155.241 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.503 0.000 0.000 121.503 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.241 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.503 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.241000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.503000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE691:691. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85389 *10**21 V / m**2 V20 TOT/SRF= 0.73949 -0.03421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42695 0.00000 0.00000 -0.42695 0.00000 0.00000 0.00000 -0.42695 0.00000 0.00000 -0.42695 0.00000 0.00000 0.00000 0.85389 0.00000 0.00000 0.85389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93522 *10**21 V / m**2 V20 TOT/SRF= -1.67595 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96761 0.00000 0.00000 0.96761 0.00000 0.00000 0.00000 0.96761 0.00000 0.00000 0.96761 0.00000 0.00000 0.00000 -1.93522 0.00000 0.00000 -1.93522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07789 *10**21 V / m**2 V20 TOT/SRF= 0.93348 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 1.07789 0.00000 0.00000 1.07789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.37300 *10**21 V / m**2 V20 TOT/SRF= 2.92110 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68650 0.00000 0.00000 -1.68650 0.00000 0.00000 0.00000 -1.68650 0.00000 0.00000 -1.68650 0.00000 0.00000 0.00000 3.37300 0.00000 0.00000 3.37300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.779 0.000 0.000 740.779 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.188 0.000 0.000 885.188 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985070E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653893E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653893E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216265E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216265E-02 :DEN : DENSITY INTEGRALS = -19163.377766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28831 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451652 -3.3451652 -3.3410611 -3.3410611 -3.3353420 :EIG00006: -3.3344701 -1.9699432 -1.9697010 -1.9691194 -1.9691194 :EIG00011: -1.9690625 -1.9690625 -1.9689566 -1.9689367 -1.9680805 :EIG00016: -1.9680351 -1.7318239 -1.7151515 -0.7947226 -0.6966603 :EIG00021: -0.5456429 -0.5456429 -0.5191001 -0.5105792 -0.5105792 :EIG00026: -0.4260328 -0.2542960 -0.1731141 0.2467036 0.2830281 :EIG00031: 0.2856678 0.3035261 0.3035261 0.3386198 0.3386198 :EIG00036: 0.3439006 0.3945217 0.4135158 0.4135158 0.4139866 :EIG00041: 0.4139866 0.4919240 0.5299990 0.5305408 0.5573901 :EIG00046: 0.5573901 0.5723769 0.6798121 0.7547341 0.7547341 :EIG00051: 0.7580506 0.7830868 0.8341274 0.8354802 0.8365080 :EIG00056: 0.8476377 0.8476377 0.8566885 0.8566885 0.8584648 :EIG00061: 0.8619518 0.8664380 0.8664380 0.8737834 0.8822866 :EIG00066: 0.8822866 0.8997186 0.9359860 0.9628505 0.9929153 :EIG00071: 1.0101952 1.0599721 1.0797069 1.0869660 1.0869660 :EIG00076: 1.1075445 1.1075445 1.1827781 1.2506511 1.2506511 :EIG00081: 1.2673561 1.3575512 1.4378084 1.4616467 1.4616467 :EIG00086: 1.5270528 1.5308528 1.5705582 1.5767622 1.5767622 :EIG00091: 1.6784357 1.6784357 1.6931095 1.7609027 1.8689600 :EIG00096: 1.9086406 1.9086406 1.9480237 1.9673782 1.9673782 :EIG00101: 1.9685366 1.9909274 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421609 2.00000000 :BAN00039: 39 0.378815 0.441278 2.00000000 :BAN00040: 40 0.401031 0.443111 2.00000000 :BAN00041: 41 0.413535 0.460277 2.00000000 :BAN00042: 42 0.442364 0.496361 2.00000000 :BAN00043: 43 0.452397 0.530001 2.00000000 :BAN00044: 44 0.460543 0.547870 1.98175709 :BAN00045: 45 0.496367 0.558887 1.93244696 :BAN00046: 46 0.498315 0.558887 1.90567830 :BAN00047: 47 0.516142 0.658465 0.09582162 :BAN00048: 48 0.519659 0.681884 0.08429602 :BAN00049: 49 0.595394 0.754734 0.00000000 :BAN00050: 50 0.595851 0.754734 0.00000000 :BAN00051: 51 0.744186 0.834986 0.00000000 :BAN00052: 52 0.783087 0.836195 0.00000000 :BAN00053: 53 0.821869 0.841592 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048682 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1576 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1291 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.904035 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5866 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905529 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208649 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498945 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364928 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846086930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241949969 Ry :2S 001: 2S -59.165427778 Ry :2PP001: 2P* -50.867731154 Ry :2P 001: 2P -49.950300378 Ry :3S 001: 3S -5.834042831 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.543 0.000 0.000 -585.543 :1S 002: 1S -860.074101214 Ry :2S 002: 2S -108.206320244 Ry :2PP002: 2P* -96.562900540 Ry :2P 002: 2P -93.875612846 Ry :3S 002: 3S -12.963135557 Ry :3PP002: 3P* -9.052092090 Ry :3P 002: 3P -8.683040209 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545771979 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.682 0.000 0.000 -763.682 :1S 004: 1S -2844.676097260 Ry :2S 004: 2S -451.660268579 Ry :2PP004: 2P* -425.874576247 Ry :2P 004: 2P -395.509223579 Ry :3S 004: 3S -95.665070143 Ry :3PP004: 3P* -84.799113275 Ry :3P 004: 3P -78.880624745 Ry :3DD004: 3D* -59.858794785 Ry :3D 004: 3D -58.592635120 Ry :4S 004: 4S -18.370929169 Ry :4PP004: 4P* -14.374118884 Ry :4P 004: 4P -13.116355183 Ry :4DD004: 4D* -6.567934810 Ry :4D 004: 4D -6.349819340 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841939 0.000000 14883.129843 14888.971781 :RTO002: 2 39.260878 0.000000 34991.571310 35030.832188 :RTO003: 3 15.200784 0.000000 304.050020 319.250805 :RTO004: 4 321.195711 0.000000 350518.807844 350840.003555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230555 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213233 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964347 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007269 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002626 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000217 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000503 :DIS : CHARGE DISTANCE ( 0.0007269 for atom 1 spin 1) 0.0002654 :BIG check (qbig,qrms,qtot) 0.242D-03 0.274D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10934 DISTAN 0.220D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.267D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.934D+00 :INFO : Block 4 0.232D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.9628 Expected 0.0839 Next 0.0899 All 0.9440 :INFO : Bounds 0.425D-01 0.200D+00 0.111D+01 0.425D-01 :DIRM : MEMORY 8/8 RESCALE 3.818 RED 0.963 PRED 0.084 NEXT 0.090 :INFO : DMIXM and Projections 0.425D-01 0.899D-01 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.388D-04 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.778D-04 |PRATT|= 0.352D-03 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.236 0.000 0.000 155.236 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.506 0.000 0.000 121.506 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.236 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.506 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.236000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.506000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE692:692. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85399 *10**21 V / m**2 V20 TOT/SRF= 0.73958 -0.03421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42700 0.00000 0.00000 -0.42700 0.00000 0.00000 0.00000 -0.42700 0.00000 0.00000 -0.42700 0.00000 0.00000 0.00000 0.85399 0.00000 0.00000 0.85399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93506 *10**21 V / m**2 V20 TOT/SRF= -1.67581 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96753 0.00000 0.00000 0.96753 0.00000 0.00000 0.00000 0.96753 0.00000 0.00000 0.96753 0.00000 0.00000 0.00000 -1.93506 0.00000 0.00000 -1.93506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07789 *10**21 V / m**2 V20 TOT/SRF= 0.93348 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 1.07789 0.00000 0.00000 1.07789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89478E-01 :EFG004: EFG = 3.37318 *10**21 V / m**2 V20 TOT/SRF= 2.92126 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68659 0.00000 0.00000 -1.68659 0.00000 0.00000 0.00000 -1.68659 0.00000 0.00000 -1.68659 0.00000 0.00000 0.00000 3.37318 0.00000 0.00000 3.37318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.749 0.000 0.000 740.749 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.154 0.000 0.000 885.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653894E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653894E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216266E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216266E-02 :DEN : DENSITY INTEGRALS = -19163.377891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28831 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451615 -3.3451615 -3.3410575 -3.3410575 -3.3353380 :EIG00006: -3.3344661 -1.9699433 -1.9697012 -1.9691196 -1.9691196 :EIG00011: -1.9690627 -1.9690627 -1.9689567 -1.9689368 -1.9680807 :EIG00016: -1.9680353 -1.7318246 -1.7151521 -0.7947226 -0.6966598 :EIG00021: -0.5456434 -0.5456434 -0.5191007 -0.5105797 -0.5105797 :EIG00026: -0.4260331 -0.2542957 -0.1731141 0.2467040 0.2830288 :EIG00031: 0.2856680 0.3035262 0.3035262 0.3386214 0.3386214 :EIG00036: 0.3439019 0.3945244 0.4135164 0.4135164 0.4139879 :EIG00041: 0.4139879 0.4919269 0.5300022 0.5305430 0.5573924 :EIG00046: 0.5573924 0.5723802 0.6798122 0.7547353 0.7547353 :EIG00051: 0.7580508 0.7830864 0.8341268 0.8354817 0.8365080 :EIG00056: 0.8476371 0.8476371 0.8566878 0.8566878 0.8584641 :EIG00061: 0.8619513 0.8664373 0.8664373 0.8737828 0.8822860 :EIG00066: 0.8822860 0.8997180 0.9359859 0.9628502 0.9929152 :EIG00071: 1.0101946 1.0599728 1.0797068 1.0869661 1.0869661 :EIG00076: 1.1075444 1.1075444 1.1827781 1.2506511 1.2506511 :EIG00081: 1.2673563 1.3575514 1.4378084 1.4616467 1.4616467 :EIG00086: 1.5270535 1.5308524 1.5705583 1.5767627 1.5767627 :EIG00091: 1.6784357 1.6784357 1.6931102 1.7609029 1.8689602 :EIG00096: 1.9086407 1.9086407 1.9480237 1.9673783 1.9673783 :EIG00101: 1.9685366 1.9909277 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370284 0.421610 2.00000000 :BAN00039: 39 0.378817 0.441281 2.00000000 :BAN00040: 40 0.401032 0.443114 2.00000000 :BAN00041: 41 0.413535 0.460280 2.00000000 :BAN00042: 42 0.442366 0.496364 2.00000000 :BAN00043: 43 0.452398 0.530005 2.00000000 :BAN00044: 44 0.460544 0.547872 1.98175718 :BAN00045: 45 0.496370 0.558890 1.93244503 :BAN00046: 46 0.498318 0.558890 1.90567792 :BAN00047: 47 0.516144 0.658467 0.09582216 :BAN00048: 48 0.519662 0.681884 0.08429771 :BAN00049: 49 0.595397 0.754735 0.00000000 :BAN00050: 50 0.595854 0.754735 0.00000000 :BAN00051: 51 0.744187 0.834985 0.00000000 :BAN00052: 52 0.783086 0.836195 0.00000000 :BAN00053: 53 0.821869 0.841591 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2009 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1576 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1291 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.904197 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905653 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208649 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498949 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364888 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.846001640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241945651 Ry :2S 001: 2S -59.165423005 Ry :2PP001: 2P* -50.867726420 Ry :2P 001: 2P -49.950295641 Ry :3S 001: 3S -5.834038984 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.524 0.000 0.000 -585.524 :1S 002: 1S -860.074100830 Ry :2S 002: 2S -108.206319959 Ry :2PP002: 2P* -96.562900232 Ry :2P 002: 2P -93.875612541 Ry :3S 002: 3S -12.963135679 Ry :3PP002: 3P* -9.052092216 Ry :3P 002: 3P -8.683040342 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770503 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.652 0.000 0.000 -763.652 :1S 004: 1S -2844.676098291 Ry :2S 004: 2S -451.660269527 Ry :2PP004: 2P* -425.874577213 Ry :2P 004: 2P -395.509224538 Ry :3S 004: 3S -95.665070942 Ry :3PP004: 3P* -84.799114081 Ry :3P 004: 3P -78.880625544 Ry :3DD004: 3D* -59.858795604 Ry :3D 004: 3D -58.592635936 Ry :4S 004: 4S -18.370929861 Ry :4PP004: 4P* -14.374119574 Ry :4P 004: 4P -13.116355869 Ry :4DD004: 4D* -6.567935491 Ry :4D 004: 4D -6.349820021 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841930 0.000000 14883.129887 14888.971817 :RTO002: 2 39.260888 0.000000 34991.571314 35030.832201 :RTO003: 3 15.200780 0.000000 304.050019 319.250799 :RTO004: 4 321.195743 0.000000 350518.808001 350840.003743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230627 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213219 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0007026 for atom 1 spin 1) 0.0002570 :BIG check (qbig,qrms,qtot) 0.234D-03 0.265D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10933 DISTAN 0.215D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.258D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.957D+00 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.172D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9723 Expected 0.0899 Next 0.0937 All 0.9674 :INFO : Bounds 0.439D-01 0.200D+00 0.107D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 3.988 RED 0.972 PRED 0.090 NEXT 0.094 :INFO : DMIXM and Projections 0.439D-01 0.937D-01 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.409D-04 ANGLE= 53.0 DEGREES :DIRB : |BROYD|= 0.954D-04 |PRATT|= 0.352D-03 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233274 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213523 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964963 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.225 0.000 0.000 155.225 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.502 0.000 0.000 121.502 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.225 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.502 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.225000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.502000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE693:693. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85400 *10**21 V / m**2 V20 TOT/SRF= 0.73959 -0.03421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42700 0.00000 0.00000 -0.42700 0.00000 0.00000 0.00000 -0.42700 0.00000 0.00000 -0.42700 0.00000 0.00000 0.00000 0.85400 0.00000 0.00000 0.85400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93504 *10**21 V / m**2 V20 TOT/SRF= -1.67580 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96752 0.00000 0.00000 0.96752 0.00000 0.00000 0.00000 0.96752 0.00000 0.00000 0.96752 0.00000 0.00000 0.00000 -1.93504 0.00000 0.00000 -1.93504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07790 *10**21 V / m**2 V20 TOT/SRF= 0.93349 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53895 0.00000 0.00000 -0.53895 0.00000 0.00000 0.00000 -0.53895 0.00000 0.00000 -0.53895 0.00000 0.00000 0.00000 1.07790 0.00000 0.00000 1.07790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89478E-01 :EFG004: EFG = 3.37339 *10**21 V / m**2 V20 TOT/SRF= 2.92144 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68669 0.00000 0.00000 -1.68669 0.00000 0.00000 0.00000 -1.68669 0.00000 0.00000 -1.68669 0.00000 0.00000 0.00000 3.37339 0.00000 0.00000 3.37339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.730 0.000 0.000 740.730 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.109 0.000 0.000 885.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653892E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653892E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216264E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216264E-02 :DEN : DENSITY INTEGRALS = -19163.378105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28831 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451582 -3.3451582 -3.3410542 -3.3410542 -3.3353338 :EIG00006: -3.3344619 -1.9699441 -1.9697020 -1.9691204 -1.9691204 :EIG00011: -1.9690635 -1.9690635 -1.9689575 -1.9689376 -1.9680815 :EIG00016: -1.9680361 -1.7318243 -1.7151519 -0.7947225 -0.6966597 :EIG00021: -0.5456431 -0.5456431 -0.5191007 -0.5105795 -0.5105795 :EIG00026: -0.4260330 -0.2542961 -0.1731145 0.2467042 0.2830292 :EIG00031: 0.2856681 0.3035263 0.3035263 0.3386228 0.3386228 :EIG00036: 0.3439028 0.3945266 0.4135168 0.4135168 0.4139888 :EIG00041: 0.4139888 0.4919299 0.5300050 0.5305452 0.5573945 :EIG00046: 0.5573945 0.5723830 0.6798122 0.7547363 0.7547363 :EIG00051: 0.7580514 0.7830866 0.8341273 0.8354828 0.8365080 :EIG00056: 0.8476376 0.8476376 0.8566881 0.8566881 0.8584645 :EIG00061: 0.8619514 0.8664377 0.8664377 0.8737831 0.8822866 :EIG00066: 0.8822866 0.8997181 0.9359866 0.9628503 0.9929156 :EIG00071: 1.0101948 1.0599735 1.0797067 1.0869661 1.0869661 :EIG00076: 1.1075445 1.1075445 1.1827783 1.2506511 1.2506511 :EIG00081: 1.2673567 1.3575515 1.4378082 1.4616468 1.4616468 :EIG00086: 1.5270539 1.5308523 1.5705580 1.5767631 1.5767631 :EIG00091: 1.6784357 1.6784357 1.6931105 1.7609033 1.8689604 :EIG00096: 1.9086409 1.9086409 1.9480240 1.9673783 1.9673783 :EIG00101: 1.9685367 1.9909281 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370284 0.421611 2.00000000 :BAN00039: 39 0.378818 0.441283 2.00000000 :BAN00040: 40 0.401032 0.443116 2.00000000 :BAN00041: 41 0.413536 0.460282 2.00000000 :BAN00042: 42 0.442368 0.496367 2.00000000 :BAN00043: 43 0.452399 0.530008 2.00000000 :BAN00044: 44 0.460544 0.547874 1.98175689 :BAN00045: 45 0.496373 0.558892 1.93244326 :BAN00046: 46 0.498321 0.558892 1.90567711 :BAN00047: 47 0.516145 0.658468 0.09582288 :BAN00048: 48 0.519664 0.681884 0.08429987 :BAN00049: 49 0.595400 0.754736 0.00000000 :BAN00050: 50 0.595857 0.754736 0.00000000 :BAN00051: 51 0.744188 0.834986 0.00000000 :BAN00052: 52 0.783087 0.836195 0.00000000 :BAN00053: 53 0.821869 0.841592 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2009 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1576 2.4405 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1290 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.904533 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905784 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208647 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498951 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364854 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845931604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241941579 Ry :2S 001: 2S -59.165418208 Ry :2PP001: 2P* -50.867721692 Ry :2P 001: 2P -49.950290907 Ry :3S 001: 3S -5.834035225 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.509 0.000 0.000 -585.509 :1S 002: 1S -860.074101049 Ry :2S 002: 2S -108.206320279 Ry :2PP002: 2P* -96.562900527 Ry :2P 002: 2P -93.875612839 Ry :3S 002: 3S -12.963136496 Ry :3PP002: 3P* -9.052093036 Ry :3P 002: 3P -8.683041172 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770500 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.612 0.000 0.000 -763.612 :1S 004: 1S -2844.676097682 Ry :2S 004: 2S -451.660268866 Ry :2PP004: 2P* -425.874576564 Ry :2P 004: 2P -395.509223885 Ry :3S 004: 3S -95.665070198 Ry :3PP004: 3P* -84.799113340 Ry :3P 004: 3P -78.880624801 Ry :3DD004: 3D* -59.858794869 Ry :3D 004: 3D -58.592635200 Ry :4S 004: 4S -18.370929210 Ry :4PP004: 4P* -14.374118933 Ry :4P 004: 4P -13.116355241 Ry :4DD004: 4D* -6.567934893 Ry :4D 004: 4D -6.349819427 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841923 0.000000 14883.129940 14888.971863 :RTO002: 2 39.260911 0.000000 34991.571328 35030.832238 :RTO003: 3 15.200781 0.000000 304.050019 319.250800 :RTO004: 4 321.195734 0.000000 350518.808136 350840.003870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4144582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477861 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964401 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233274 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213523 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964963 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000228 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0006765 for atom 1 spin 1) 0.0002474 :BIG check (qbig,qrms,qtot) 0.225D-03 0.255D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10931 DISTAN 0.208D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.248D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.552D+00 :INFO : Block 3 0.984D+00 :INFO : Block 4 0.240D+01 :INFO : Block 5 0.179D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.9653 Expected 0.0937 Next 0.0973 All 0.9629 :INFO : Bounds 0.456D-01 0.200D+00 0.103D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.182 RED 0.965 PRED 0.094 NEXT 0.097 :INFO : DMIXM and Projections 0.456D-01 0.973D-01 :DIRP : |BROYD|= 0.950D-04 |PRATT|= 0.431D-04 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.343D-03 |PRATT|= 0.352D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.221 0.000 0.000 155.221 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.497 0.000 0.000 121.497 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.221 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.497 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.221000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.497000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE694:694. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85344 *10**21 V / m**2 V20 TOT/SRF= 0.73910 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42672 0.00000 0.00000 -0.42672 0.00000 0.00000 0.00000 -0.42672 0.00000 0.00000 -0.42672 0.00000 0.00000 0.00000 0.85344 0.00000 0.00000 0.85344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93531 *10**21 V / m**2 V20 TOT/SRF= -1.67603 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96766 0.00000 0.00000 0.96766 0.00000 0.00000 0.00000 0.96766 0.00000 0.00000 0.96766 0.00000 0.00000 0.00000 -1.93531 0.00000 0.00000 -1.93531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07798 *10**21 V / m**2 V20 TOT/SRF= 0.93355 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53899 0.00000 0.00000 -0.53899 0.00000 0.00000 0.00000 -0.53899 0.00000 0.00000 -0.53899 0.00000 0.00000 0.00000 1.07798 0.00000 0.00000 1.07798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.37404 *10**21 V / m**2 V20 TOT/SRF= 2.92201 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68702 0.00000 0.00000 -1.68702 0.00000 0.00000 0.00000 -1.68702 0.00000 0.00000 -1.68702 0.00000 0.00000 0.00000 3.37404 0.00000 0.00000 3.37404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.696 0.000 0.000 740.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.982 0.000 0.000 884.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587631E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587631E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653884E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653884E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216252E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216252E-02 :DEN : DENSITY INTEGRALS = -19163.379022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28831 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451460 -3.3451460 -3.3410419 -3.3410419 -3.3353176 :EIG00006: -3.3344457 -1.9699477 -1.9697055 -1.9691240 -1.9691240 :EIG00011: -1.9690671 -1.9690671 -1.9689610 -1.9689412 -1.9680852 :EIG00016: -1.9680397 -1.7318225 -1.7151500 -0.7947225 -0.6966600 :EIG00021: -0.5456414 -0.5456414 -0.5190998 -0.5105777 -0.5105777 :EIG00026: -0.4260325 -0.2542978 -0.1731167 0.2467047 0.2830307 :EIG00031: 0.2856681 0.3035264 0.3035264 0.3386275 0.3386275 :EIG00036: 0.3439057 0.3945341 0.4135178 0.4135178 0.4139915 :EIG00041: 0.4139915 0.4919410 0.5300151 0.5305538 0.5574021 :EIG00046: 0.5574021 0.5723932 0.6798120 0.7547403 0.7547403 :EIG00051: 0.7580543 0.7830881 0.8341301 0.8354866 0.8365078 :EIG00056: 0.8476406 0.8476406 0.8566903 0.8566903 0.8584670 :EIG00061: 0.8619531 0.8664402 0.8664402 0.8737853 0.8822898 :EIG00066: 0.8822898 0.8997192 0.9359898 0.9628515 0.9929175 :EIG00071: 1.0101963 1.0599760 1.0797065 1.0869663 1.0869663 :EIG00076: 1.1075451 1.1075451 1.1827789 1.2506512 1.2506512 :EIG00081: 1.2673582 1.3575517 1.4378075 1.4616471 1.4616471 :EIG00086: 1.5270549 1.5308523 1.5705567 1.5767645 1.5767645 :EIG00091: 1.6784359 1.6784359 1.6931112 1.7609046 1.8689611 :EIG00096: 1.9086412 1.9086412 1.9480253 1.9673784 1.9673784 :EIG00101: 1.9685369 1.9909298 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370287 0.421612 2.00000000 :BAN00039: 39 0.378822 0.441292 2.00000000 :BAN00040: 40 0.401032 0.443124 2.00000000 :BAN00041: 41 0.413537 0.460291 2.00000000 :BAN00042: 42 0.442376 0.496378 2.00000000 :BAN00043: 43 0.452401 0.530018 2.00000000 :BAN00044: 44 0.460545 0.547881 1.98175545 :BAN00045: 45 0.496383 0.558899 1.93243683 :BAN00046: 46 0.498330 0.558899 1.90567372 :BAN00047: 47 0.516152 0.658473 0.09582572 :BAN00048: 48 0.519673 0.681885 0.08430828 :BAN00049: 49 0.595410 0.754740 0.00000000 :BAN00050: 50 0.595867 0.754740 0.00000000 :BAN00051: 51 0.744192 0.834989 0.00000000 :BAN00052: 52 0.783088 0.836198 0.00000000 :BAN00053: 53 0.821872 0.841595 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1576 2.4404 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.905969 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906251 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421331 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208633 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498954 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364773 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845682466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241925770 Ry :2S 001: 2S -59.165399940 Ry :2PP001: 2P* -50.867703635 Ry :2P 001: 2P -49.950272834 Ry :3S 001: 3S -5.834021094 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.474 0.000 0.000 -585.474 :1S 002: 1S -860.074102602 Ry :2S 002: 2S -108.206322172 Ry :2PP002: 2P* -96.562902336 Ry :2P 002: 2P -93.875614660 Ry :3S 002: 3S -12.963140037 Ry :3PP002: 3P* -9.052096593 Ry :3P 002: 3P -8.683044760 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773127 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.501 0.000 0.000 -763.501 :1S 004: 1S -2844.676093166 Ry :2S 004: 2S -451.660264341 Ry :2PP004: 2P* -425.874572043 Ry :2P 004: 2P -395.509219363 Ry :3S 004: 3S -95.665065711 Ry :3PP004: 3P* -84.799108848 Ry :3P 004: 3P -78.880620321 Ry :3DD004: 3D* -59.858790371 Ry :3D 004: 3D -58.592630704 Ry :4S 004: 4S -18.370925412 Ry :4PP004: 4P* -14.374115185 Ry :4P 004: 4P -13.116351555 Ry :4DD004: 4D* -6.567931352 Ry :4D 004: 4D -6.349815908 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841903 0.000000 14883.129932 14888.971835 :RTO002: 2 39.261006 0.000000 34991.571325 35030.832331 :RTO003: 3 15.200791 0.000000 304.050021 319.250812 :RTO004: 4 321.195658 0.000000 350518.808190 350840.003848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476910 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213311 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964431 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000151 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0005762 for atom 1 spin 1) 0.0002104 :BIG check (qbig,qrms,qtot) 0.192D-03 0.217D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10928 DISTAN 0.183D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.212D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 0.8672 Expected 0.0973 Next 0.1174 All 0.8539 :INFO : Bounds 0.534D-01 0.200D+00 0.852D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.402 RED 0.867 PRED 0.097 NEXT 0.117 :INFO : DMIXM and Projections 0.534D-01 0.117D+00 :DIRP : |BROYD|= 0.444D-04 |PRATT|= 0.468D-04 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.352D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235422 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.222 0.000 0.000 155.222 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.481 0.000 0.000 121.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.222 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.222000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.481000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE695:695. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85324 *10**21 V / m**2 V20 TOT/SRF= 0.73893 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42662 0.00000 0.00000 -0.42662 0.00000 0.00000 0.00000 -0.42662 0.00000 0.00000 -0.42662 0.00000 0.00000 0.00000 0.85324 0.00000 0.00000 0.85324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93561 *10**21 V / m**2 V20 TOT/SRF= -1.67629 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96780 0.00000 0.00000 0.96780 0.00000 0.00000 0.00000 0.96780 0.00000 0.00000 0.96780 0.00000 0.00000 0.00000 -1.93561 0.00000 0.00000 -1.93561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07801 *10**21 V / m**2 V20 TOT/SRF= 0.93359 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53901 0.00000 0.00000 -0.53901 0.00000 0.00000 0.00000 -0.53901 0.00000 0.00000 -0.53901 0.00000 0.00000 0.00000 1.07801 0.00000 0.00000 1.07801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.37430 *10**21 V / m**2 V20 TOT/SRF= 2.92223 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68715 0.00000 0.00000 -1.68715 0.00000 0.00000 0.00000 -1.68715 0.00000 0.00000 -1.68715 0.00000 0.00000 0.00000 3.37430 0.00000 0.00000 3.37430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.684 0.000 0.000 740.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.957 0.000 0.000 884.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983940E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587609E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653879E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653879E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216248E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216248E-02 :DEN : DENSITY INTEGRALS = -19163.379295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28830 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451411 -3.3451411 -3.3410370 -3.3410370 -3.3353109 :EIG00006: -3.3344390 -1.9699496 -1.9697075 -1.9691259 -1.9691259 :EIG00011: -1.9690690 -1.9690690 -1.9689630 -1.9689431 -1.9680871 :EIG00016: -1.9680417 -1.7318219 -1.7151494 -0.7947227 -0.6966604 :EIG00021: -0.5456408 -0.5456408 -0.5190996 -0.5105770 -0.5105770 :EIG00026: -0.4260325 -0.2542986 -0.1731176 0.2467048 0.2830313 :EIG00031: 0.2856680 0.3035262 0.3035262 0.3386294 0.3386294 :EIG00036: 0.3439067 0.3945371 0.4135180 0.4135180 0.4139927 :EIG00041: 0.4139927 0.4919457 0.5300192 0.5305574 0.5574052 :EIG00046: 0.5574052 0.5723973 0.6798119 0.7547419 0.7547419 :EIG00051: 0.7580555 0.7830886 0.8341310 0.8354881 0.8365077 :EIG00056: 0.8476416 0.8476416 0.8566909 0.8566909 0.8584678 :EIG00061: 0.8619536 0.8664409 0.8664409 0.8737860 0.8822909 :EIG00066: 0.8822909 0.8997196 0.9359909 0.9628518 0.9929182 :EIG00071: 1.0101968 1.0599770 1.0797064 1.0869662 1.0869662 :EIG00076: 1.1075452 1.1075452 1.1827791 1.2506512 1.2506512 :EIG00081: 1.2673588 1.3575517 1.4378073 1.4616471 1.4616471 :EIG00086: 1.5270553 1.5308522 1.5705562 1.5767650 1.5767650 :EIG00091: 1.6784360 1.6784360 1.6931114 1.7609052 1.8689613 :EIG00096: 1.9086413 1.9086413 1.9480259 1.9673783 1.9673783 :EIG00101: 1.9685369 1.9909304 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421613 2.00000000 :BAN00039: 39 0.378823 0.441295 2.00000000 :BAN00040: 40 0.401032 0.443127 2.00000000 :BAN00041: 41 0.413537 0.460295 2.00000000 :BAN00042: 42 0.442379 0.496383 2.00000000 :BAN00043: 43 0.452402 0.530022 2.00000000 :BAN00044: 44 0.460545 0.547884 1.98175474 :BAN00045: 45 0.496387 0.558902 1.93243423 :BAN00046: 46 0.498334 0.558902 1.90567217 :BAN00047: 47 0.516154 0.658474 0.09582697 :BAN00048: 48 0.519677 0.681885 0.08431188 :BAN00049: 49 0.595414 0.754742 0.00000000 :BAN00050: 50 0.595871 0.754742 0.00000000 :BAN00051: 51 0.744194 0.834989 0.00000000 :BAN00052: 52 0.783089 0.836199 0.00000000 :BAN00053: 53 0.821872 0.841595 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1576 2.4404 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.906612 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906442 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208624 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498955 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.364747 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845595544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241919774 Ry :2S 001: 2S -59.165392663 Ry :2PP001: 2P* -50.867696480 Ry :2P 001: 2P -49.950265668 Ry :3S 001: 3S -5.834015306 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.459 0.000 0.000 -585.459 :1S 002: 1S -860.074104584 Ry :2S 002: 2S -108.206324068 Ry :2PP002: 2P* -96.562904243 Ry :2P 002: 2P -93.875616564 Ry :3S 002: 3S -12.963141983 Ry :3PP002: 3P* -9.052098540 Ry :3P 002: 3P -8.683046709 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545774388 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.480 0.000 0.000 -763.480 :1S 004: 1S -2844.676092091 Ry :2S 004: 2S -451.660263196 Ry :2PP004: 2P* -425.874570914 Ry :2P 004: 2P -395.509218228 Ry :3S 004: 3S -95.665064453 Ry :3PP004: 3P* -84.799107594 Ry :3P 004: 3P -78.880619064 Ry :3DD004: 3D* -59.858789125 Ry :3D 004: 3D -58.592629457 Ry :4S 004: 4S -18.370924269 Ry :4PP004: 4P* -14.374114057 Ry :4P 004: 4P -13.116350443 Ry :4DD004: 4D* -6.567930280 Ry :4D 004: 4D -6.349814842 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841895 0.000000 14883.129976 14888.971871 :RTO002: 2 39.261048 0.000000 34991.571361 35030.832409 :RTO003: 3 15.200796 0.000000 304.050022 319.250817 :RTO004: 4 321.195635 0.000000 350518.808312 350840.003947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235422 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000124 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000434 :DIS : CHARGE DISTANCE ( 0.0005349 for atom 1 spin 1) 0.0001953 :BIG check (qbig,qrms,qtot) 0.178D-03 0.201D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10927 DISTAN 0.172D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.197D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.260D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9354 Expected 0.1174 Next 0.1283 All 0.9294 :INFO : Bounds 0.574D-01 0.200D+00 0.779D+00 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 4.657 RED 0.935 PRED 0.117 NEXT 0.128 :INFO : DMIXM and Projections 0.574D-01 0.128D+00 :DIRP : |BROYD|= 0.566D-04 |PRATT|= 0.502D-04 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.353D-03 ANGLE= 55.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.225 0.000 0.000 155.225 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.477 0.000 0.000 121.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.225 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.225000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.477000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE696:696. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85314 *10**21 V / m**2 V20 TOT/SRF= 0.73884 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42657 0.00000 0.00000 -0.42657 0.00000 0.00000 0.00000 -0.42657 0.00000 0.00000 -0.42657 0.00000 0.00000 0.00000 0.85314 0.00000 0.00000 0.85314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93630 *10**21 V / m**2 V20 TOT/SRF= -1.67689 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96815 0.00000 0.00000 0.96815 0.00000 0.00000 0.00000 0.96815 0.00000 0.00000 0.96815 0.00000 0.00000 0.00000 -1.93630 0.00000 0.00000 -1.93630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07807 *10**21 V / m**2 V20 TOT/SRF= 0.93364 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53904 0.00000 0.00000 -0.53904 0.00000 0.00000 0.00000 -0.53904 0.00000 0.00000 -0.53904 0.00000 0.00000 0.00000 1.07807 0.00000 0.00000 1.07807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.37453 *10**21 V / m**2 V20 TOT/SRF= 2.92243 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68726 0.00000 0.00000 -1.68726 0.00000 0.00000 0.00000 -1.68726 0.00000 0.00000 -1.68726 0.00000 0.00000 0.00000 3.37453 0.00000 0.00000 3.37453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.665 0.000 0.000 740.665 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.991 0.000 0.000 884.991 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587558E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653873E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653873E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216246E-02 :DEN : DENSITY INTEGRALS = -19163.379326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28830 -0.76063 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451356 -3.3451356 -3.3410315 -3.3410315 -3.3353034 :EIG00006: -3.3344314 -1.9699522 -1.9697101 -1.9691285 -1.9691285 :EIG00011: -1.9690716 -1.9690716 -1.9689656 -1.9689457 -1.9680896 :EIG00016: -1.9680442 -1.7318222 -1.7151497 -0.7947233 -0.6966610 :EIG00021: -0.5456409 -0.5456409 -0.5191002 -0.5105772 -0.5105772 :EIG00026: -0.4260331 -0.2542992 -0.1731183 0.2467047 0.2830322 :EIG00031: 0.2856676 0.3035257 0.3035257 0.3386317 0.3386317 :EIG00036: 0.3439080 0.3945406 0.4135179 0.4135179 0.4139942 :EIG00041: 0.4139942 0.4919510 0.5300238 0.5305615 0.5574088 :EIG00046: 0.5574088 0.5724019 0.6798119 0.7547439 0.7547439 :EIG00051: 0.7580564 0.7830887 0.8341305 0.8354898 0.8365074 :EIG00056: 0.8476414 0.8476414 0.8566905 0.8566905 0.8584675 :EIG00061: 0.8619533 0.8664405 0.8664405 0.8737854 0.8822907 :EIG00066: 0.8822907 0.8997195 0.9359910 0.9628515 0.9929183 :EIG00071: 1.0101966 1.0599780 1.0797061 1.0869660 1.0869660 :EIG00076: 1.1075449 1.1075449 1.1827790 1.2506510 1.2506510 :EIG00081: 1.2673592 1.3575517 1.4378071 1.4616470 1.4616470 :EIG00086: 1.5270559 1.5308519 1.5705559 1.5767656 1.5767656 :EIG00091: 1.6784358 1.6784358 1.6931116 1.7609057 1.8689615 :EIG00096: 1.9086415 1.9086415 1.9480262 1.9673782 1.9673782 :EIG00101: 1.9685366 1.9909305 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370290 0.421614 2.00000000 :BAN00039: 39 0.378825 0.441299 2.00000000 :BAN00040: 40 0.401032 0.443131 2.00000000 :BAN00041: 41 0.413537 0.460299 2.00000000 :BAN00042: 42 0.442383 0.496388 2.00000000 :BAN00043: 43 0.452402 0.530026 2.00000000 :BAN00044: 44 0.460545 0.547887 1.98175394 :BAN00045: 45 0.496391 0.558905 1.93243133 :BAN00046: 46 0.498338 0.558905 1.90567037 :BAN00047: 47 0.516157 0.658477 0.09582843 :BAN00048: 48 0.519681 0.681885 0.08431594 :BAN00049: 49 0.595419 0.754744 0.00000000 :BAN00050: 50 0.595876 0.754744 0.00000000 :BAN00051: 51 0.744196 0.834989 0.00000000 :BAN00052: 52 0.783089 0.836199 0.00000000 :BAN00053: 53 0.821872 0.841595 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1576 2.4404 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.907346 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5390 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906659 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208609 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498959 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364726 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845520181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241914019 Ry :2S 001: 2S -59.165385106 Ry :2PP001: 2P* -50.867689113 Ry :2P 001: 2P -49.950258285 Ry :3S 001: 3S -5.834008863 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.434 0.000 0.000 -585.434 :1S 002: 1S -860.074109119 Ry :2S 002: 2S -108.206328029 Ry :2PP002: 2P* -96.562908311 Ry :2P 002: 2P -93.875620618 Ry :3S 002: 3S -12.963144660 Ry :3PP002: 3P* -9.052101208 Ry :3P 002: 3P -8.683049354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775139 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.511 0.000 0.000 -763.511 :1S 004: 1S -2844.676093590 Ry :2S 004: 2S -451.660264456 Ry :2PP004: 2P* -425.874572225 Ry :2P 004: 2P -395.509219521 Ry :3S 004: 3S -95.665065279 Ry :3PP004: 3P* -84.799108441 Ry :3P 004: 3P -78.880619891 Ry :3DD004: 3D* -59.858790008 Ry :3D 004: 3D -58.592630333 Ry :4S 004: 4S -18.370924752 Ry :4PP004: 4P* -14.374114534 Ry :4P 004: 4P -13.116350908 Ry :4DD004: 4D* -6.567930728 Ry :4D 004: 4D -6.349815287 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841884 0.000000 14883.130125 14888.972009 :RTO002: 2 39.261090 0.000000 34991.571484 35030.832574 :RTO003: 3 15.200797 0.000000 304.050021 319.250819 :RTO004: 4 321.195656 0.000000 350518.808669 350840.004325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213374 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001751 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000408 :DIS : CHARGE DISTANCE ( 0.0004899 for atom 1 spin 1) 0.0001791 :BIG check (qbig,qrms,qtot) 0.163D-03 0.185D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10925 DISTAN 0.160D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.181D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.275D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9230 Expected 0.1283 Next 0.1381 All 0.9175 :INFO : Bounds 0.626D-01 0.200D+00 0.724D+00 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.958 RED 0.923 PRED 0.128 NEXT 0.138 :INFO : DMIXM and Projections 0.626D-01 0.138D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.541D-04 ANGLE= 44.2 DEGREES :DIRB : |BROYD|= 0.513D-03 |PRATT|= 0.353D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233070 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.231 0.000 0.000 155.231 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.480 0.000 0.000 121.480 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.231 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.231000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.480000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE697:697. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85305 *10**21 V / m**2 V20 TOT/SRF= 0.73876 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42652 0.00000 0.00000 -0.42652 0.00000 0.00000 0.00000 -0.42652 0.00000 0.00000 -0.42652 0.00000 0.00000 0.00000 0.85305 0.00000 0.00000 0.85305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93857 *10**21 V / m**2 V20 TOT/SRF= -1.67885 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96928 0.00000 0.00000 0.96928 0.00000 0.00000 0.00000 0.96928 0.00000 0.00000 0.96928 0.00000 0.00000 0.00000 -1.93857 0.00000 0.00000 -1.93857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07825 *10**21 V / m**2 V20 TOT/SRF= 0.93379 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 1.07825 0.00000 0.00000 1.07825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89477E-01 :EFG004: EFG = 3.37512 *10**21 V / m**2 V20 TOT/SRF= 2.92294 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68756 0.00000 0.00000 -1.68756 0.00000 0.00000 0.00000 -1.68756 0.00000 0.00000 -1.68756 0.00000 0.00000 0.00000 3.37512 0.00000 0.00000 3.37512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.571 0.000 0.000 740.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.102 0.000 0.000 885.102 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653849E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653849E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216243E-02 :DEN : DENSITY INTEGRALS = -19163.379306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04893 -0.28830 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63480 v5,v5c,v5x 0.33440 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451188 -3.3451188 -3.3410145 -3.3410145 -3.3352806 :EIG00006: -3.3344086 -1.9699594 -1.9697173 -1.9691356 -1.9691356 :EIG00011: -1.9690787 -1.9690787 -1.9689727 -1.9689528 -1.9680967 :EIG00016: -1.9680512 -1.7318241 -1.7151516 -0.7947253 -0.6966627 :EIG00021: -0.5456423 -0.5456423 -0.5191029 -0.5105784 -0.5105784 :EIG00026: -0.4260355 -0.2543005 -0.1731199 0.2467046 0.2830353 :EIG00031: 0.2856662 0.3035240 0.3035240 0.3386391 0.3386391 :EIG00036: 0.3439120 0.3945514 0.4135179 0.4135179 0.4139992 :EIG00041: 0.4139992 0.4919674 0.5300380 0.5305740 0.5574201 :EIG00046: 0.5574201 0.5724162 0.6798118 0.7547502 0.7547502 :EIG00051: 0.7580589 0.7830880 0.8341280 0.8354952 0.8365064 :EIG00056: 0.8476397 0.8476397 0.8566881 0.8566881 0.8584655 :EIG00061: 0.8619513 0.8664380 0.8664380 0.8737827 0.8822890 :EIG00066: 0.8822890 0.8997186 0.9359907 0.9628499 0.9929183 :EIG00071: 1.0101954 1.0599810 1.0797050 1.0869654 1.0869654 :EIG00076: 1.1075438 1.1075438 1.1827785 1.2506505 1.2506505 :EIG00081: 1.2673605 1.3575514 1.4378067 1.4616467 1.4616467 :EIG00086: 1.5270582 1.5308507 1.5705553 1.5767674 1.5767674 :EIG00091: 1.6784351 1.6784351 1.6931129 1.7609073 1.8689623 :EIG00096: 1.9086422 1.9086422 1.9480267 1.9673779 1.9673779 :EIG00101: 1.9685356 1.9909304 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370294 0.421616 2.00000000 :BAN00039: 39 0.378832 0.441312 2.00000000 :BAN00040: 40 0.401031 0.443143 2.00000000 :BAN00041: 41 0.413537 0.460311 2.00000000 :BAN00042: 42 0.442394 0.496405 2.00000000 :BAN00043: 43 0.452406 0.530040 2.00000000 :BAN00044: 44 0.460547 0.547898 1.98175176 :BAN00045: 45 0.496406 0.558916 1.93242233 :BAN00046: 46 0.498352 0.558916 1.90566514 :BAN00047: 47 0.516167 0.658483 0.09583272 :BAN00048: 48 0.519695 0.681886 0.08432805 :BAN00049: 49 0.595433 0.754750 0.00000000 :BAN00050: 50 0.595890 0.754750 0.00000000 :BAN00051: 51 0.744202 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836197 0.00000000 :BAN00053: 53 0.821872 0.841593 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3118 1.2910 1.1576 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.909514 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4683 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.907347 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421343 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208561 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498972 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364641 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.845277571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241897064 Ry :2S 001: 2S -59.165362621 Ry :2PP001: 2P* -50.867667220 Ry :2P 001: 2P -49.950236340 Ry :3S 001: 3S -5.833989255 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.339 0.000 0.000 -585.339 :1S 002: 1S -860.074122242 Ry :2S 002: 2S -108.206339359 Ry :2PP002: 2P* -96.562919973 Ry :2P 002: 2P -93.875632236 Ry :3S 002: 3S -12.963152005 Ry :3PP002: 3P* -9.052108526 Ry :3P 002: 3P -8.683056601 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775850 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.612 0.000 0.000 -763.612 :1S 004: 1S -2844.676100102 Ry :2S 004: 2S -451.660270158 Ry :2PP004: 2P* -425.874578101 Ry :2P 004: 2P -395.509225335 Ry :3S 004: 3S -95.665069502 Ry :3PP004: 3P* -84.799112736 Ry :3P 004: 3P -78.880624114 Ry :3DD004: 3D* -59.858794426 Ry :3D 004: 3D -58.592634725 Ry :4S 004: 4S -18.370927685 Ry :4PP004: 4P* -14.374117437 Ry :4P 004: 4P -13.116353759 Ry :4DD004: 4D* -6.567933493 Ry :4D 004: 4D -6.349818035 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841850 0.000000 14883.130678 14888.972528 :RTO002: 2 39.261203 0.000000 34991.571914 35030.833117 :RTO003: 3 15.200797 0.000000 304.050018 319.250815 :RTO004: 4 321.195763 0.000000 350518.809943 350840.005706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233070 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000308 :DIS : CHARGE DISTANCE ( 0.0003550 for atom 1 spin 1) 0.0001309 :BIG check (qbig,qrms,qtot) 0.118D-03 0.134D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10920 DISTAN 0.123D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.132D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.295D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.349D+01 :INFO : Block 5 0.223D+01 :INFO : Dynamic rescale 0.579D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.7516 Expected 0.1381 Next 0.1876 All 0.7325 :INFO : Bounds 0.854D-01 0.200D+00 0.533D+00 0.854D-01 :DIRM : MEMORY 8/8 RESCALE 5.793 RED 0.752 PRED 0.138 NEXT 0.188 :INFO : DMIXM and Projections 0.854D-01 0.188D+00 :DIRP : |BROYD|= 0.524D-03 |PRATT|= 0.665D-04 ANGLE= 45.0 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.355D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442627 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.232 0.000 0.000 155.232 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.490 0.000 0.000 121.490 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.232 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.490 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.232000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.490000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE698:698. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85268 *10**21 V / m**2 V20 TOT/SRF= 0.73844 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42634 0.00000 0.00000 -0.42634 0.00000 0.00000 0.00000 -0.42634 0.00000 0.00000 -0.42634 0.00000 0.00000 0.00000 0.85268 0.00000 0.00000 0.85268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94337 *10**21 V / m**2 V20 TOT/SRF= -1.68300 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97168 0.00000 0.00000 0.97168 0.00000 0.00000 0.00000 0.97168 0.00000 0.00000 0.97168 0.00000 0.00000 0.00000 -1.94337 0.00000 0.00000 -1.94337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89474E-01 :EFG004: EFG = 3.37675 *10**21 V / m**2 V20 TOT/SRF= 2.92435 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68838 0.00000 0.00000 -1.68838 0.00000 0.00000 0.00000 -1.68838 0.00000 0.00000 -1.68838 0.00000 0.00000 0.00000 3.37675 0.00000 0.00000 3.37675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.255 0.000 0.000 740.255 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.133 0.000 0.000 885.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587116E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653786E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653786E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216228E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216228E-02 :DEN : DENSITY INTEGRALS = -19163.380184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450726 -3.3450726 -3.3409682 -3.3409682 -3.3352192 :EIG00006: -3.3343471 -1.9699742 -1.9697320 -1.9691502 -1.9691502 :EIG00011: -1.9690933 -1.9690933 -1.9689873 -1.9689674 -1.9681114 :EIG00016: -1.9680659 -1.7318278 -1.7151552 -0.7947295 -0.6966661 :EIG00021: -0.5456447 -0.5456447 -0.5191088 -0.5105807 -0.5105807 :EIG00026: -0.4260404 -0.2543033 -0.1731238 0.2467049 0.2830433 :EIG00031: 0.2856634 0.3035206 0.3035206 0.3386594 0.3386594 :EIG00036: 0.3439238 0.3945817 0.4135190 0.4135190 0.4140133 :EIG00041: 0.4140133 0.4920113 0.5300771 0.5306075 0.5574510 :EIG00046: 0.5574510 0.5724554 0.6798115 0.7547671 0.7547671 :EIG00051: 0.7580657 0.7830871 0.8341241 0.8355104 0.8365047 :EIG00056: 0.8476373 0.8476373 0.8566836 0.8566836 0.8584621 :EIG00061: 0.8619474 0.8664335 0.8664335 0.8737778 0.8822869 :EIG00066: 0.8822869 0.8997163 0.9359922 0.9628469 0.9929195 :EIG00071: 1.0101928 1.0599898 1.0797025 1.0869642 1.0869642 :EIG00076: 1.1075417 1.1075417 1.1827780 1.2506494 1.2506494 :EIG00081: 1.2673646 1.3575512 1.4378054 1.4616461 1.4616461 :EIG00086: 1.5270648 1.5308475 1.5705540 1.5767729 1.5767729 :EIG00091: 1.6784338 1.6784338 1.6931171 1.7609116 1.8689648 :EIG00096: 1.9086440 1.9086440 1.9480284 1.9673775 1.9673775 :EIG00101: 1.9685334 1.9909316 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421625 2.00000000 :BAN00039: 39 0.378850 0.441346 2.00000000 :BAN00040: 40 0.401029 0.443175 2.00000000 :BAN00041: 41 0.413537 0.460347 2.00000000 :BAN00042: 42 0.442426 0.496450 2.00000000 :BAN00043: 43 0.452414 0.530080 2.00000000 :BAN00044: 44 0.460550 0.547925 1.98174680 :BAN00045: 45 0.496445 0.558946 1.93239726 :BAN00046: 46 0.498389 0.558946 1.90565202 :BAN00047: 47 0.516192 0.658502 0.09584384 :BAN00048: 48 0.519731 0.681889 0.08436009 :BAN00049: 49 0.595473 0.754767 0.00000000 :BAN00050: 50 0.595930 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834985 0.00000000 :BAN00052: 52 0.783087 0.836193 0.00000000 :BAN00053: 53 0.821871 0.841590 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3117 1.2910 1.1576 2.4400 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1284 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.915136 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.909263 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208460 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499005 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364304 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844482584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7608177743 = 26.214182474 sum_i Sigma_oo(i)*n(i)/2= 82.1347713645 *n/2= 82.1127384534 :EORB -0.639720596564 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848793 Ry :2S 001: 2S -59.165301067 Ry :2PP001: 2P* -50.867607062 Ry :2P 001: 2P -49.950176061 Ry :3S 001: 3S -5.833936026 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.058 0.000 0.000 -585.058 :1S 002: 1S -860.074144584 Ry :2S 002: 2S -108.206358975 Ry :2PP002: 2P* -96.562940062 Ry :2P 002: 2P -93.875652260 Ry :3S 002: 3S -12.963167062 Ry :3PP002: 3P* -9.052123563 Ry :3P 002: 3P -8.683071563 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545777166 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.647 0.000 0.000 -763.647 :1S 004: 1S -2844.676110637 Ry :2S 004: 2S -451.660279079 Ry :2PP004: 2P* -425.874587369 Ry :2P 004: 2P -395.509234479 Ry :3S 004: 3S -95.665075525 Ry :3PP004: 3P* -84.799118895 Ry :3P 004: 3P -78.880630142 Ry :3DD004: 3D* -59.858800825 Ry :3D 004: 3D -58.592641074 Ry :4S 004: 4S -18.370931814 Ry :4PP004: 4P* -14.374121551 Ry :4P 004: 4P -13.116357829 Ry :4DD004: 4D* -6.567937522 Ry :4D 004: 4D -6.349822051 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841751 0.000000 14883.131946 14888.973698 :RTO002: 2 39.261489 0.000000 34991.572818 35030.834307 :RTO003: 3 15.200798 0.000000 304.050011 319.250809 :RTO004: 4 321.195963 0.000000 350518.812767 350840.008731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0000190 for atom 2 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.635D-05 0.102D-04 0.134D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.470D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.203D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.286D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.2904 Expected 0.1876 Next 0.8446 All 0.1652 :INFO : Bounds 0.171D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 5.282 RED 0.290 PRED 0.188 NEXT 0.845 :INFO : DMIXM and Projections 0.118D+00 0.845D+00 :DIRP : |BROYD|= 0.935D-04 |PRATT|= 0.320D-04 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.810D-04 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.197 0.000 0.000 155.197 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.486 0.000 0.000 121.486 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.197 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.486 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.197000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.486000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE699:699. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85365 *10**21 V / m**2 V20 TOT/SRF= 0.73928 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42682 0.00000 0.00000 -0.42682 0.00000 0.00000 0.00000 -0.42682 0.00000 0.00000 -0.42682 0.00000 0.00000 0.00000 0.85365 0.00000 0.00000 0.85365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94425 *10**21 V / m**2 V20 TOT/SRF= -1.68377 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97212 0.00000 0.00000 0.97212 0.00000 0.00000 0.00000 0.97212 0.00000 0.00000 0.97212 0.00000 0.00000 0.00000 -1.94425 0.00000 0.00000 -1.94425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07874 *10**21 V / m**2 V20 TOT/SRF= 0.93422 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07874 0.00000 0.00000 1.07874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.37645 *10**21 V / m**2 V20 TOT/SRF= 2.92409 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68822 0.00000 0.00000 -1.68822 0.00000 0.00000 0.00000 -1.68822 0.00000 0.00000 -1.68822 0.00000 0.00000 0.00000 3.37645 0.00000 0.00000 3.37645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.071 0.000 0.000 740.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.009 0.000 0.000 885.009 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653754E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216225E-02 :DEN : DENSITY INTEGRALS = -19163.380189 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450733 -3.3450733 -3.3409689 -3.3409689 -3.3352194 :EIG00006: -3.3343474 -1.9699709 -1.9697287 -1.9691472 -1.9691472 :EIG00011: -1.9690903 -1.9690903 -1.9689840 -1.9689641 -1.9681084 :EIG00016: -1.9680630 -1.7318292 -1.7151568 -0.7947298 -0.6966657 :EIG00021: -0.5456460 -0.5456460 -0.5191104 -0.5105820 -0.5105820 :EIG00026: -0.4260411 -0.2543021 -0.1731228 0.2467047 0.2830431 :EIG00031: 0.2856634 0.3035205 0.3035205 0.3386602 0.3386602 :EIG00036: 0.3439240 0.3945817 0.4135193 0.4135193 0.4140145 :EIG00041: 0.4140145 0.4920117 0.5300769 0.5306073 0.5574514 :EIG00046: 0.5574514 0.5724548 0.6798110 0.7547673 0.7547673 :EIG00051: 0.7580647 0.7830863 0.8341226 0.8355105 0.8365048 :EIG00056: 0.8476359 0.8476359 0.8566820 0.8566820 0.8584605 :EIG00061: 0.8619460 0.8664319 0.8664319 0.8737761 0.8822856 :EIG00066: 0.8822856 0.8997151 0.9359914 0.9628458 0.9929194 :EIG00071: 1.0101917 1.0599902 1.0797019 1.0869640 1.0869640 :EIG00076: 1.1075415 1.1075415 1.1827776 1.2506493 1.2506493 :EIG00081: 1.2673650 1.3575507 1.4378049 1.4616457 1.4616457 :EIG00086: 1.5270655 1.5308468 1.5705552 1.5767730 1.5767730 :EIG00091: 1.6784335 1.6784335 1.6931177 1.7609114 1.8689655 :EIG00096: 1.9086443 1.9086443 1.9480276 1.9673774 1.9673774 :EIG00101: 1.9685329 1.9909309 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370306 0.421625 2.00000000 :BAN00039: 39 0.378851 0.441346 2.00000000 :BAN00040: 40 0.401029 0.443175 2.00000000 :BAN00041: 41 0.413538 0.460347 2.00000000 :BAN00042: 42 0.442426 0.496450 2.00000000 :BAN00043: 43 0.452414 0.530079 2.00000000 :BAN00044: 44 0.460550 0.547925 1.98174721 :BAN00045: 45 0.496445 0.558946 1.93239681 :BAN00046: 46 0.498389 0.558946 1.90565228 :BAN00047: 47 0.516192 0.658501 0.09584352 :BAN00048: 48 0.519731 0.681888 0.08436017 :BAN00049: 49 0.595473 0.754767 0.00000000 :BAN00050: 50 0.595929 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834983 0.00000000 :BAN00052: 52 0.783086 0.836192 0.00000000 :BAN00053: 53 0.821870 0.841588 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.041599 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892530 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207878 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498916 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360811 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844470036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241853811 Ry :2S 001: 2S -59.165304911 Ry :2PP001: 2P* -50.867611095 Ry :2P 001: 2P -49.950180075 Ry :3S 001: 3S -5.833936723 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.932 0.000 0.000 -584.932 :1S 002: 1S -860.074138535 Ry :2S 002: 2S -108.206353400 Ry :2PP002: 2P* -96.562934372 Ry :2P 002: 2P -93.875646585 Ry :3S 002: 3S -12.963163748 Ry :3PP002: 3P* -9.052120278 Ry :3P 002: 3P -8.683068326 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545774081 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.540 0.000 0.000 -763.540 :1S 004: 1S -2844.676112536 Ry :2S 004: 2S -451.660280794 Ry :2PP004: 2P* -425.874589122 Ry :2P 004: 2P -395.509236218 Ry :3S 004: 3S -95.665076952 Ry :3PP004: 3P* -84.799120335 Ry :3P 004: 3P -78.880631571 Ry :3DD004: 3D* -59.858802285 Ry :3D 004: 3D -58.592642530 Ry :4S 004: 4S -18.370933246 Ry :4PP004: 4P* -14.374122991 Ry :4P 004: 4P -13.116359279 Ry :4DD004: 4D* -6.567938991 Ry :4D 004: 4D -6.349823524 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841979 0.000000 14883.132576 14888.974555 :RTO002: 2 39.261256 0.000000 34991.573118 35030.834374 :RTO003: 3 15.200772 0.000000 304.050007 319.250779 :RTO004: 4 321.195935 0.000000 350518.813694 350840.009630 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212921 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002362 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000473 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000646 :DIS : CHARGE DISTANCE ( 0.0010614 for atom 1 spin 1) 0.0003524 :BIG check (qbig,qrms,qtot) 0.354D-03 0.385D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.502D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.453D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.268D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.279D+01 :INFO : Block 5 0.207D+01 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 17.4649 Expected 0.8446 Next 0.0481 All 20.9276 :INFO : Bounds 0.592D-01 0.200D+00 0.208D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 5.193 RED 17.465 PRED 0.845 NEXT 0.048 :INFO : DMIXM and Projections 0.592D-01 0.481D-01 :DIRP : |BROYD|= 0.871D-04 |PRATT|= 0.168D-03 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.845D-03 ANGLE= 93.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.139 0.000 0.000 155.139 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.469 0.000 0.000 121.469 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.139 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.469 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.139000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.469000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE700:700. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85283 *10**21 V / m**2 V20 TOT/SRF= 0.73857 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42641 0.00000 0.00000 -0.42641 0.00000 0.00000 0.00000 -0.42641 0.00000 0.00000 -0.42641 0.00000 0.00000 0.00000 0.85283 0.00000 0.00000 0.85283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94319 *10**21 V / m**2 V20 TOT/SRF= -1.68285 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97159 0.00000 0.00000 0.97159 0.00000 0.00000 0.00000 0.97159 0.00000 0.00000 0.97159 0.00000 0.00000 0.00000 -1.94319 0.00000 0.00000 -1.94319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89474E-01 :EFG004: EFG = 3.37673 *10**21 V / m**2 V20 TOT/SRF= 2.92433 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68836 0.00000 0.00000 -1.68836 0.00000 0.00000 0.00000 -1.68836 0.00000 0.00000 -1.68836 0.00000 0.00000 0.00000 3.37673 0.00000 0.00000 3.37673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.220 0.000 0.000 740.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.066 0.000 0.000 885.066 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587143E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587143E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653782E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653782E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :DEN : DENSITY INTEGRALS = -19163.380340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450731 -3.3450731 -3.3409687 -3.3409687 -3.3352198 :EIG00006: -3.3343478 -1.9699728 -1.9697307 -1.9691490 -1.9691490 :EIG00011: -1.9690921 -1.9690921 -1.9689860 -1.9689661 -1.9681101 :EIG00016: -1.9680647 -1.7318276 -1.7151551 -0.7947293 -0.6966658 :EIG00021: -0.5456446 -0.5456446 -0.5191087 -0.5105806 -0.5105806 :EIG00026: -0.4260402 -0.2543030 -0.1731236 0.2467050 0.2830431 :EIG00031: 0.2856636 0.3035208 0.3035208 0.3386594 0.3386594 :EIG00036: 0.3439238 0.3945815 0.4135193 0.4135193 0.4140134 :EIG00041: 0.4140134 0.4920109 0.5300768 0.5306071 0.5574507 :EIG00046: 0.5574507 0.5724550 0.6798114 0.7547669 0.7547669 :EIG00051: 0.7580655 0.7830872 0.8341244 0.8355103 0.8365048 :EIG00056: 0.8476376 0.8476376 0.8566838 0.8566838 0.8584623 :EIG00061: 0.8619476 0.8664338 0.8664338 0.8737780 0.8822872 :EIG00066: 0.8822872 0.8997163 0.9359925 0.9628470 0.9929197 :EIG00071: 1.0101929 1.0599899 1.0797025 1.0869643 1.0869643 :EIG00076: 1.1075419 1.1075419 1.1827781 1.2506495 1.2506495 :EIG00081: 1.2673647 1.3575512 1.4378052 1.4616461 1.4616461 :EIG00086: 1.5270649 1.5308475 1.5705542 1.5767729 1.5767729 :EIG00091: 1.6784339 1.6784339 1.6931173 1.7609116 1.8689650 :EIG00096: 1.9086441 1.9086441 1.9480284 1.9673775 1.9673775 :EIG00101: 1.9685335 1.9909317 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421625 2.00000000 :BAN00039: 39 0.378850 0.441346 2.00000000 :BAN00040: 40 0.401029 0.443175 2.00000000 :BAN00041: 41 0.413538 0.460346 2.00000000 :BAN00042: 42 0.442426 0.496450 2.00000000 :BAN00043: 43 0.452414 0.530079 2.00000000 :BAN00044: 44 0.460550 0.547925 1.98174702 :BAN00045: 45 0.496445 0.558945 1.93239736 :BAN00046: 46 0.498389 0.558945 1.90565233 :BAN00047: 47 0.516192 0.658501 0.09584360 :BAN00048: 48 0.519730 0.681889 0.08435970 :BAN00049: 49 0.595473 0.754767 0.00000000 :BAN00050: 50 0.595929 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834985 0.00000000 :BAN00052: 52 0.783087 0.836194 0.00000000 :BAN00053: 53 0.821871 0.841590 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.041359 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892344 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207878 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498912 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360928 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844498449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241849574 Ry :2S 001: 2S -59.165302039 Ry :2PP001: 2P* -50.867608018 Ry :2P 001: 2P -49.950177018 Ry :3S 001: 3S -5.833936630 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.037 0.000 0.000 -585.037 :1S 002: 1S -860.074141326 Ry :2S 002: 2S -108.206356169 Ry :2PP002: 2P* -96.562937162 Ry :2P 002: 2P -93.875649373 Ry :3S 002: 3S -12.963165674 Ry :3PP002: 3P* -9.052122188 Ry :3P 002: 3P -8.683070215 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776587 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.588 0.000 0.000 -763.588 :1S 004: 1S -2844.676109576 Ry :2S 004: 2S -451.660278086 Ry :2PP004: 2P* -425.874586362 Ry :2P 004: 2P -395.509233477 Ry :3S 004: 3S -95.665074673 Ry :3PP004: 3P* -84.799118035 Ry :3P 004: 3P -78.880629291 Ry :3DD004: 3D* -59.858799952 Ry :3D 004: 3D -58.592640204 Ry :4S 004: 4S -18.370931237 Ry :4PP004: 4P* -14.374120987 Ry :4P 004: 4P -13.116357284 Ry :4DD004: 4D* -6.567937014 Ry :4D 004: 4D -6.349821549 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841989 0.000000 14883.132002 14888.973992 :RTO002: 2 39.261278 0.000000 34991.572816 35030.834094 :RTO003: 3 15.200780 0.000000 304.050011 319.250791 :RTO004: 4 321.195874 0.000000 350518.812801 350840.008675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136197 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212960 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000689 :DIS : CHARGE DISTANCE ( 0.0010596 for atom 1 spin 1) 0.0003515 :BIG check (qbig,qrms,qtot) 0.353D-03 0.385D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.506D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.452D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.209D+01 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 1.0036 Expected 0.0481 Next 0.0179 All 0.9990 :INFO : Bounds 0.593D-01 0.200D+00 0.560D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 5.113 RED 1.004 PRED 0.048 NEXT 0.018 :INFO : DMIXM and Projections 0.593D-01 0.179D-01 :DIRP : |BROYD|= 0.251D-03 |PRATT|= 0.167D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.477D-03 |PRATT|= 0.845D-03 ANGLE= 86.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232847 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964931 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.183 0.000 0.000 155.183 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.478 0.000 0.000 121.478 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.183 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.478 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.183000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.478000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE701:701. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85530 *10**21 V / m**2 V20 TOT/SRF= 0.74071 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42765 0.00000 0.00000 -0.42765 0.00000 0.00000 0.00000 -0.42765 0.00000 0.00000 -0.42765 0.00000 0.00000 0.00000 0.85530 0.00000 0.00000 0.85530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94606 *10**21 V / m**2 V20 TOT/SRF= -1.68533 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97303 0.00000 0.00000 0.97303 0.00000 0.00000 0.00000 0.97303 0.00000 0.00000 0.97303 0.00000 0.00000 0.00000 -1.94606 0.00000 0.00000 -1.94606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89471E-01 :EFG004: EFG = 3.37596 *10**21 V / m**2 V20 TOT/SRF= 2.92367 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68798 0.00000 0.00000 -1.68798 0.00000 0.00000 0.00000 -1.68798 0.00000 0.00000 -1.68798 0.00000 0.00000 0.00000 3.37596 0.00000 0.00000 3.37596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.781 0.000 0.000 739.781 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.767 0.000 0.000 884.767 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216214E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216214E-02 :DEN : DENSITY INTEGRALS = -19163.380374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04890 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450747 -3.3450747 -3.3409703 -3.3409703 -3.3352192 :EIG00006: -3.3343472 -1.9699672 -1.9697250 -1.9691438 -1.9691438 :EIG00011: -1.9690869 -1.9690869 -1.9689803 -1.9689604 -1.9681051 :EIG00016: -1.9680597 -1.7318300 -1.7151575 -0.7947300 -0.6966650 :EIG00021: -0.5456464 -0.5456464 -0.5191117 -0.5105825 -0.5105825 :EIG00026: -0.4260415 -0.2543013 -0.1731222 0.2467044 0.2830421 :EIG00031: 0.2856636 0.3035206 0.3035206 0.3386610 0.3386610 :EIG00036: 0.3439238 0.3945808 0.4135198 0.4135198 0.4140155 :EIG00041: 0.4140155 0.4920126 0.5300761 0.5306072 0.5574517 :EIG00046: 0.5574517 0.5724533 0.6798099 0.7547674 0.7547674 :EIG00051: 0.7580640 0.7830860 0.8341225 0.8355101 0.8365049 :EIG00056: 0.8476359 0.8476359 0.8566813 0.8566813 0.8584600 :EIG00061: 0.8619450 0.8664313 0.8664313 0.8737753 0.8822858 :EIG00066: 0.8822858 0.8997142 0.9359917 0.9628451 0.9929203 :EIG00071: 1.0101912 1.0599910 1.0797011 1.0869636 1.0869636 :EIG00076: 1.1075416 1.1075416 1.1827773 1.2506491 1.2506491 :EIG00081: 1.2673661 1.3575496 1.4378036 1.4616452 1.4616452 :EIG00086: 1.5270660 1.5308462 1.5705564 1.5767729 1.5767729 :EIG00091: 1.6784333 1.6784333 1.6931177 1.7609112 1.8689666 :EIG00096: 1.9086445 1.9086445 1.9480269 1.9673771 1.9673771 :EIG00101: 1.9685321 1.9909301 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421624 2.00000000 :BAN00039: 39 0.378852 0.441346 2.00000000 :BAN00040: 40 0.401030 0.443175 2.00000000 :BAN00041: 41 0.413538 0.460346 2.00000000 :BAN00042: 42 0.442426 0.496451 2.00000000 :BAN00043: 43 0.452413 0.530079 2.00000000 :BAN00044: 44 0.460549 0.547925 1.98174729 :BAN00045: 45 0.496445 0.558946 1.93239636 :BAN00046: 46 0.498389 0.558946 1.90565218 :BAN00047: 47 0.516192 0.658501 0.09584318 :BAN00048: 48 0.519731 0.681887 0.08436098 :BAN00049: 49 0.595472 0.754767 0.00000000 :BAN00050: 50 0.595929 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834983 0.00000000 :BAN00052: 52 0.783086 0.836192 0.00000000 :BAN00053: 53 0.821870 0.841588 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.042131 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892913 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207888 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498918 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360559 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999996 :SUM : SUM OF EIGENVALUES = -81.844408446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241862086 Ry :2S 001: 2S -59.165310743 Ry :2PP001: 2P* -50.867617286 Ry :2P 001: 2P -49.950186231 Ry :3S 001: 3S -5.833937783 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.725 0.000 0.000 -584.725 :1S 002: 1S -860.074130246 Ry :2S 002: 2S -108.206345836 Ry :2PP002: 2P* -96.562926625 Ry :2P 002: 2P -93.875638860 Ry :3S 002: 3S -12.963159984 Ry :3PP002: 3P* -9.052116565 Ry :3P 002: 3P -8.683064694 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770858 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.333 0.000 0.000 -763.333 :1S 004: 1S -2844.676112527 Ry :2S 004: 2S -451.660280511 Ry :2PP004: 2P* -425.874588895 Ry :2P 004: 2P -395.509235971 Ry :3S 004: 3S -95.665076279 Ry :3PP004: 3P* -84.799119676 Ry :3P 004: 3P -78.880630904 Ry :3DD004: 3D* -59.858801654 Ry :3D 004: 3D -58.592641893 Ry :4S 004: 4S -18.370932949 Ry :4PP004: 4P* -14.374122733 Ry :4P 004: 4P -13.116359067 Ry :4DD004: 4D* -6.567938880 Ry :4D 004: 4D -6.349823427 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841965 0.000000 14883.133703 14888.975668 :RTO002: 2 39.261233 0.000000 34991.573675 35030.834908 :RTO003: 3 15.200763 0.000000 304.050002 319.250765 :RTO004: 4 321.195944 0.000000 350518.815341 350840.011285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483073 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232847 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964931 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002341 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000616 :DIS : CHARGE DISTANCE ( 0.0010677 for atom 1 spin 1) 0.0003541 :BIG check (qbig,qrms,qtot) 0.356D-03 0.388D-03 0.354D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10906 DISTAN 0.497D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.271D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.9934 Expected 0.0179 Next 0.0129 All 1.0050 :INFO : Bounds 0.590D-01 0.200D+00 0.773D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 5.047 RED 0.993 PRED 0.018 NEXT 0.013 :INFO : DMIXM and Projections 0.590D-01 0.129D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.161D-03 ANGLE= 112.4 DEGREES :DIRB : |BROYD|= 0.854D-04 |PRATT|= 0.844D-03 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449164 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.056 0.000 0.000 155.056 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.434 0.000 0.000 121.434 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.056 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.434 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.056000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.434000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE702:702. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85543 *10**21 V / m**2 V20 TOT/SRF= 0.74083 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42772 0.00000 0.00000 -0.42772 0.00000 0.00000 0.00000 -0.42772 0.00000 0.00000 -0.42772 0.00000 0.00000 0.00000 0.85543 0.00000 0.00000 0.85543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94597 *10**21 V / m**2 V20 TOT/SRF= -1.68526 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97298 0.00000 0.00000 0.97298 0.00000 0.00000 0.00000 0.97298 0.00000 0.00000 0.97298 0.00000 0.00000 0.00000 -1.94597 0.00000 0.00000 -1.94597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07889 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07889 0.00000 0.00000 1.07889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37601 *10**21 V / m**2 V20 TOT/SRF= 2.92371 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68800 0.00000 0.00000 -1.68800 0.00000 0.00000 0.00000 -1.68800 0.00000 0.00000 -1.68800 0.00000 0.00000 0.00000 3.37601 0.00000 0.00000 3.37601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.781 0.000 0.000 739.781 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.628 0.000 0.000 884.628 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983417E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653678E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :DEN : DENSITY INTEGRALS = -19163.380893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450758 -3.3450758 -3.3409714 -3.3409714 -3.3352196 :EIG00006: -3.3343476 -1.9699678 -1.9697256 -1.9691444 -1.9691444 :EIG00011: -1.9690876 -1.9690876 -1.9689809 -1.9689610 -1.9681058 :EIG00016: -1.9680604 -1.7318271 -1.7151547 -0.7947291 -0.6966646 :EIG00021: -0.5456438 -0.5456438 -0.5191094 -0.5105798 -0.5105798 :EIG00026: -0.4260399 -0.2543027 -0.1731237 0.2467046 0.2830409 :EIG00031: 0.2856644 0.3035215 0.3035215 0.3386600 0.3386600 :EIG00036: 0.3439229 0.3945791 0.4135203 0.4135203 0.4140141 :EIG00041: 0.4140141 0.4920119 0.5300747 0.5306066 0.5574506 :EIG00046: 0.5574506 0.5724519 0.6798094 0.7547667 0.7547667 :EIG00051: 0.7580651 0.7830879 0.8341264 0.8355092 0.8365049 :EIG00056: 0.8476398 0.8476398 0.8566846 0.8566846 0.8584636 :EIG00061: 0.8619476 0.8664349 0.8664349 0.8737788 0.8822898 :EIG00066: 0.8822898 0.8997161 0.9359946 0.9628470 0.9929221 :EIG00071: 1.0101936 1.0599912 1.0797014 1.0869637 1.0869637 :EIG00076: 1.1075427 1.1075427 1.1827779 1.2506492 1.2506492 :EIG00081: 1.2673667 1.3575494 1.4378028 1.4616454 1.4616454 :EIG00086: 1.5270649 1.5308470 1.5705553 1.5767725 1.5767725 :EIG00091: 1.6784338 1.6784338 1.6931166 1.7609114 1.8689666 :EIG00096: 1.9086442 1.9086442 1.9480277 1.9673771 1.9673771 :EIG00101: 1.9685326 1.9909311 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378850 0.441345 2.00000000 :BAN00040: 40 0.401030 0.443174 2.00000000 :BAN00041: 41 0.413539 0.460345 2.00000000 :BAN00042: 42 0.442425 0.496451 2.00000000 :BAN00043: 43 0.452412 0.530077 2.00000000 :BAN00044: 44 0.460548 0.547924 1.98174678 :BAN00045: 45 0.496443 0.558945 1.93239708 :BAN00046: 46 0.498388 0.558945 1.90565194 :BAN00047: 47 0.516191 0.658500 0.09584304 :BAN00048: 48 0.519730 0.681887 0.08436116 :BAN00049: 49 0.595471 0.754767 0.00000000 :BAN00050: 50 0.595927 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821872 0.841592 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.042286 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892947 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207897 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498911 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360534 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844418822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861875 Ry :2S 001: 2S -59.165310678 Ry :2PP001: 2P* -50.867617184 Ry :2P 001: 2P -49.950186133 Ry :3S 001: 3S -5.833938615 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.719 0.000 0.000 -584.719 :1S 002: 1S -860.074128132 Ry :2S 002: 2S -108.206344326 Ry :2PP002: 2P* -96.562924987 Ry :2P 002: 2P -93.875637239 Ry :3S 002: 3S -12.963160522 Ry :3PP002: 3P* -9.052117121 Ry :3P 002: 3P -8.683065289 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773356 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.213 0.000 0.000 -763.213 :1S 004: 1S -2844.676106011 Ry :2S 004: 2S -451.660274189 Ry :2PP004: 2P* -425.874582532 Ry :2P 004: 2P -395.509229622 Ry :3S 004: 3S -95.665070371 Ry :3PP004: 3P* -84.799113745 Ry :3P 004: 3P -78.880625002 Ry :3DD004: 3D* -59.858795685 Ry :3D 004: 3D -58.592635933 Ry :4S 004: 4S -18.370928013 Ry :4PP004: 4P* -14.374117850 Ry :4P 004: 4P -13.116354256 Ry :4DD004: 4D* -6.567934222 Ry :4D 004: 4D -6.349818795 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841972 0.000000 14883.133776 14888.975748 :RTO002: 2 39.261262 0.000000 34991.573698 35030.834960 :RTO003: 3 15.200773 0.000000 304.050005 319.250779 :RTO004: 4 321.195811 0.000000 350518.815351 350840.011162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136285 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000465 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0010655 for atom 1 spin 1) 0.0003523 :BIG check (qbig,qrms,qtot) 0.355D-03 0.386D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10905 DISTAN 0.498D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.269D+01 :INFO : Block 5 0.212D+01 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.0015 Expected 0.0129 Next 0.0131 All 0.9994 :INFO : Bounds 0.590D-01 0.200D+00 0.764D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.983 RED 1.001 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.590D-01 0.131D-01 :DIRP : |BROYD|= 0.952D-05 |PRATT|= 0.160D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.190D-04 |PRATT|= 0.844D-03 ANGLE= 93.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232826 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964963 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.062 0.000 0.000 155.062 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.415 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.062 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.415000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE703:703. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85552 *10**21 V / m**2 V20 TOT/SRF= 0.74090 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42776 0.00000 0.00000 -0.42776 0.00000 0.00000 0.00000 -0.42776 0.00000 0.00000 -0.42776 0.00000 0.00000 0.00000 0.85552 0.00000 0.00000 0.85552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94613 *10**21 V / m**2 V20 TOT/SRF= -1.68540 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97306 0.00000 0.00000 0.97306 0.00000 0.00000 0.00000 0.97306 0.00000 0.00000 0.97306 0.00000 0.00000 0.00000 -1.94613 0.00000 0.00000 -1.94613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07890 *10**21 V / m**2 V20 TOT/SRF= 0.93435 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07890 0.00000 0.00000 1.07890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37596 *10**21 V / m**2 V20 TOT/SRF= 2.92367 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68798 0.00000 0.00000 -1.68798 0.00000 0.00000 0.00000 -1.68798 0.00000 0.00000 -1.68798 0.00000 0.00000 0.00000 3.37596 0.00000 0.00000 3.37596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.796 0.000 0.000 739.796 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.644 0.000 0.000 884.644 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653675E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653675E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216202E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216202E-02 :DEN : DENSITY INTEGRALS = -19163.380843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450767 -3.3450767 -3.3409723 -3.3409723 -3.3352203 :EIG00006: -3.3343483 -1.9699686 -1.9697265 -1.9691452 -1.9691452 :EIG00011: -1.9690883 -1.9690883 -1.9689817 -1.9689618 -1.9681066 :EIG00016: -1.9680612 -1.7318266 -1.7151542 -0.7947291 -0.6966647 :EIG00021: -0.5456434 -0.5456434 -0.5191090 -0.5105794 -0.5105794 :EIG00026: -0.4260397 -0.2543032 -0.1731240 0.2467045 0.2830405 :EIG00031: 0.2856644 0.3035215 0.3035215 0.3386595 0.3386595 :EIG00036: 0.3439225 0.3945782 0.4135201 0.4135201 0.4140136 :EIG00041: 0.4140136 0.4920113 0.5300739 0.5306061 0.5574499 :EIG00046: 0.5574499 0.5724510 0.6798093 0.7547664 0.7547664 :EIG00051: 0.7580652 0.7830882 0.8341268 0.8355087 0.8365048 :EIG00056: 0.8476403 0.8476403 0.8566851 0.8566851 0.8584641 :EIG00061: 0.8619479 0.8664354 0.8664354 0.8737792 0.8822902 :EIG00066: 0.8822902 0.8997165 0.9359948 0.9628472 0.9929222 :EIG00071: 1.0101940 1.0599910 1.0797014 1.0869637 1.0869637 :EIG00076: 1.1075428 1.1075428 1.1827780 1.2506492 1.2506492 :EIG00081: 1.2673667 1.3575492 1.4378027 1.4616454 1.4616454 :EIG00086: 1.5270645 1.5308472 1.5705551 1.5767723 1.5767723 :EIG00091: 1.6784339 1.6784339 1.6931161 1.7609113 1.8689665 :EIG00096: 1.9086441 1.9086441 1.9480278 1.9673770 1.9673770 :EIG00101: 1.9685326 1.9909311 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378850 0.441345 2.00000000 :BAN00040: 40 0.401030 0.443174 2.00000000 :BAN00041: 41 0.413539 0.460344 2.00000000 :BAN00042: 42 0.442424 0.496450 2.00000000 :BAN00043: 43 0.452412 0.530076 2.00000000 :BAN00044: 44 0.460548 0.547924 1.98174656 :BAN00045: 45 0.496443 0.558945 1.93239765 :BAN00046: 46 0.498387 0.558945 1.90565187 :BAN00047: 47 0.516190 0.658500 0.09584296 :BAN00048: 48 0.519729 0.681886 0.08436095 :BAN00049: 49 0.595470 0.754766 0.00000000 :BAN00050: 50 0.595927 0.754766 0.00000000 :BAN00051: 51 0.744217 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821873 0.841592 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.042301 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892924 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207895 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498909 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360553 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844453973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241862206 Ry :2S 001: 2S -59.165311152 Ry :2PP001: 2P* -50.867617636 Ry :2P 001: 2P -49.950186586 Ry :3S 001: 3S -5.833939381 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.726 0.000 0.000 -584.726 :1S 002: 1S -860.074129782 Ry :2S 002: 2S -108.206345758 Ry :2PP002: 2P* -96.562926461 Ry :2P 002: 2P -93.875638708 Ry :3S 002: 3S -12.963161348 Ry :3PP002: 3P* -9.052117943 Ry :3P 002: 3P -8.683066099 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545774177 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.229 0.000 0.000 -763.229 :1S 004: 1S -2844.676105656 Ry :2S 004: 2S -451.660273797 Ry :2PP004: 2P* -425.874582148 Ry :2P 004: 2P -395.509229235 Ry :3S 004: 3S -95.665069913 Ry :3PP004: 3P* -84.799113290 Ry :3P 004: 3P -78.880624544 Ry :3DD004: 3D* -59.858795235 Ry :3D 004: 3D -58.592635483 Ry :4S 004: 4S -18.370927512 Ry :4PP004: 4P* -14.374117350 Ry :4P 004: 4P -13.116353755 Ry :4DD004: 4D* -6.567933724 Ry :4D 004: 4D -6.349818296 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841976 0.000000 14883.133824 14888.975800 :RTO002: 2 39.261269 0.000000 34991.573752 35030.835020 :RTO003: 3 15.200776 0.000000 304.050006 319.250782 :RTO004: 4 321.195794 0.000000 350518.815448 350840.011242 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212936 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232826 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964963 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002300 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000449 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000694 :DIS : CHARGE DISTANCE ( 0.0010690 for atom 1 spin 1) 0.0003533 :BIG check (qbig,qrms,qtot) 0.356D-03 0.388D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10905 DISTAN 0.499D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.456D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.264D+01 :INFO : Block 5 0.214D+01 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 1.0014 Expected 0.0131 Next 0.0126 All 1.0021 :INFO : Bounds 0.589D-01 0.200D+00 0.793D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.928 RED 1.001 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.589D-01 0.126D-01 :DIRP : |BROYD|= 0.217D-04 |PRATT|= 0.158D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.399D-04 |PRATT|= 0.843D-03 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232826 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.070 0.000 0.000 155.070 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.415 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.070 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.070000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.415000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE704:704. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85539 *10**21 V / m**2 V20 TOT/SRF= 0.74079 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42769 0.00000 0.00000 -0.42769 0.00000 0.00000 0.00000 -0.42769 0.00000 0.00000 -0.42769 0.00000 0.00000 0.00000 0.85539 0.00000 0.00000 0.85539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94570 *10**21 V / m**2 V20 TOT/SRF= -1.68503 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97285 0.00000 0.00000 0.97285 0.00000 0.00000 0.00000 0.97285 0.00000 0.00000 0.97285 0.00000 0.00000 0.00000 -1.94570 0.00000 0.00000 -1.94570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07888 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37604 *10**21 V / m**2 V20 TOT/SRF= 2.92373 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68802 0.00000 0.00000 -1.68802 0.00000 0.00000 0.00000 -1.68802 0.00000 0.00000 -1.68802 0.00000 0.00000 0.00000 3.37604 0.00000 0.00000 3.37604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.781 0.000 0.000 739.781 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.586 0.000 0.000 884.586 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587181E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587181E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653679E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653679E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216202E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216202E-02 :DEN : DENSITY INTEGRALS = -19163.381034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450763 -3.3450763 -3.3409719 -3.3409719 -3.3352203 :EIG00006: -3.3343483 -1.9699672 -1.9697251 -1.9691439 -1.9691439 :EIG00011: -1.9690870 -1.9690870 -1.9689804 -1.9689605 -1.9681053 :EIG00016: -1.9680599 -1.7318266 -1.7151542 -0.7947288 -0.6966643 :EIG00021: -0.5456434 -0.5456434 -0.5191089 -0.5105794 -0.5105794 :EIG00026: -0.4260395 -0.2543028 -0.1731238 0.2467047 0.2830407 :EIG00031: 0.2856646 0.3035217 0.3035217 0.3386597 0.3386597 :EIG00036: 0.3439228 0.3945788 0.4135205 0.4135205 0.4140139 :EIG00041: 0.4140139 0.4920114 0.5300744 0.5306061 0.5574502 :EIG00046: 0.5574502 0.5724515 0.6798094 0.7547664 0.7547664 :EIG00051: 0.7580652 0.7830882 0.8341271 0.8355091 0.8365050 :EIG00056: 0.8476404 0.8476404 0.8566853 0.8566853 0.8584642 :EIG00061: 0.8619480 0.8664356 0.8664356 0.8737794 0.8822905 :EIG00066: 0.8822905 0.8997164 0.9359951 0.9628473 0.9929224 :EIG00071: 1.0101939 1.0599912 1.0797015 1.0869639 1.0869639 :EIG00076: 1.1075429 1.1075429 1.1827780 1.2506493 1.2506493 :EIG00081: 1.2673668 1.3575494 1.4378027 1.4616455 1.4616455 :EIG00086: 1.5270648 1.5308471 1.5705552 1.5767725 1.5767725 :EIG00091: 1.6784339 1.6784339 1.6931165 1.7609114 1.8689667 :EIG00096: 1.9086442 1.9086442 1.9480278 1.9673771 1.9673771 :EIG00101: 1.9685328 1.9909314 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378850 0.441345 2.00000000 :BAN00040: 40 0.401031 0.443174 2.00000000 :BAN00041: 41 0.413539 0.460344 2.00000000 :BAN00042: 42 0.442425 0.496450 2.00000000 :BAN00043: 43 0.452412 0.530077 2.00000000 :BAN00044: 44 0.460548 0.547924 1.98174690 :BAN00045: 45 0.496443 0.558945 1.93239731 :BAN00046: 46 0.498388 0.558945 1.90565218 :BAN00047: 47 0.516190 0.658500 0.09584286 :BAN00048: 48 0.519729 0.681887 0.08436075 :BAN00049: 49 0.595470 0.754766 0.00000000 :BAN00050: 50 0.595927 0.754766 0.00000000 :BAN00051: 51 0.744217 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821873 0.841593 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.042199 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892934 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207902 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360524 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844411270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241862325 Ry :2S 001: 2S -59.165311306 Ry :2PP001: 2P* -50.867617793 Ry :2P 001: 2P -49.950186743 Ry :3S 001: 3S -5.833939169 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.722 0.000 0.000 -584.722 :1S 002: 1S -860.074126335 Ry :2S 002: 2S -108.206342851 Ry :2PP002: 2P* -96.562923448 Ry :2P 002: 2P -93.875635709 Ry :3S 002: 3S -12.963159946 Ry :3PP002: 3P* -9.052116553 Ry :3P 002: 3P -8.683064737 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773418 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.175 0.000 0.000 -763.175 :1S 004: 1S -2844.676104482 Ry :2S 004: 2S -451.660272761 Ry :2PP004: 2P* -425.874581083 Ry :2P 004: 2P -395.509228180 Ry :3S 004: 3S -95.665069141 Ry :3PP004: 3P* -84.799112505 Ry :3P 004: 3P -78.880623772 Ry :3DD004: 3D* -59.858794427 Ry :3D 004: 3D -58.592634679 Ry :4S 004: 4S -18.370927069 Ry :4PP004: 4P* -14.374116919 Ry :4P 004: 4P -13.116353342 Ry :4DD004: 4D* -6.567933344 Ry :4D 004: 4D -6.349817922 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841973 0.000000 14883.133712 14888.975685 :RTO002: 2 39.261260 0.000000 34991.573640 35030.834900 :RTO003: 3 15.200774 0.000000 304.050006 319.250780 :RTO004: 4 321.195787 0.000000 350518.815206 350840.010993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483114 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963993 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232826 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000692 :DIS : CHARGE DISTANCE ( 0.0010689 for atom 1 spin 1) 0.0003534 :BIG check (qbig,qrms,qtot) 0.356D-03 0.388D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10905 DISTAN 0.498D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.257D+01 :INFO : Block 5 0.217D+01 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 0.9992 Expected 0.0126 Next 0.0143 All 0.9994 :INFO : Bounds 0.589D-01 0.200D+00 0.698D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.877 RED 0.999 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.589D-01 0.143D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.156D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.554D-04 |PRATT|= 0.843D-03 ANGLE= 104.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449168 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.059 0.000 0.000 155.059 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.059 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE705:705. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85561 *10**21 V / m**2 V20 TOT/SRF= 0.74098 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42781 0.00000 0.00000 -0.42781 0.00000 0.00000 0.00000 -0.42781 0.00000 0.00000 -0.42781 0.00000 0.00000 0.00000 0.85561 0.00000 0.00000 0.85561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94645 *10**21 V / m**2 V20 TOT/SRF= -1.68567 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97322 0.00000 0.00000 0.97322 0.00000 0.00000 0.00000 0.97322 0.00000 0.00000 0.97322 0.00000 0.00000 0.00000 -1.94645 0.00000 0.00000 -1.94645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07888 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37583 *10**21 V / m**2 V20 TOT/SRF= 2.92355 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68792 0.00000 0.00000 -1.68792 0.00000 0.00000 0.00000 -1.68792 0.00000 0.00000 -1.68792 0.00000 0.00000 0.00000 3.37583 0.00000 0.00000 3.37583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.770 0.000 0.000 739.770 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.619 0.000 0.000 884.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587076E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653669E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :DEN : DENSITY INTEGRALS = -19163.380986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450780 -3.3450780 -3.3409736 -3.3409736 -3.3352211 :EIG00006: -3.3343491 -1.9699669 -1.9697247 -1.9691434 -1.9691434 :EIG00011: -1.9690865 -1.9690865 -1.9689800 -1.9689601 -1.9681047 :EIG00016: -1.9680593 -1.7318268 -1.7151543 -0.7947290 -0.6966645 :EIG00021: -0.5456436 -0.5456436 -0.5191090 -0.5105796 -0.5105796 :EIG00026: -0.4260396 -0.2543028 -0.1731237 0.2467044 0.2830405 :EIG00031: 0.2856644 0.3035216 0.3035216 0.3386592 0.3386592 :EIG00036: 0.3439222 0.3945773 0.4135202 0.4135202 0.4140135 :EIG00041: 0.4140135 0.4920106 0.5300727 0.5306056 0.5574494 :EIG00046: 0.5574494 0.5724498 0.6798093 0.7547661 0.7547661 :EIG00051: 0.7580649 0.7830881 0.8341269 0.8355083 0.8365050 :EIG00056: 0.8476402 0.8476402 0.8566851 0.8566851 0.8584640 :EIG00061: 0.8619479 0.8664354 0.8664354 0.8737792 0.8822902 :EIG00066: 0.8822902 0.8997163 0.9359948 0.9628472 0.9929222 :EIG00071: 1.0101938 1.0599908 1.0797015 1.0869637 1.0869637 :EIG00076: 1.1075428 1.1075428 1.1827781 1.2506492 1.2506492 :EIG00081: 1.2673666 1.3575492 1.4378027 1.4616454 1.4616454 :EIG00086: 1.5270645 1.5308473 1.5705552 1.5767722 1.5767722 :EIG00091: 1.6784339 1.6784339 1.6931163 1.7609111 1.8689667 :EIG00096: 1.9086441 1.9086441 1.9480275 1.9673771 1.9673771 :EIG00101: 1.9685326 1.9909310 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421622 2.00000000 :BAN00039: 39 0.378849 0.441344 2.00000000 :BAN00040: 40 0.401030 0.443173 2.00000000 :BAN00041: 41 0.413539 0.460343 2.00000000 :BAN00042: 42 0.442424 0.496449 2.00000000 :BAN00043: 43 0.452411 0.530075 2.00000000 :BAN00044: 44 0.460548 0.547923 1.98174633 :BAN00045: 45 0.496442 0.558944 1.93239792 :BAN00046: 46 0.498387 0.558944 1.90565149 :BAN00047: 47 0.516189 0.658499 0.09584329 :BAN00048: 48 0.519728 0.681886 0.08436096 :BAN00049: 49 0.595469 0.754766 0.00000000 :BAN00050: 50 0.595926 0.754766 0.00000000 :BAN00051: 51 0.744217 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821872 0.841592 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.042469 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823791 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599210.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892873 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207901 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498909 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360538 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844441973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861984 Ry :2S 001: 2S -59.165311888 Ry :2PP001: 2P* -50.867618252 Ry :2P 001: 2P -49.950187213 Ry :3S 001: 3S -5.833940633 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.710 0.000 0.000 -584.710 :1S 002: 1S -860.074125730 Ry :2S 002: 2S -108.206342273 Ry :2PP002: 2P* -96.562922865 Ry :2P 002: 2P -93.875635126 Ry :3S 002: 3S -12.963159428 Ry :3PP002: 3P* -9.052116036 Ry :3P 002: 3P -8.683064222 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773708 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.209 0.000 0.000 -763.209 :1S 004: 1S -2844.676104742 Ry :2S 004: 2S -451.660273041 Ry :2PP004: 2P* -425.874581359 Ry :2P 004: 2P -395.509228458 Ry :3S 004: 3S -95.665069434 Ry :3PP004: 3P* -84.799112797 Ry :3P 004: 3P -78.880624065 Ry :3DD004: 3D* -59.858794719 Ry :3D 004: 3D -58.592634971 Ry :4S 004: 4S -18.370927348 Ry :4PP004: 4P* -14.374117196 Ry :4P 004: 4P -13.116353617 Ry :4DD004: 4D* -6.567933615 Ry :4D 004: 4D -6.349818193 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841977 0.000000 14883.134001 14888.975978 :RTO002: 2 39.261249 0.000000 34991.573766 35030.835015 :RTO003: 3 15.200775 0.000000 304.050005 319.250780 :RTO004: 4 321.195790 0.000000 350518.815522 350840.011312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471208 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000693 :DIS : CHARGE DISTANCE ( 0.0010788 for atom 1 spin 1) 0.0003570 :BIG check (qbig,qrms,qtot) 0.360D-03 0.391D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10905 DISTAN 0.499D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.458D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.251D+01 :INFO : Block 5 0.221D+01 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0043 Expected 0.0143 Next 0.0126 All 1.0062 :INFO : Bounds 0.585D-01 0.200D+00 0.791D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 4.832 RED 1.004 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.585D-01 0.126D-01 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.154D-03 ANGLE= 82.9 DEGREES :DIRB : |BROYD|= 0.874D-04 |PRATT|= 0.843D-03 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234909 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.060 0.000 0.000 155.060 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.060 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.060000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE706:706. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85537 *10**21 V / m**2 V20 TOT/SRF= 0.74077 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42768 0.00000 0.00000 -0.42768 0.00000 0.00000 0.00000 -0.42768 0.00000 0.00000 -0.42768 0.00000 0.00000 0.00000 0.85537 0.00000 0.00000 0.85537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94538 *10**21 V / m**2 V20 TOT/SRF= -1.68475 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97269 0.00000 0.00000 0.97269 0.00000 0.00000 0.00000 0.97269 0.00000 0.00000 0.97269 0.00000 0.00000 0.00000 -1.94538 0.00000 0.00000 -1.94538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07888 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37609 *10**21 V / m**2 V20 TOT/SRF= 2.92378 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68805 0.00000 0.00000 -1.68805 0.00000 0.00000 0.00000 -1.68805 0.00000 0.00000 -1.68805 0.00000 0.00000 0.00000 3.37609 0.00000 0.00000 3.37609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.798 0.000 0.000 739.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.599 0.000 0.000 884.599 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587245E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653684E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :DEN : DENSITY INTEGRALS = -19163.380917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450760 -3.3450760 -3.3409716 -3.3409716 -3.3352209 :EIG00006: -3.3343488 -1.9699679 -1.9697258 -1.9691447 -1.9691447 :EIG00011: -1.9690879 -1.9690879 -1.9689811 -1.9689612 -1.9681062 :EIG00016: -1.9680608 -1.7318265 -1.7151541 -0.7947289 -0.6966644 :EIG00021: -0.5456433 -0.5456433 -0.5191089 -0.5105793 -0.5105793 :EIG00026: -0.4260396 -0.2543029 -0.1731239 0.2467047 0.2830406 :EIG00031: 0.2856646 0.3035217 0.3035217 0.3386597 0.3386597 :EIG00036: 0.3439229 0.3945790 0.4135204 0.4135204 0.4140138 :EIG00041: 0.4140138 0.4920111 0.5300747 0.5306059 0.5574501 :EIG00046: 0.5574501 0.5724518 0.6798094 0.7547664 0.7547664 :EIG00051: 0.7580652 0.7830883 0.8341270 0.8355091 0.8365049 :EIG00056: 0.8476404 0.8476404 0.8566852 0.8566852 0.8584642 :EIG00061: 0.8619480 0.8664355 0.8664355 0.8737793 0.8822904 :EIG00066: 0.8822904 0.8997165 0.9359950 0.9628473 0.9929223 :EIG00071: 1.0101940 1.0599912 1.0797015 1.0869639 1.0869639 :EIG00076: 1.1075429 1.1075429 1.1827779 1.2506493 1.2506493 :EIG00081: 1.2673668 1.3575495 1.4378027 1.4616455 1.4616455 :EIG00086: 1.5270648 1.5308470 1.5705552 1.5767725 1.5767725 :EIG00091: 1.6784339 1.6784339 1.6931164 1.7609115 1.8689665 :EIG00096: 1.9086442 1.9086442 1.9480279 1.9673771 1.9673771 :EIG00101: 1.9685329 1.9909314 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378850 0.441345 2.00000000 :BAN00040: 40 0.401031 0.443174 2.00000000 :BAN00041: 41 0.413539 0.460344 2.00000000 :BAN00042: 42 0.442425 0.496450 2.00000000 :BAN00043: 43 0.452412 0.530077 2.00000000 :BAN00044: 44 0.460548 0.547923 1.98174726 :BAN00045: 45 0.496443 0.558945 1.93239750 :BAN00046: 46 0.498388 0.558945 1.90565281 :BAN00047: 47 0.516191 0.658500 0.09584235 :BAN00048: 48 0.519729 0.681887 0.08436009 :BAN00049: 49 0.595470 0.754766 0.00000000 :BAN00050: 50 0.595927 0.754766 0.00000000 :BAN00051: 51 0.744217 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821873 0.841593 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63119 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.041944 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892946 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207899 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498910 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360535 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844428263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241863510 Ry :2S 001: 2S -59.165311989 Ry :2PP001: 2P* -50.867618545 Ry :2P 001: 2P -49.950187489 Ry :3S 001: 3S -5.833939173 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.734 0.000 0.000 -584.734 :1S 002: 1S -860.074128415 Ry :2S 002: 2S -108.206344607 Ry :2PP002: 2P* -96.562925268 Ry :2P 002: 2P -93.875637520 Ry :3S 002: 3S -12.963160784 Ry :3PP002: 3P* -9.052117383 Ry :3P 002: 3P -8.683065550 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773615 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.185 0.000 0.000 -763.185 :1S 004: 1S -2844.676105136 Ry :2S 004: 2S -451.660273322 Ry :2PP004: 2P* -425.874581663 Ry :2P 004: 2P -395.509228754 Ry :3S 004: 3S -95.665069545 Ry :3PP004: 3P* -84.799112917 Ry :3P 004: 3P -78.880624176 Ry :3DD004: 3D* -59.858794852 Ry :3D 004: 3D -58.592635101 Ry :4S 004: 4S -18.370927272 Ry :4PP004: 4P* -14.374117114 Ry :4P 004: 4P -13.116353526 Ry :4DD004: 4D* -6.567933506 Ry :4D 004: 4D -6.349818081 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841973 0.000000 14883.133569 14888.975542 :RTO002: 2 39.261266 0.000000 34991.573615 35030.834881 :RTO003: 3 15.200775 0.000000 304.050006 319.250781 :RTO004: 4 321.195791 0.000000 350518.815126 350840.010917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483115 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234909 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000694 :DIS : CHARGE DISTANCE ( 0.0010684 for atom 1 spin 1) 0.0003532 :BIG check (qbig,qrms,qtot) 0.356D-03 0.387D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10906 DISTAN 0.497D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.244D+01 :INFO : Block 5 0.225D+01 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 0.9939 Expected 0.0126 Next 0.0120 All 0.9926 :INFO : Bounds 0.590D-01 0.200D+00 0.836D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.797 RED 0.994 PRED 0.013 NEXT 0.012 :INFO : DMIXM and Projections 0.590D-01 0.120D-01 :DIRP : |BROYD|= 0.688D-05 |PRATT|= 0.153D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.111D-04 |PRATT|= 0.843D-03 ANGLE= 73.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.064 0.000 0.000 155.064 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.414 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.064 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.414000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE707:707. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85546 *10**21 V / m**2 V20 TOT/SRF= 0.74085 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42773 0.00000 0.00000 -0.42773 0.00000 0.00000 0.00000 -0.42773 0.00000 0.00000 -0.42773 0.00000 0.00000 0.00000 0.85546 0.00000 0.00000 0.85546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94551 *10**21 V / m**2 V20 TOT/SRF= -1.68486 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97276 0.00000 0.00000 0.97276 0.00000 0.00000 0.00000 0.97276 0.00000 0.00000 0.97276 0.00000 0.00000 0.00000 -1.94551 0.00000 0.00000 -1.94551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07888 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37606 *10**21 V / m**2 V20 TOT/SRF= 2.92375 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68803 0.00000 0.00000 -1.68803 0.00000 0.00000 0.00000 -1.68803 0.00000 0.00000 -1.68803 0.00000 0.00000 0.00000 3.37606 0.00000 0.00000 3.37606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.788 0.000 0.000 739.788 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.608 0.000 0.000 884.608 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983385E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653683E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653683E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216203E-02 :DEN : DENSITY INTEGRALS = -19163.380957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450752 -3.3450752 -3.3409708 -3.3409708 -3.3352201 :EIG00006: -3.3343481 -1.9699674 -1.9697252 -1.9691441 -1.9691441 :EIG00011: -1.9690872 -1.9690872 -1.9689805 -1.9689606 -1.9681055 :EIG00016: -1.9680601 -1.7318269 -1.7151545 -0.7947291 -0.6966646 :EIG00021: -0.5456437 -0.5456437 -0.5191093 -0.5105797 -0.5105797 :EIG00026: -0.4260398 -0.2543026 -0.1731236 0.2467046 0.2830409 :EIG00031: 0.2856643 0.3035215 0.3035215 0.3386601 0.3386601 :EIG00036: 0.3439232 0.3945798 0.4135203 0.4135203 0.4140143 :EIG00041: 0.4140143 0.4920117 0.5300755 0.5306064 0.5574507 :EIG00046: 0.5574507 0.5724526 0.6798095 0.7547667 0.7547667 :EIG00051: 0.7580651 0.7830880 0.8341266 0.8355096 0.8365050 :EIG00056: 0.8476400 0.8476400 0.8566848 0.8566848 0.8584638 :EIG00061: 0.8619477 0.8664351 0.8664351 0.8737790 0.8822900 :EIG00066: 0.8822900 0.8997162 0.9359947 0.9628471 0.9929221 :EIG00071: 1.0101937 1.0599912 1.0797014 1.0869639 1.0869639 :EIG00076: 1.1075428 1.1075428 1.1827779 1.2506493 1.2506493 :EIG00081: 1.2673667 1.3575495 1.4378029 1.4616455 1.4616455 :EIG00086: 1.5270651 1.5308469 1.5705554 1.5767726 1.5767726 :EIG00091: 1.6784338 1.6784338 1.6931167 1.7609115 1.8689666 :EIG00096: 1.9086442 1.9086442 1.9480278 1.9673772 1.9673772 :EIG00101: 1.9685328 1.9909314 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378850 0.441345 2.00000000 :BAN00040: 40 0.401030 0.443174 2.00000000 :BAN00041: 41 0.413539 0.460345 2.00000000 :BAN00042: 42 0.442425 0.496450 2.00000000 :BAN00043: 43 0.452412 0.530078 2.00000000 :BAN00044: 44 0.460548 0.547924 1.98174738 :BAN00045: 45 0.496444 0.558945 1.93239708 :BAN00046: 46 0.498388 0.558945 1.90565284 :BAN00047: 47 0.516191 0.658500 0.09584240 :BAN00048: 48 0.519730 0.681887 0.08436031 :BAN00049: 49 0.595471 0.754767 0.00000000 :BAN00050: 50 0.595928 0.754767 0.00000000 :BAN00051: 51 0.744218 0.834987 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821872 0.841592 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63120 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2016 0.0260 2.1173 4.3040 0.0000 1.3090 1.2922 1.1590 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1297 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.041940 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0603 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4685 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.892963 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207897 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498911 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360530 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844401672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861965 Ry :2S 001: 2S -59.165310642 Ry :2PP001: 2P* -50.867617166 Ry :2P 001: 2P -49.950186113 Ry :3S 001: 3S -5.833938318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.727 0.000 0.000 -584.727 :1S 002: 1S -860.074127396 Ry :2S 002: 2S -108.206343689 Ry :2PP002: 2P* -96.562924331 Ry :2P 002: 2P -93.875636586 Ry :3S 002: 3S -12.963160149 Ry :3PP002: 3P* -9.052116751 Ry :3P 002: 3P -8.683064924 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773664 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.193 0.000 0.000 -763.193 :1S 004: 1S -2844.676105646 Ry :2S 004: 2S -451.660273835 Ry :2PP004: 2P* -425.874582175 Ry :2P 004: 2P -395.509229266 Ry :3S 004: 3S -95.665070052 Ry :3PP004: 3P* -84.799113424 Ry :3P 004: 3P -78.880624683 Ry :3DD004: 3D* -59.858795360 Ry :3D 004: 3D -58.592635610 Ry :4S 004: 4S -18.370927751 Ry :4PP004: 4P* -14.374117591 Ry :4P 004: 4P -13.116354000 Ry :4DD004: 4D* -6.567933974 Ry :4D 004: 4D -6.349818548 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841971 0.000000 14883.133611 14888.975583 :RTO002: 2 39.261259 0.000000 34991.573626 35030.834885 :RTO003: 3 15.200774 0.000000 304.050006 319.250780 :RTO004: 4 321.195803 0.000000 350518.815215 350840.011019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212929 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002288 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000459 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000685 :DIS : CHARGE DISTANCE ( 0.0010640 for atom 1 spin 1) 0.0003518 :BIG check (qbig,qrms,qtot) 0.355D-03 0.386D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10906 DISTAN 0.497D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.454D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.495D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.255D+01 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9982 Expected 0.0120 Next 0.2947 All 0.9973 :INFO : Bounds 0.591D-01 0.200D+00 0.339D+00 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 5.083 RED 0.998 PRED 0.012 NEXT 0.295 :INFO : DMIXM and Projections 0.591D-01 0.295D+00 :DIRP : |BROYD|= 0.267D-02 |PRATT|= 0.163D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.684D-02 |PRATT|= 0.844D-03 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.061 0.000 0.000 155.061 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.415 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.061 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.415000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE708:708. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55293E+00 :EFG001: EFG = 0.88166 *10**21 V / m**2 V20 TOT/SRF= 0.76354 -0.03401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44083 0.00000 0.00000 -0.44083 0.00000 0.00000 0.00000 -0.44083 0.00000 0.00000 -0.44083 0.00000 0.00000 0.00000 0.88166 0.00000 0.00000 0.88166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34399E+00 :EFG002: EFG = -1.90245 *10**21 V / m**2 V20 TOT/SRF= -1.64757 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95122 0.00000 0.00000 0.95122 0.00000 0.00000 0.00000 0.95122 0.00000 0.00000 0.95122 0.00000 0.00000 0.00000 -1.90245 0.00000 0.00000 -1.90245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63862E+00 :EFG003: EFG = 1.07852 *10**21 V / m**2 V20 TOT/SRF= 0.93402 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53926 0.00000 0.00000 -0.53926 0.00000 0.00000 0.00000 -0.53926 0.00000 0.00000 -0.53926 0.00000 0.00000 0.00000 1.07852 0.00000 0.00000 1.07852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89424E-01 :EFG004: EFG = 3.37543 *10**21 V / m**2 V20 TOT/SRF= 2.92321 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68772 0.00000 0.00000 -1.68772 0.00000 0.00000 0.00000 -1.68772 0.00000 0.00000 -1.68772 0.00000 0.00000 0.00000 3.37543 0.00000 0.00000 3.37543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.194 0.000 0.000 740.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 886.384 0.000 0.000 886.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595459E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654322E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216353E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216353E-02 :DEN : DENSITY INTEGRALS = -19163.386340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19763 -0.28807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63666 0.19763 -0.83430 v5,v5c,v5x -1.04871 -0.28807 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448108 -3.3448108 -3.3407059 -3.3407059 -3.3351773 :EIG00006: -3.3343053 -1.9698441 -1.9696020 -1.9690280 -1.9690280 :EIG00011: -1.9689711 -1.9689711 -1.9688578 -1.9688379 -1.9679925 :EIG00016: -1.9679471 -1.7318965 -1.7152236 -0.7947862 -0.6967254 :EIG00021: -0.5457116 -0.5457116 -0.5191643 -0.5106474 -0.5106474 :EIG00026: -0.4260893 -0.2542279 -0.1730495 0.2467054 0.2831089 :EIG00031: 0.2856064 0.3034676 0.3034676 0.3387390 0.3387390 :EIG00036: 0.3440256 0.3948213 0.4134801 0.4134801 0.4141039 :EIG00041: 0.4141039 0.4920666 0.5303428 0.5306572 0.5575585 :EIG00046: 0.5575585 0.5727244 0.6798386 0.7548363 0.7548363 :EIG00051: 0.7580431 0.7830359 0.8340380 0.8356418 0.8365163 :EIG00056: 0.8475533 0.8475533 0.8566093 0.8566093 0.8583829 :EIG00061: 0.8618925 0.8663553 0.8663553 0.8737059 0.8822012 :EIG00066: 0.8822012 0.8996626 0.9359362 0.9628055 0.9928711 :EIG00071: 1.0101313 1.0600052 1.0796871 1.0869813 1.0869813 :EIG00076: 1.1075190 1.1075190 1.1827581 1.2506568 1.2506568 :EIG00081: 1.2673364 1.3575826 1.4378463 1.4616593 1.4616593 :EIG00086: 1.5271510 1.5308206 1.5705956 1.5768047 1.5768047 :EIG00091: 1.6784212 1.6784212 1.6931787 1.7609217 1.8689598 :EIG00096: 1.9086546 1.9086546 1.9480104 1.9673904 1.9673904 :EIG00101: 1.9685299 1.9909383 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370385 0.421679 2.00000000 :BAN00039: 39 0.378973 0.441451 2.00000000 :BAN00040: 40 0.400987 0.443283 2.00000000 :BAN00041: 41 0.413535 0.460539 2.00000000 :BAN00042: 42 0.442550 0.496507 2.00000000 :BAN00043: 43 0.452480 0.530345 2.00000000 :BAN00044: 44 0.460604 0.547971 1.98187735 :BAN00045: 45 0.496657 0.559050 1.93233478 :BAN00046: 46 0.498539 0.559050 1.90581532 :BAN00047: 47 0.516369 0.658582 0.09573469 :BAN00048: 48 0.519876 0.681933 0.08423786 :BAN00049: 49 0.595653 0.754836 0.00000000 :BAN00050: 50 0.596108 0.754836 0.00000000 :BAN00051: 51 0.744279 0.834912 0.00000000 :BAN00052: 52 0.783036 0.836110 0.00000000 :BAN00053: 53 0.821815 0.841510 0.00000000 Energy to separate low and high energystates: 0.16846 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2006 0.0260 2.1173 4.3040 0.0000 1.3093 1.2912 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2370 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3962 6.1287 0.4817 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.976221 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9688 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5868 0.3954 0.0571 0.4686 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.897083 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207433 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499100 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5948 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.360617 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838488558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7622901793 = 26.2140426338 sum_i Sigma_oo(i)*n(i)/2= 82.1338931197 *n/2= 82.1589768101 :EORB -0.646301070676 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241601696 Ry :2S 001: 2S -59.165065173 Ry :2PP001: 2P* -50.867368803 Ry :2P 001: 2P -49.949938054 Ry :3S 001: 3S -5.833742987 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.409 0.000 0.000 -585.409 :1S 002: 1S -860.073987845 Ry :2S 002: 2S -108.206211539 Ry :2PP002: 2P* -96.562791138 Ry :2P 002: 2P -93.875503562 Ry :3S 002: 3S -12.963038997 Ry :3PP002: 3P* -9.051995969 Ry :3P 002: 3P -8.682944448 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545828832 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.558 0.000 0.000 -764.558 :1S 004: 1S -2844.676235642 Ry :2S 004: 2S -451.660400236 Ry :2PP004: 2P* -425.874709243 Ry :2P 004: 2P -395.509356098 Ry :3S 004: 3S -95.665190178 Ry :3PP004: 3P* -84.799233914 Ry :3P 004: 3P -78.880744718 Ry :3DD004: 3D* -59.858916404 Ry :3D 004: 3D -58.592756520 Ry :4S 004: 4S -18.371031656 Ry :4PP004: 4P* -14.374220581 Ry :4P 004: 4P -13.116455791 Ry :4DD004: 4D* -6.568033097 Ry :4D 004: 4D -6.349917248 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841654 0.000000 14883.114209 14888.955863 :RTO002: 2 39.259512 0.000000 34991.566129 35030.825641 :RTO003: 3 15.200781 0.000000 304.050038 319.250819 :RTO004: 4 321.198339 0.000000 350518.812750 350840.011089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213627 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001831 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000211 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001045 :DIS : CHARGE DISTANCE ( 0.0001831 for atom 2 spin 1) 0.0001044 :BIG check (qbig,qrms,qtot) 0.610D-04 0.842D-04 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10938 DISTAN 0.413D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.101D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.6086 Expected 0.2947 Next 0.9840 All 0.2610 :INFO : Bounds 0.118D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.461 RED 0.609 PRED 0.295 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.204D-03 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.477D-03 |PRATT|= 0.377D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448970 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.785 0.000 0.000 154.785 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.826 0.000 0.000 121.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.785 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.826000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE709:709. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55291E+00 :EFG001: EFG = 0.88543 *10**21 V / m**2 V20 TOT/SRF= 0.76680 -0.03400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44271 0.00000 0.00000 -0.44271 0.00000 0.00000 0.00000 -0.44271 0.00000 0.00000 -0.44271 0.00000 0.00000 0.00000 0.88543 0.00000 0.00000 0.88543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34398E+00 :EFG002: EFG = -1.90298 *10**21 V / m**2 V20 TOT/SRF= -1.64803 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95149 0.00000 0.00000 0.95149 0.00000 0.00000 0.00000 0.95149 0.00000 0.00000 0.95149 0.00000 0.00000 0.00000 -1.90298 0.00000 0.00000 -1.90298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63863E+00 :EFG003: EFG = 1.07838 *10**21 V / m**2 V20 TOT/SRF= 0.93391 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53919 0.00000 0.00000 -0.53919 0.00000 0.00000 0.00000 -0.53919 0.00000 0.00000 -0.53919 0.00000 0.00000 0.00000 1.07838 0.00000 0.00000 1.07838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89434E-01 :EFG004: EFG = 3.37530 *10**21 V / m**2 V20 TOT/SRF= 2.92310 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68765 0.00000 0.00000 -1.68765 0.00000 0.00000 0.00000 -1.68765 0.00000 0.00000 -1.68765 0.00000 0.00000 0.00000 3.37530 0.00000 0.00000 3.37530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.306 0.000 0.000 740.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.880 0.000 0.000 885.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654288E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654288E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216333E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216333E-02 :DEN : DENSITY INTEGRALS = -19163.386946 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19765 -0.28807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63664 0.19765 -0.83430 v5,v5c,v5x -1.04871 -0.28807 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448102 -3.3448102 -3.3407053 -3.3407053 -3.3351908 :EIG00006: -3.3343188 -1.9698725 -1.9696303 -1.9690558 -1.9690558 :EIG00011: -1.9689990 -1.9689990 -1.9688861 -1.9688662 -1.9680201 :EIG00016: -1.9679747 -1.7318819 -1.7152092 -0.7947729 -0.6967111 :EIG00021: -0.5456982 -0.5456982 -0.5191520 -0.5106343 -0.5106343 :EIG00026: -0.4260779 -0.2542391 -0.1730631 0.2467120 0.2831003 :EIG00031: 0.2856189 0.3034800 0.3034800 0.3387311 0.3387311 :EIG00036: 0.3440260 0.3948208 0.4134916 0.4134916 0.4140936 :EIG00041: 0.4140936 0.4920558 0.5303434 0.5306480 0.5575507 :EIG00046: 0.5575507 0.5727261 0.6798370 0.7548281 0.7548281 :EIG00051: 0.7580461 0.7830436 0.8340570 0.8356390 0.8365146 :EIG00056: 0.8475711 0.8475711 0.8566255 0.8566255 0.8583994 :EIG00061: 0.8619050 0.8663729 0.8663729 0.8737227 0.8822196 :EIG00066: 0.8822196 0.8996721 0.9359488 0.9628148 0.9928779 :EIG00071: 1.0101427 1.0600048 1.0796900 1.0869831 1.0869831 :EIG00076: 1.1075246 1.1075246 1.1827614 1.2506577 1.2506577 :EIG00081: 1.2673392 1.3575818 1.4378406 1.4616600 1.4616600 :EIG00086: 1.5271446 1.5308241 1.5705868 1.5768031 1.5768031 :EIG00091: 1.6784249 1.6784249 1.6931718 1.7609207 1.8689587 :EIG00096: 1.9086526 1.9086526 1.9480123 1.9673895 1.9673895 :EIG00101: 1.9685322 1.9909460 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370382 0.421691 2.00000000 :BAN00039: 39 0.378964 0.441444 2.00000000 :BAN00040: 40 0.400999 0.443276 2.00000000 :BAN00041: 41 0.413525 0.460536 2.00000000 :BAN00042: 42 0.442544 0.496496 2.00000000 :BAN00043: 43 0.452476 0.530346 2.00000000 :BAN00044: 44 0.460600 0.547963 1.98188351 :BAN00045: 45 0.496654 0.559043 1.93233771 :BAN00046: 46 0.498533 0.559043 1.90582617 :BAN00047: 47 0.516367 0.658577 0.09572651 :BAN00048: 48 0.519871 0.681931 0.08422611 :BAN00049: 49 0.595649 0.754828 0.00000000 :BAN00050: 50 0.596104 0.754828 0.00000000 :BAN00051: 51 0.744272 0.834929 0.00000000 :BAN00052: 52 0.783044 0.836128 0.00000000 :BAN00053: 53 0.821827 0.841527 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3040 0.0000 1.3137 1.2890 1.1580 2.4390 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.815822 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9688 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5872 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.897850 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421418 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208539 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499120 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370526 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837450820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241615413 Ry :2S 001: 2S -59.165072046 Ry :2PP001: 2P* -50.867376551 Ry :2P 001: 2P -49.949945724 Ry :3S 001: 3S -5.833746792 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.469 0.000 0.000 -585.469 :1S 002: 1S -860.074026551 Ry :2S 002: 2S -108.206247601 Ry :2PP002: 2P* -96.562827676 Ry :2P 002: 2P -93.875540034 Ry :3S 002: 3S -12.963067942 Ry :3PP002: 3P* -9.052024780 Ry :3P 002: 3P -8.682973097 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545814620 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.135 0.000 0.000 -764.135 :1S 004: 1S -2844.676204943 Ry :2S 004: 2S -451.660370840 Ry :2PP004: 2P* -425.874679573 Ry :2P 004: 2P -395.509326525 Ry :3S 004: 3S -95.665163355 Ry :3PP004: 3P* -84.799206955 Ry :3P 004: 3P -78.880717914 Ry :3DD004: 3D* -59.858889218 Ry :3D 004: 3D -58.592729385 Ry :4S 004: 4S -18.371009192 Ry :4PP004: 4P* -14.374198326 Ry :4P 004: 4P -13.116433820 Ry :4DD004: 4D* -6.568011726 Ry :4D 004: 4D -6.349895975 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841706 0.000000 14883.115048 14888.956755 :RTO002: 2 39.261654 0.000000 34991.566564 35030.828218 :RTO003: 3 15.200794 0.000000 304.050037 319.250831 :RTO004: 4 321.197544 0.000000 350518.811822 350840.009366 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001055 :DIS : CHARGE DISTANCE ( 0.0005013 for atom 1 spin 1) 0.0002143 :BIG check (qbig,qrms,qtot) 0.167D-03 0.195D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10941 DISTAN 0.794D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.440D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.275D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 3.3656 Expected 0.9840 Next 0.2437 All 3.8292 :INFO : Bounds 0.508D-01 0.200D+00 0.410D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.346 RED 3.366 PRED 0.984 NEXT 0.244 :INFO : DMIXM and Projections 0.508D-01 0.244D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.191D-03 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.601D-03 |PRATT|= 0.717D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233604 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448821 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.837 0.000 0.000 154.837 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.745 0.000 0.000 121.745 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.837 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.745 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.837000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.745000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE710:710. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55291E+00 :EFG001: EFG = 0.88202 *10**21 V / m**2 V20 TOT/SRF= 0.76385 -0.03402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44101 0.00000 0.00000 -0.44101 0.00000 0.00000 0.00000 -0.44101 0.00000 0.00000 -0.44101 0.00000 0.00000 0.00000 0.88202 0.00000 0.00000 0.88202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34398E+00 :EFG002: EFG = -1.90578 *10**21 V / m**2 V20 TOT/SRF= -1.65045 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95289 0.00000 0.00000 0.95289 0.00000 0.00000 0.00000 0.95289 0.00000 0.00000 0.95289 0.00000 0.00000 0.00000 -1.90578 0.00000 0.00000 -1.90578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63863E+00 :EFG003: EFG = 1.07849 *10**21 V / m**2 V20 TOT/SRF= 0.93400 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53925 0.00000 0.00000 -0.53925 0.00000 0.00000 0.00000 -0.53925 0.00000 0.00000 -0.53925 0.00000 0.00000 0.00000 1.07849 0.00000 0.00000 1.07849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89433E-01 :EFG004: EFG = 3.37536 *10**21 V / m**2 V20 TOT/SRF= 2.92314 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68768 0.00000 0.00000 -1.68768 0.00000 0.00000 0.00000 -1.68768 0.00000 0.00000 -1.68768 0.00000 0.00000 0.00000 3.37536 0.00000 0.00000 3.37536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.216 0.000 0.000 740.216 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.957 0.000 0.000 885.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594876E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594876E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216331E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216331E-02 :DEN : DENSITY INTEGRALS = -19163.386507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19765 -0.28808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63665 0.19765 -0.83430 v5,v5c,v5x -1.04873 -0.28808 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448261 -3.3448261 -3.3407212 -3.3407212 -3.3351846 :EIG00006: -3.3343126 -1.9698670 -1.9696248 -1.9690502 -1.9690502 :EIG00011: -1.9689933 -1.9689933 -1.9688806 -1.9688607 -1.9680144 :EIG00016: -1.9679690 -1.7318839 -1.7152112 -0.7947747 -0.6967128 :EIG00021: -0.5456996 -0.5456996 -0.5191540 -0.5106356 -0.5106356 :EIG00026: -0.4260797 -0.2542392 -0.1730618 0.2467093 0.2830998 :EIG00031: 0.2856176 0.3034785 0.3034785 0.3387304 0.3387304 :EIG00036: 0.3440194 0.3948058 0.4134898 0.4134898 0.4140929 :EIG00041: 0.4140929 0.4920590 0.5303267 0.5306503 0.5575483 :EIG00046: 0.5575483 0.5727087 0.6798359 0.7548282 0.7548282 :EIG00051: 0.7580466 0.7830437 0.8340544 0.8356319 0.8365145 :EIG00056: 0.8475689 0.8475689 0.8566231 0.8566231 0.8583973 :EIG00061: 0.8619028 0.8663702 0.8663702 0.8737199 0.8822173 :EIG00066: 0.8822173 0.8996715 0.9359472 0.9628135 0.9928785 :EIG00071: 1.0101419 1.0600044 1.0796898 1.0869810 1.0869810 :EIG00076: 1.1075237 1.1075237 1.1827615 1.2506569 1.2506569 :EIG00081: 1.2673404 1.3575798 1.4378403 1.4616587 1.4616587 :EIG00086: 1.5271420 1.5308243 1.5705880 1.5768016 1.5768016 :EIG00091: 1.6784244 1.6784244 1.6931704 1.7609207 1.8689597 :EIG00096: 1.9086527 1.9086527 1.9480129 1.9673892 1.9673892 :EIG00101: 1.9685312 1.9909422 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370378 0.421689 2.00000000 :BAN00039: 39 0.378960 0.441441 2.00000000 :BAN00040: 40 0.400997 0.443273 2.00000000 :BAN00041: 41 0.413524 0.460526 2.00000000 :BAN00042: 42 0.442540 0.496499 2.00000000 :BAN00043: 43 0.452474 0.530329 2.00000000 :BAN00044: 44 0.460599 0.547965 1.98187143 :BAN00045: 45 0.496642 0.559040 1.93233967 :BAN00046: 46 0.498527 0.559040 1.90580964 :BAN00047: 47 0.516357 0.658574 0.09573797 :BAN00048: 48 0.519865 0.681929 0.08424129 :BAN00049: 49 0.595640 0.754828 0.00000000 :BAN00050: 50 0.596096 0.754828 0.00000000 :BAN00051: 51 0.744272 0.834926 0.00000000 :BAN00052: 52 0.783044 0.836125 0.00000000 :BAN00053: 53 0.821825 0.841525 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3040 0.0000 1.3136 1.2891 1.1581 2.4390 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1279 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.822626 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9688 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5872 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.897628 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421418 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208519 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499119 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370573 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837581282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241622722 Ry :2S 001: 2S -59.165081263 Ry :2PP001: 2P* -50.867385560 Ry :2P 001: 2P -49.949954749 Ry :3S 001: 3S -5.833755610 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.383 0.000 0.000 -585.383 :1S 002: 1S -860.074016906 Ry :2S 002: 2S -108.206238784 Ry :2PP002: 2P* -96.562818689 Ry :2P 002: 2P -93.875531068 Ry :3S 002: 3S -12.963062054 Ry :3PP002: 3P* -9.052018937 Ry :3P 002: 3P -8.682967317 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545816119 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.208 0.000 0.000 -764.208 :1S 004: 1S -2844.676210524 Ry :2S 004: 2S -451.660375993 Ry :2PP004: 2P* -425.874684821 Ry :2P 004: 2P -395.509331739 Ry :3S 004: 3S -95.665167631 Ry :3PP004: 3P* -84.799211274 Ry :3P 004: 3P -78.880722188 Ry :3DD004: 3D* -59.858893614 Ry :3D 004: 3D -58.592733764 Ry :4S 004: 4S -18.371012511 Ry :4PP004: 4P* -14.374201611 Ry :4P 004: 4P -13.116437056 Ry :4DD004: 4D* -6.568014866 Ry :4D 004: 4D -6.349899098 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841727 0.000000 14883.116070 14888.957798 :RTO002: 2 39.261603 0.000000 34991.566949 35030.828552 :RTO003: 3 15.200793 0.000000 304.050034 319.250828 :RTO004: 4 321.197604 0.000000 350518.812689 350840.010292 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153918 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235364 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214177 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233604 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001803 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001078 :DIS : CHARGE DISTANCE ( 0.0004697 for atom 1 spin 1) 0.0002020 :BIG check (qbig,qrms,qtot) 0.157D-03 0.183D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10937 DISTAN 0.755D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.417D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.277D+01 :INFO : Block 5 0.181D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9494 Expected 0.2437 Next 0.1968 All 0.9485 :INFO : Bounds 0.536D-01 0.200D+00 0.508D+00 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 0.949 PRED 0.244 NEXT 0.197 :INFO : DMIXM and Projections 0.536D-01 0.197D+00 :DIRP : |BROYD|= 0.539D-03 |PRATT|= 0.187D-03 ANGLE= 143.9 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.715D-03 ANGLE= 130.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.833 0.000 0.000 154.833 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.749 0.000 0.000 121.749 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.833 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.749 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.833000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.749000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE711:711. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55290E+00 :EFG001: EFG = 0.89670 *10**21 V / m**2 V20 TOT/SRF= 0.77656 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44835 0.00000 0.00000 -0.44835 0.00000 0.00000 0.00000 -0.44835 0.00000 0.00000 -0.44835 0.00000 0.00000 0.00000 0.89670 0.00000 0.00000 0.89670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.90117 *10**21 V / m**2 V20 TOT/SRF= -1.64646 -0.02190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95059 0.00000 0.00000 0.95059 0.00000 0.00000 0.00000 0.95059 0.00000 0.00000 0.95059 0.00000 0.00000 0.00000 -1.90117 0.00000 0.00000 -1.90117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07788 *10**21 V / m**2 V20 TOT/SRF= 0.93347 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 1.07788 0.00000 0.00000 1.07788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89451E-01 :EFG004: EFG = 3.37506 *10**21 V / m**2 V20 TOT/SRF= 2.92289 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68753 0.00000 0.00000 -1.68753 0.00000 0.00000 0.00000 -1.68753 0.00000 0.00000 -1.68753 0.00000 0.00000 0.00000 3.37506 0.00000 0.00000 3.37506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.559 0.000 0.000 740.559 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.038 0.000 0.000 885.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987159E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654283E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654283E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216295E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216295E-02 :DEN : DENSITY INTEGRALS = -19163.387645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28805 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04870 -0.28805 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96919 -0.63479 v5,v5c,v5x 0.33441 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3447943 -3.3447943 -3.3406894 -3.3406894 -3.3352308 :EIG00006: -3.3343588 -1.9699369 -1.9696948 -1.9691187 -1.9691187 :EIG00011: -1.9690618 -1.9690618 -1.9689505 -1.9689306 -1.9680826 :EIG00016: -1.9680372 -1.7318546 -1.7151820 -0.7947521 -0.6966908 :EIG00021: -0.5456747 -0.5456747 -0.5191278 -0.5106110 -0.5106110 :EIG00026: -0.4260575 -0.2542576 -0.1730896 0.2467233 0.2830858 :EIG00031: 0.2856363 0.3034986 0.3034986 0.3387159 0.3387159 :EIG00036: 0.3440344 0.3948388 0.4135081 0.4135081 0.4140754 :EIG00041: 0.4140754 0.4920276 0.5303627 0.5306240 0.5575378 :EIG00046: 0.5575378 0.5727483 0.6798342 0.7548097 0.7548097 :EIG00051: 0.7580486 0.7830559 0.8340932 0.8356429 0.8365124 :EIG00056: 0.8476047 0.8476047 0.8566574 0.8566574 0.8584309 :EIG00061: 0.8619307 0.8664080 0.8664080 0.8737557 0.8822545 :EIG00066: 0.8822545 0.8996872 0.9359729 0.9628312 0.9928876 :EIG00071: 1.0101613 1.0600041 1.0796928 1.0869891 1.0869891 :EIG00076: 1.1075348 1.1075348 1.1827652 1.2506590 1.2506590 :EIG00081: 1.2673400 1.3575839 1.4378304 1.4616629 1.4616629 :EIG00086: 1.5271369 1.5308291 1.5705708 1.5768033 1.5768033 :EIG00091: 1.6784293 1.6784293 1.6931656 1.7609177 1.8689558 :EIG00096: 1.9086502 1.9086502 1.9480130 1.9673869 1.9673869 :EIG00101: 1.9685372 1.9909631 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370379 0.421709 2.00000000 :BAN00039: 39 0.378951 0.441431 2.00000000 :BAN00040: 40 0.401017 0.443265 2.00000000 :BAN00041: 41 0.413526 0.460542 2.00000000 :BAN00042: 42 0.442538 0.496468 2.00000000 :BAN00043: 43 0.452469 0.530365 2.00000000 :BAN00044: 44 0.460594 0.547941 1.98191316 :BAN00045: 45 0.496661 0.559031 1.93233941 :BAN00046: 46 0.498528 0.559031 1.90587005 :BAN00047: 47 0.516375 0.658567 0.09569598 :BAN00048: 48 0.519866 0.681928 0.08418140 :BAN00049: 49 0.595650 0.754810 0.00000000 :BAN00050: 50 0.596105 0.754810 0.00000000 :BAN00051: 51 0.744256 0.834960 0.00000000 :BAN00052: 52 0.783056 0.836162 0.00000000 :BAN00053: 53 0.821848 0.841561 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1175 4.3040 0.0000 1.3138 1.2888 1.1579 2.4392 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.798033 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.898039 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421410 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208756 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370118 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838382362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241647885 Ry :2S 001: 2S -59.165088873 Ry :2PP001: 2P* -50.867395516 Ry :2P 001: 2P -49.949964498 Ry :3S 001: 3S -5.833749369 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.674 0.000 0.000 -585.674 :1S 002: 1S -860.074116824 Ry :2S 002: 2S -108.206331485 Ry :2PP002: 2P* -96.562912724 Ry :2P 002: 2P -93.875624925 Ry :3S 002: 3S -12.963133786 Ry :3PP002: 3P* -9.052090273 Ry :3P 002: 3P -8.683038171 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545799614 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.419 0.000 0.000 -763.419 :1S 004: 1S -2844.676140479 Ry :2S 004: 2S -451.660309752 Ry :2PP004: 2P* -425.874617774 Ry :2P 004: 2P -395.509264980 Ry :3S 004: 3S -95.665108836 Ry :3PP004: 3P* -84.799152098 Ry :3P 004: 3P -78.880663434 Ry :3DD004: 3D* -59.858833788 Ry :3D 004: 3D -58.592674082 Ry :4S 004: 4S -18.370964521 Ry :4PP004: 4P* -14.374154099 Ry :4P 004: 4P -13.116390206 Ry :4DD004: 4D* -6.567969399 Ry :4D 004: 4D -6.349853860 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841646 0.000000 14883.115616 14888.957262 :RTO002: 2 39.262424 0.000000 34991.566749 35030.829173 :RTO003: 3 15.200805 0.000000 304.050043 319.250848 :RTO004: 4 321.196496 0.000000 350518.807754 350840.004250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214101 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0005471 for atom 1 spin 1) 0.0002380 :BIG check (qbig,qrms,qtot) 0.182D-03 0.224D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10952 DISTAN 0.887D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.279D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.1734 Expected 0.1968 Next 0.1420 All 1.1715 :INFO : Bounds 0.457D-01 0.200D+00 0.704D+00 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.173 PRED 0.197 NEXT 0.142 :INFO : DMIXM and Projections 0.457D-01 0.142D+00 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.183D-03 ANGLE= 90.6 DEGREES :DIRB : |BROYD|= 0.357D-03 |PRATT|= 0.714D-03 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213460 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.885 0.000 0.000 154.885 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.619 0.000 0.000 121.619 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.885 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.619 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.619000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE712:712. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55291E+00 :EFG001: EFG = 0.89799 *10**21 V / m**2 V20 TOT/SRF= 0.77768 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44900 0.00000 0.00000 -0.44900 0.00000 0.00000 0.00000 -0.44900 0.00000 0.00000 -0.44900 0.00000 0.00000 0.00000 0.89799 0.00000 0.00000 0.89799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.90470 *10**21 V / m**2 V20 TOT/SRF= -1.64952 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95235 0.00000 0.00000 0.95235 0.00000 0.00000 0.00000 0.95235 0.00000 0.00000 0.95235 0.00000 0.00000 0.00000 -1.90470 0.00000 0.00000 -1.90470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07774 *10**21 V / m**2 V20 TOT/SRF= 0.93335 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53887 0.00000 0.00000 -0.53887 0.00000 0.00000 0.00000 -0.53887 0.00000 0.00000 -0.53887 0.00000 0.00000 0.00000 1.07774 0.00000 0.00000 1.07774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89450E-01 :EFG004: EFG = 3.37481 *10**21 V / m**2 V20 TOT/SRF= 2.92267 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68740 0.00000 0.00000 -1.68740 0.00000 0.00000 0.00000 -1.68740 0.00000 0.00000 -1.68740 0.00000 0.00000 0.00000 3.37481 0.00000 0.00000 3.37481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.383 0.000 0.000 740.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.980 0.000 0.000 884.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216279E-02 :DEN : DENSITY INTEGRALS = -19163.387105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04869 -0.28804 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3447961 -3.3447961 -3.3406912 -3.3406912 -3.3352315 :EIG00006: -3.3343595 -1.9699512 -1.9697091 -1.9691318 -1.9691318 :EIG00011: -1.9690750 -1.9690750 -1.9689648 -1.9689449 -1.9680953 :EIG00016: -1.9680499 -1.7318530 -1.7151803 -0.7947556 -0.6966964 :EIG00021: -0.5456744 -0.5456744 -0.5191262 -0.5106104 -0.5106104 :EIG00026: -0.4260578 -0.2542590 -0.1730939 0.2467203 0.2830849 :EIG00031: 0.2856315 0.3034947 0.3034947 0.3387148 0.3387148 :EIG00036: 0.3440341 0.3948405 0.4135039 0.4135039 0.4140743 :EIG00041: 0.4140743 0.4920273 0.5303623 0.5306224 0.5575383 :EIG00046: 0.5575383 0.5727482 0.6798317 0.7548063 0.7548063 :EIG00051: 0.7580479 0.7830562 0.8340961 0.8356427 0.8365125 :EIG00056: 0.8476078 0.8476078 0.8566606 0.8566606 0.8584339 :EIG00061: 0.8619339 0.8664118 0.8664118 0.8737585 0.8822578 :EIG00066: 0.8822578 0.8996861 0.9359758 0.9628307 0.9928883 :EIG00071: 1.0101607 1.0600049 1.0796904 1.0869892 1.0869892 :EIG00076: 1.1075351 1.1075351 1.1827639 1.2506573 1.2506573 :EIG00081: 1.2673387 1.3575837 1.4378280 1.4616625 1.4616625 :EIG00086: 1.5271368 1.5308285 1.5705704 1.5768049 1.5768049 :EIG00091: 1.6784266 1.6784266 1.6931686 1.7609166 1.8689567 :EIG00096: 1.9086514 1.9086514 1.9480109 1.9673850 1.9673850 :EIG00101: 1.9685367 1.9909631 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370377 0.421705 2.00000000 :BAN00039: 39 0.378950 0.441431 2.00000000 :BAN00040: 40 0.401013 0.443267 2.00000000 :BAN00041: 41 0.413521 0.460543 2.00000000 :BAN00042: 42 0.442540 0.496468 2.00000000 :BAN00043: 43 0.452466 0.530365 2.00000000 :BAN00044: 44 0.460591 0.547939 1.98191532 :BAN00045: 45 0.496662 0.559031 1.93233447 :BAN00046: 46 0.498528 0.559031 1.90587101 :BAN00047: 47 0.516375 0.658564 0.09569667 :BAN00048: 48 0.519866 0.681926 0.08418252 :BAN00049: 49 0.595650 0.754806 0.00000000 :BAN00050: 50 0.596105 0.754806 0.00000000 :BAN00051: 51 0.744253 0.834962 0.00000000 :BAN00052: 52 0.783056 0.836165 0.00000000 :BAN00053: 53 0.821850 0.841563 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1175 4.3040 0.0000 1.3138 1.2888 1.1579 2.4392 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.798450 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.898114 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421425 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208773 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369815 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838746714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241665158 Ry :2S 001: 2S -59.165100797 Ry :2PP001: 2P* -50.867408293 Ry :2P 001: 2P -49.949977194 Ry :3S 001: 3S -5.833751295 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.565 0.000 0.000 -585.565 :1S 002: 1S -860.074132765 Ry :2S 002: 2S -108.206346645 Ry :2PP002: 2P* -96.562927973 Ry :2P 002: 2P -93.875640159 Ry :3S 002: 3S -12.963147854 Ry :3PP002: 3P* -9.052104266 Ry :3P 002: 3P -8.683052117 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545810041 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.379 0.000 0.000 -763.379 :1S 004: 1S -2844.676130435 Ry :2S 004: 2S -451.660300440 Ry :2PP004: 2P* -425.874608318 Ry :2P 004: 2P -395.509255576 Ry :3S 004: 3S -95.665100827 Ry :3PP004: 3P* -84.799144022 Ry :3P 004: 3P -78.880655435 Ry :3DD004: 3D* -59.858825600 Ry :3D 004: 3D -58.592665918 Ry :4S 004: 4S -18.370958676 Ry :4PP004: 4P* -14.374148358 Ry :4P 004: 4P -13.116384605 Ry :4DD004: 4D* -6.567964105 Ry :4D 004: 4D -6.349848615 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841582 0.000000 14883.117612 14888.959194 :RTO002: 2 39.262609 0.000000 34991.567305 35030.829914 :RTO003: 3 15.200827 0.000000 304.050044 319.250871 :RTO004: 4 321.196222 0.000000 350518.806926 350840.003147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214246 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213460 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000612 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000378 :DIS : CHARGE DISTANCE ( 0.0005668 for atom 1 spin 1) 0.0002523 :BIG check (qbig,qrms,qtot) 0.189D-03 0.236D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10951 DISTAN 0.895D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.275D+01 :INFO : Block 5 0.184D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0049 Expected 0.1420 Next 0.1227 All 1.0013 :INFO : Bounds 0.457D-01 0.200D+00 0.815D+00 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 1.005 PRED 0.142 NEXT 0.123 :INFO : DMIXM and Projections 0.457D-01 0.123D+00 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.180D-03 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.573D-03 |PRATT|= 0.713D-03 ANGLE= 85.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232752 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.818 0.000 0.000 154.818 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.601 0.000 0.000 121.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.818 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.818000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.601000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55294E+00 :EFG001: EFG = 0.89922 *10**21 V / m**2 V20 TOT/SRF= 0.77874 -0.03387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44961 0.00000 0.00000 -0.44961 0.00000 0.00000 0.00000 -0.44961 0.00000 0.00000 -0.44961 0.00000 0.00000 0.00000 0.89922 0.00000 0.00000 0.89922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91119 *10**21 V / m**2 V20 TOT/SRF= -1.65514 -0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95560 0.00000 0.00000 0.95560 0.00000 0.00000 0.00000 0.95560 0.00000 0.00000 0.95560 0.00000 0.00000 0.00000 -1.91119 0.00000 0.00000 -1.91119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63863E+00 :EFG003: EFG = 1.07755 *10**21 V / m**2 V20 TOT/SRF= 0.93319 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53878 0.00000 0.00000 -0.53878 0.00000 0.00000 0.00000 -0.53878 0.00000 0.00000 -0.53878 0.00000 0.00000 0.00000 1.07755 0.00000 0.00000 1.07755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89439E-01 :EFG004: EFG = 3.37412 *10**21 V / m**2 V20 TOT/SRF= 2.92208 0.01163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68706 0.00000 0.00000 -1.68706 0.00000 0.00000 0.00000 -1.68706 0.00000 0.00000 -1.68706 0.00000 0.00000 0.00000 3.37412 0.00000 0.00000 3.37412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.938 0.000 0.000 739.938 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.252 0.000 0.000 885.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216271E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216271E-02 :DEN : DENSITY INTEGRALS = -19163.385634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19766 -0.28802 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63664 0.19766 -0.83430 v5,v5c,v5x -1.04866 -0.28802 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3447942 -3.3447942 -3.3406894 -3.3406894 -3.3352233 :EIG00006: -3.3343513 -1.9699524 -1.9697102 -1.9691310 -1.9691310 :EIG00011: -1.9690742 -1.9690742 -1.9689657 -1.9689459 -1.9680939 :EIG00016: -1.9680485 -1.7318638 -1.7151906 -0.7947737 -0.6967189 :EIG00021: -0.5456865 -0.5456865 -0.5191347 -0.5106219 -0.5106219 :EIG00026: -0.4260688 -0.2542510 -0.1730899 0.2467095 0.2830913 :EIG00031: 0.2856116 0.3034766 0.3034766 0.3387203 0.3387203 :EIG00036: 0.3440361 0.3948502 0.4134862 0.4134862 0.4140822 :EIG00041: 0.4140822 0.4920353 0.5303673 0.5306265 0.5575474 :EIG00046: 0.5575474 0.5727531 0.6798287 0.7548071 0.7548071 :EIG00051: 0.7580427 0.7830487 0.8340839 0.8356477 0.8365143 :EIG00056: 0.8475968 0.8475968 0.8566515 0.8566515 0.8584240 :EIG00061: 0.8619282 0.8664027 0.8664027 0.8737483 0.8822468 :EIG00066: 0.8822468 0.8996748 0.9359694 0.9628210 0.9928826 :EIG00071: 1.0101487 1.0600067 1.0796831 1.0869885 1.0869885 :EIG00076: 1.1075304 1.1075304 1.1827584 1.2506531 1.2506531 :EIG00081: 1.2673329 1.3575844 1.4378286 1.4616614 1.4616614 :EIG00086: 1.5271438 1.5308240 1.5705778 1.5768100 1.5768100 :EIG00091: 1.6784183 1.6784183 1.6931811 1.7609148 1.8689594 :EIG00096: 1.9086554 1.9086554 1.9480040 1.9673821 1.9673821 :EIG00101: 1.9685334 1.9909569 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370379 0.421686 2.00000000 :BAN00039: 39 0.378959 0.441439 2.00000000 :BAN00040: 40 0.400995 0.443278 2.00000000 :BAN00041: 41 0.413513 0.460551 2.00000000 :BAN00042: 42 0.442550 0.496476 2.00000000 :BAN00043: 43 0.452464 0.530370 2.00000000 :BAN00044: 44 0.460591 0.547941 1.98191886 :BAN00045: 45 0.496669 0.559040 1.93232118 :BAN00046: 46 0.498534 0.559040 1.90586936 :BAN00047: 47 0.516379 0.658565 0.09570108 :BAN00048: 48 0.519872 0.681924 0.08418953 :BAN00049: 49 0.595656 0.754807 0.00000000 :BAN00050: 50 0.596111 0.754807 0.00000000 :BAN00051: 51 0.744253 0.834952 0.00000000 :BAN00052: 52 0.783049 0.836153 0.00000000 :BAN00053: 53 0.821841 0.841552 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047257 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3040 0.0000 1.3138 1.2888 1.1579 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1277 0.4817 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.800903 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1144 -0.1958 0.0126 -0.3745 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.898292 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421460 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208722 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369258 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838977458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241686827 Ry :2S 001: 2S -59.165116170 Ry :2PP001: 2P* -50.867424808 Ry :2P 001: 2P -49.949993598 Ry :3S 001: 3S -5.833748523 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.302 0.000 0.000 -585.302 :1S 002: 1S -860.074125154 Ry :2S 002: 2S -108.206340476 Ry :2PP002: 2P* -96.562921426 Ry :2P 002: 2P -93.875633656 Ry :3S 002: 3S -12.963147794 Ry :3PP002: 3P* -9.052104196 Ry :3P 002: 3P -8.683052137 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545840249 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.622 0.000 0.000 -763.622 :1S 004: 1S -2844.676140029 Ry :2S 004: 2S -451.660310210 Ry :2PP004: 2P* -425.874618069 Ry :2P 004: 2P -395.509265334 Ry :3S 004: 3S -95.665110678 Ry :3PP004: 3P* -84.799153868 Ry :3P 004: 3P -78.880665286 Ry :3DD004: 3D* -59.858835444 Ry :3D 004: 3D -58.592675763 Ry :4S 004: 4S -18.370968588 Ry :4PP004: 4P* -14.374158272 Ry :4P 004: 4P -13.116394520 Ry :4DD004: 4D* -6.567974044 Ry :4D 004: 4D -6.349858558 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841439 0.000000 14883.121061 14888.962500 :RTO002: 2 39.262637 0.000000 34991.568032 35030.830669 :RTO003: 3 15.200868 0.000000 304.050045 319.250912 :RTO004: 4 321.196148 0.000000 350518.806168 350840.002316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154631 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214599 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232752 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003747 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000984 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0006185 for atom 1 spin 1) 0.0002824 :BIG check (qbig,qrms,qtot) 0.206D-03 0.258D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10947 DISTAN 0.914D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.491D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.263D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 1.0117 Expected 0.1227 Next 0.1196 All 1.0041 :INFO : Bounds 0.455D-01 0.200D+00 0.836D+00 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 1.012 PRED 0.123 NEXT 0.120 :INFO : DMIXM and Projections 0.455D-01 0.120D+00 :DIRP : |BROYD|= 0.994D-04 |PRATT|= 0.178D-03 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.402D-03 |PRATT|= 0.712D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213402 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.636 0.000 0.000 154.636 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.630 0.000 0.000 121.630 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.636 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.630 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.636000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.630000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55293E+00 :EFG001: EFG = 0.89716 *10**21 V / m**2 V20 TOT/SRF= 0.77696 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44858 0.00000 0.00000 -0.44858 0.00000 0.00000 0.00000 -0.44858 0.00000 0.00000 -0.44858 0.00000 0.00000 0.00000 0.89716 0.00000 0.00000 0.89716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91144 *10**21 V / m**2 V20 TOT/SRF= -1.65536 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95572 0.00000 0.00000 0.95572 0.00000 0.00000 0.00000 0.95572 0.00000 0.00000 0.95572 0.00000 0.00000 0.00000 -1.91144 0.00000 0.00000 -1.91144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07764 *10**21 V / m**2 V20 TOT/SRF= 0.93326 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 -0.53882 0.00000 0.00000 -0.53882 0.00000 0.00000 0.00000 1.07764 0.00000 0.00000 1.07764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89443E-01 :EFG004: EFG = 3.37444 *10**21 V / m**2 V20 TOT/SRF= 2.92235 0.01164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68722 0.00000 0.00000 -1.68722 0.00000 0.00000 0.00000 -1.68722 0.00000 0.00000 -1.68722 0.00000 0.00000 0.00000 3.37444 0.00000 0.00000 3.37444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.978 0.000 0.000 739.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.134 0.000 0.000 885.134 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987737E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987737E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654145E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654145E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216258E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216258E-02 :DEN : DENSITY INTEGRALS = -19163.385990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28803 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04868 -0.28803 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448016 -3.3448016 -3.3406967 -3.3406967 -3.3352197 :EIG00006: -3.3343477 -1.9699582 -1.9697161 -1.9691372 -1.9691372 :EIG00011: -1.9690803 -1.9690803 -1.9689716 -1.9689517 -1.9681001 :EIG00016: -1.9680547 -1.7318585 -1.7151854 -0.7947686 -0.6967132 :EIG00021: -0.5456811 -0.5456811 -0.5191307 -0.5106166 -0.5106166 :EIG00026: -0.4260648 -0.2542558 -0.1730937 0.2467112 0.2830880 :EIG00031: 0.2856171 0.3034816 0.3034816 0.3387181 0.3387181 :EIG00036: 0.3440319 0.3948403 0.4134908 0.4134908 0.4140784 :EIG00041: 0.4140784 0.4920363 0.5303581 0.5306274 0.5575442 :EIG00046: 0.5575442 0.5727439 0.6798280 0.7548061 0.7548061 :EIG00051: 0.7580460 0.7830530 0.8340904 0.8356425 0.8365136 :EIG00056: 0.8476032 0.8476032 0.8566569 0.8566569 0.8584300 :EIG00061: 0.8619320 0.8664084 0.8664084 0.8737538 0.8822533 :EIG00066: 0.8822533 0.8996795 0.9359740 0.9628248 0.9928866 :EIG00071: 1.0101539 1.0600066 1.0796850 1.0869878 1.0869878 :EIG00076: 1.1075324 1.1075324 1.1827604 1.2506537 1.2506537 :EIG00081: 1.2673358 1.3575830 1.4378268 1.4616610 1.4616610 :EIG00086: 1.5271395 1.5308258 1.5705748 1.5768080 1.5768080 :EIG00091: 1.6784203 1.6784203 1.6931762 1.7609156 1.8689593 :EIG00096: 1.9086544 1.9086544 1.9480069 1.9673822 1.9673822 :EIG00101: 1.9685341 1.9909580 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421691 2.00000000 :BAN00039: 39 0.378954 0.441436 2.00000000 :BAN00040: 40 0.401000 0.443274 2.00000000 :BAN00041: 41 0.413509 0.460545 2.00000000 :BAN00042: 42 0.442546 0.496477 2.00000000 :BAN00043: 43 0.452463 0.530361 2.00000000 :BAN00044: 44 0.460589 0.547942 1.98191125 :BAN00045: 45 0.496662 0.559037 1.93232409 :BAN00046: 46 0.498530 0.559037 1.90586057 :BAN00047: 47 0.516373 0.658564 0.09570648 :BAN00048: 48 0.519868 0.681923 0.08419761 :BAN00049: 49 0.595651 0.754806 0.00000000 :BAN00050: 50 0.596106 0.754806 0.00000000 :BAN00051: 51 0.744253 0.834958 0.00000000 :BAN00052: 52 0.783053 0.836159 0.00000000 :BAN00053: 53 0.821846 0.841558 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3040 0.0000 1.3137 1.2889 1.1579 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.804160 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1144 -0.1959 0.0126 -0.3745 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.898254 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421455 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208737 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369378 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839096130 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241684768 Ry :2S 001: 2S -59.165115085 Ry :2PP001: 2P* -50.867423520 Ry :2P 001: 2P -49.949992329 Ry :3S 001: 3S -5.833751959 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.302 0.000 0.000 -585.302 :1S 002: 1S -860.074135336 Ry :2S 002: 2S -108.206349643 Ry :2PP002: 2P* -96.562930799 Ry :2P 002: 2P -93.875643002 Ry :3S 002: 3S -12.963153998 Ry :3PP002: 3P* -9.052110375 Ry :3P 002: 3P -8.683058261 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545834638 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.524 0.000 0.000 -763.524 :1S 004: 1S -2844.676131206 Ry :2S 004: 2S -451.660301567 Ry :2PP004: 2P* -425.874609387 Ry :2P 004: 2P -395.509256666 Ry :3S 004: 3S -95.665102446 Ry :3PP004: 3P* -84.799145612 Ry :3P 004: 3P -78.880657059 Ry :3DD004: 3D* -59.858827150 Ry :3D 004: 3D -58.592667478 Ry :4S 004: 4S -18.370961394 Ry :4PP004: 4P* -14.374151136 Ry :4P 004: 4P -13.116387461 Ry :4DD004: 4D* -6.567967146 Ry :4D 004: 4D -6.349851685 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841480 0.000000 14883.121006 14888.962486 :RTO002: 2 39.262717 0.000000 34991.568241 35030.830958 :RTO003: 3 15.200866 0.000000 304.050045 319.250911 :RTO004: 4 321.196032 0.000000 350518.806594 350840.002625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214554 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213402 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000948 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0005999 for atom 1 spin 1) 0.0002752 :BIG check (qbig,qrms,qtot) 0.200D-03 0.252D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10947 DISTAN 0.887D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.477D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 0.9715 Expected 0.1196 Next 0.1219 All 0.9722 :INFO : Bounds 0.468D-01 0.200D+00 0.820D+00 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 0.971 PRED 0.120 NEXT 0.122 :INFO : DMIXM and Projections 0.468D-01 0.122D+00 :DIRP : |BROYD|= 0.662D-04 |PRATT|= 0.174D-03 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.711D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.676 0.000 0.000 154.676 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.610 0.000 0.000 121.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.676 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.676000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.610000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55293E+00 :EFG001: EFG = 0.89590 *10**21 V / m**2 V20 TOT/SRF= 0.77587 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44795 0.00000 0.00000 -0.44795 0.00000 0.00000 0.00000 -0.44795 0.00000 0.00000 -0.44795 0.00000 0.00000 0.00000 0.89590 0.00000 0.00000 0.89590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91180 *10**21 V / m**2 V20 TOT/SRF= -1.65567 -0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95590 0.00000 0.00000 0.95590 0.00000 0.00000 0.00000 0.95590 0.00000 0.00000 0.95590 0.00000 0.00000 0.00000 -1.91180 0.00000 0.00000 -1.91180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07769 *10**21 V / m**2 V20 TOT/SRF= 0.93331 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53885 0.00000 0.00000 -0.53885 0.00000 0.00000 0.00000 -0.53885 0.00000 0.00000 -0.53885 0.00000 0.00000 0.00000 1.07769 0.00000 0.00000 1.07769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89445E-01 :EFG004: EFG = 3.37467 *10**21 V / m**2 V20 TOT/SRF= 2.92255 0.01164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68733 0.00000 0.00000 -1.68733 0.00000 0.00000 0.00000 -1.68733 0.00000 0.00000 -1.68733 0.00000 0.00000 0.00000 3.37467 0.00000 0.00000 3.37467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.984 0.000 0.000 739.984 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.085 0.000 0.000 885.085 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593926E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654132E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216251E-02 :DEN : DENSITY INTEGRALS = -19163.386148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28804 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04868 -0.28804 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448064 -3.3448064 -3.3407015 -3.3407015 -3.3352172 :EIG00006: -3.3343452 -1.9699604 -1.9697183 -1.9691395 -1.9691395 :EIG00011: -1.9690827 -1.9690827 -1.9689738 -1.9689539 -1.9681025 :EIG00016: -1.9680571 -1.7318561 -1.7151830 -0.7947664 -0.6967107 :EIG00021: -0.5456785 -0.5456785 -0.5191289 -0.5106140 -0.5106140 :EIG00026: -0.4260631 -0.2542582 -0.1730954 0.2467117 0.2830864 :EIG00031: 0.2856196 0.3034838 0.3034838 0.3387170 0.3387170 :EIG00036: 0.3440293 0.3948344 0.4134928 0.4134928 0.4140766 :EIG00041: 0.4140766 0.4920373 0.5303523 0.5306282 0.5575425 :EIG00046: 0.5575425 0.5727381 0.6798276 0.7548058 0.7548058 :EIG00051: 0.7580477 0.7830552 0.8340935 0.8356393 0.8365132 :EIG00056: 0.8476062 0.8476062 0.8566594 0.8566594 0.8584328 :EIG00061: 0.8619338 0.8664110 0.8664110 0.8737563 0.8822564 :EIG00066: 0.8822564 0.8996817 0.9359761 0.9628266 0.9928887 :EIG00071: 1.0101564 1.0600066 1.0796859 1.0869873 1.0869873 :EIG00076: 1.1075332 1.1075332 1.1827613 1.2506539 1.2506539 :EIG00081: 1.2673373 1.3575821 1.4378259 1.4616607 1.4616607 :EIG00086: 1.5271373 1.5308267 1.5705734 1.5768070 1.5768070 :EIG00091: 1.6784213 1.6784213 1.6931736 1.7609160 1.8689594 :EIG00096: 1.9086540 1.9086540 1.9480084 1.9673822 1.9673822 :EIG00101: 1.9685344 1.9909583 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370375 0.421693 2.00000000 :BAN00039: 39 0.378951 0.441435 2.00000000 :BAN00040: 40 0.401002 0.443272 2.00000000 :BAN00041: 41 0.413510 0.460540 2.00000000 :BAN00042: 42 0.442543 0.496478 2.00000000 :BAN00043: 43 0.452462 0.530355 2.00000000 :BAN00044: 44 0.460588 0.547942 1.98190642 :BAN00045: 45 0.496658 0.559035 1.93232565 :BAN00046: 46 0.498528 0.559035 1.90585477 :BAN00047: 47 0.516369 0.658563 0.09571017 :BAN00048: 48 0.519866 0.681922 0.08420299 :BAN00049: 49 0.595648 0.754806 0.00000000 :BAN00050: 50 0.596103 0.754806 0.00000000 :BAN00051: 51 0.744252 0.834960 0.00000000 :BAN00052: 52 0.783055 0.836162 0.00000000 :BAN00053: 53 0.821848 0.841561 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047291 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3040 0.0000 1.3137 1.2889 1.1579 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.806320 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1144 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.898220 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421454 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208740 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499053 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369446 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839157809 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241685292 Ry :2S 001: 2S -59.165115590 Ry :2PP001: 2P* -50.867423995 Ry :2P 001: 2P -49.949992807 Ry :3S 001: 3S -5.833754172 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.291 0.000 0.000 -585.291 :1S 002: 1S -860.074139107 Ry :2S 002: 2S -108.206353073 Ry :2PP002: 2P* -96.562934300 Ry :2P 002: 2P -93.875646493 Ry :3S 002: 3S -12.963156354 Ry :3PP002: 3P* -9.052112722 Ry :3P 002: 3P -8.683060589 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545832298 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.485 0.000 0.000 -763.485 :1S 004: 1S -2844.676127192 Ry :2S 004: 2S -451.660297610 Ry :2PP004: 2P* -425.874605418 Ry :2P 004: 2P -395.509252701 Ry :3S 004: 3S -95.665098623 Ry :3PP004: 3P* -84.799141782 Ry :3P 004: 3P -78.880653240 Ry :3DD004: 3D* -59.858823306 Ry :3D 004: 3D -58.592663637 Ry :4S 004: 4S -18.370958030 Ry :4PP004: 4P* -14.374147799 Ry :4P 004: 4P -13.116384160 Ry :4DD004: 4D* -6.567963921 Ry :4D 004: 4D -6.349848473 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841501 0.000000 14883.121124 14888.962625 :RTO002: 2 39.262751 0.000000 34991.568385 35030.831136 :RTO003: 3 15.200866 0.000000 304.050045 319.250910 :RTO004: 4 321.195974 0.000000 350518.806853 350840.002827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154320 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236911 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214537 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213401 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000936 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0005887 for atom 1 spin 1) 0.0002708 :BIG check (qbig,qrms,qtot) 0.196D-03 0.249D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10946 DISTAN 0.869D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.468D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.242D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9796 Expected 0.1219 Next 0.1188 All 0.9798 :INFO : Bounds 0.477D-01 0.200D+00 0.841D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 0.980 PRED 0.122 NEXT 0.119 :INFO : DMIXM and Projections 0.477D-01 0.119D+00 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.170D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.182D-02 |PRATT|= 0.710D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232948 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213405 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.693 0.000 0.000 154.693 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.600 0.000 0.000 121.600 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.693 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.600 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.600000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55291E+00 :EFG001: EFG = 0.88966 *10**21 V / m**2 V20 TOT/SRF= 0.77047 -0.03400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44483 0.00000 0.00000 -0.44483 0.00000 0.00000 0.00000 -0.44483 0.00000 0.00000 -0.44483 0.00000 0.00000 0.00000 0.88966 0.00000 0.00000 0.88966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91360 *10**21 V / m**2 V20 TOT/SRF= -1.65722 -0.02188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95680 0.00000 0.00000 0.95680 0.00000 0.00000 0.00000 0.95680 0.00000 0.00000 0.95680 0.00000 0.00000 0.00000 -1.91360 0.00000 0.00000 -1.91360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07795 *10**21 V / m**2 V20 TOT/SRF= 0.93353 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53897 0.00000 0.00000 -0.53897 0.00000 0.00000 0.00000 -0.53897 0.00000 0.00000 -0.53897 0.00000 0.00000 0.00000 1.07795 0.00000 0.00000 1.07795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89450E-01 :EFG004: EFG = 3.37661 *10**21 V / m**2 V20 TOT/SRF= 2.92423 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68831 0.00000 0.00000 -1.68831 0.00000 0.00000 0.00000 -1.68831 0.00000 0.00000 -1.68831 0.00000 0.00000 0.00000 3.37661 0.00000 0.00000 3.37661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.952 0.000 0.000 739.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.094 0.000 0.000 885.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592719E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654072E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654072E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216220E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216220E-02 :DEN : DENSITY INTEGRALS = -19163.386739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19767 -0.83430 v5,v5c,v5x -1.04872 -0.28808 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448311 -3.3448311 -3.3407263 -3.3407263 -3.3352046 :EIG00006: -3.3343326 -1.9699505 -1.9697084 -1.9691304 -1.9691304 :EIG00011: -1.9690735 -1.9690735 -1.9689640 -1.9689441 -1.9680934 :EIG00016: -1.9680480 -1.7318510 -1.7151780 -0.7947604 -0.6967033 :EIG00021: -0.5456721 -0.5456721 -0.5191260 -0.5106077 -0.5106077 :EIG00026: -0.4260595 -0.2542639 -0.1730960 0.2467123 0.2830820 :EIG00031: 0.2856274 0.3034902 0.3034902 0.3387139 0.3387139 :EIG00036: 0.3440161 0.3948050 0.4134984 0.4134984 0.4140715 :EIG00041: 0.4140715 0.4920444 0.5303227 0.5306346 0.5575353 :EIG00046: 0.5575353 0.5727090 0.6798269 0.7548072 0.7548072 :EIG00051: 0.7580543 0.7830625 0.8340992 0.8356245 0.8365120 :EIG00056: 0.8476124 0.8476124 0.8566638 0.8566638 0.8584384 :EIG00061: 0.8619358 0.8664150 0.8664150 0.8737606 0.8822627 :EIG00066: 0.8822627 0.8996888 0.9359802 0.9628312 0.9928957 :EIG00071: 1.0101637 1.0600057 1.0796898 1.0869840 1.0869840 :EIG00076: 1.1075350 1.1075350 1.1827652 1.2506549 1.2506549 :EIG00081: 1.2673437 1.3575778 1.4378249 1.4616592 1.4616592 :EIG00086: 1.5271292 1.5308300 1.5705708 1.5768013 1.5768013 :EIG00091: 1.6784251 1.6784251 1.6931620 1.7609189 1.8689596 :EIG00096: 1.9086521 1.9086521 1.9480149 1.9673832 1.9673832 :EIG00101: 1.9685346 1.9909561 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370368 0.421698 2.00000000 :BAN00039: 39 0.378942 0.441430 2.00000000 :BAN00040: 40 0.401007 0.443263 2.00000000 :BAN00041: 41 0.413516 0.460520 2.00000000 :BAN00042: 42 0.442532 0.496485 2.00000000 :BAN00043: 43 0.452459 0.530325 2.00000000 :BAN00044: 44 0.460585 0.547948 1.98188019 :BAN00045: 45 0.496636 0.559028 1.93233523 :BAN00046: 46 0.498517 0.559028 1.90582281 :BAN00047: 47 0.516351 0.658561 0.09573068 :BAN00048: 48 0.519855 0.681919 0.08423109 :BAN00049: 49 0.595633 0.754807 0.00000000 :BAN00050: 50 0.596088 0.754807 0.00000000 :BAN00051: 51 0.744254 0.834965 0.00000000 :BAN00052: 52 0.783062 0.836168 0.00000000 :BAN00053: 53 0.821854 0.841567 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3040 0.0000 1.3137 1.2890 1.1580 2.4390 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.817469 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5872 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.897854 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208713 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499045 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369919 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839154212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241704299 Ry :2S 001: 2S -59.165127242 Ry :2PP001: 2P* -50.867436510 Ry :2P 001: 2P -49.950005245 Ry :3S 001: 3S -5.833766022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.193 0.000 0.000 -585.193 :1S 002: 1S -860.074123919 Ry :2S 002: 2S -108.206339883 Ry :2PP002: 2P* -96.562920801 Ry :2P 002: 2P -93.875633035 Ry :3S 002: 3S -12.963146375 Ry :3PP002: 3P* -9.052102808 Ry :3P 002: 3P -8.683050746 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545824204 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.504 0.000 0.000 -763.504 :1S 004: 1S -2844.676124002 Ry :2S 004: 2S -451.660293888 Ry :2PP004: 2P* -425.874601816 Ry :2P 004: 2P -395.509249056 Ry :3S 004: 3S -95.665093864 Ry :3PP004: 3P* -84.799137069 Ry :3P 004: 3P -78.880648483 Ry :3DD004: 3D* -59.858818681 Ry :3D 004: 3D -58.592658995 Ry :4S 004: 4S -18.370952846 Ry :4PP004: 4P* -14.374142629 Ry :4P 004: 4P -13.116378998 Ry :4DD004: 4D* -6.567958797 Ry :4D 004: 4D -6.349843352 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841621 0.000000 14883.122440 14888.964061 :RTO002: 2 39.262663 0.000000 34991.568983 35030.831646 :RTO003: 3 15.200861 0.000000 304.050041 319.250902 :RTO004: 4 321.195940 0.000000 350518.808294 350840.004233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214455 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213405 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000868 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0005192 for atom 1 spin 1) 0.0002380 :BIG check (qbig,qrms,qtot) 0.173D-03 0.218D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10940 DISTAN 0.745D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.402D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.232D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.8591 Expected 0.1188 Next 0.1342 All 0.8605 :INFO : Bounds 0.555D-01 0.200D+00 0.745D+00 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.689 RED 0.859 PRED 0.119 NEXT 0.134 :INFO : DMIXM and Projections 0.555D-01 0.134D+00 :DIRP : |BROYD|= 0.334D-03 |PRATT|= 0.166D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.709D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213416 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448821 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.759 0.000 0.000 154.759 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.590 0.000 0.000 121.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.759 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.759000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.590000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.88458 *10**21 V / m**2 V20 TOT/SRF= 0.76607 -0.03407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44229 0.00000 0.00000 -0.44229 0.00000 0.00000 0.00000 -0.44229 0.00000 0.00000 -0.44229 0.00000 0.00000 0.00000 0.88458 0.00000 0.00000 0.88458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91518 *10**21 V / m**2 V20 TOT/SRF= -1.65859 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95759 0.00000 0.00000 0.95759 0.00000 0.00000 0.00000 0.95759 0.00000 0.00000 0.95759 0.00000 0.00000 0.00000 -1.91518 0.00000 0.00000 -1.91518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07814 *10**21 V / m**2 V20 TOT/SRF= 0.93370 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53907 0.00000 0.00000 -0.53907 0.00000 0.00000 0.00000 -0.53907 0.00000 0.00000 -0.53907 0.00000 0.00000 0.00000 1.07814 0.00000 0.00000 1.07814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89454E-01 :EFG004: EFG = 3.37812 *10**21 V / m**2 V20 TOT/SRF= 2.92554 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68906 0.00000 0.00000 -1.68906 0.00000 0.00000 0.00000 -1.68906 0.00000 0.00000 -1.68906 0.00000 0.00000 0.00000 3.37812 0.00000 0.00000 3.37812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.954 0.000 0.000 739.954 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.087 0.000 0.000 885.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985534E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985534E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591718E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :DEN : DENSITY INTEGRALS = -19163.387213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28811 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04875 -0.28811 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448521 -3.3448521 -3.3407472 -3.3407472 -3.3351951 :EIG00006: -3.3343231 -1.9699417 -1.9696995 -1.9691221 -1.9691221 :EIG00011: -1.9690652 -1.9690652 -1.9689553 -1.9689354 -1.9680851 :EIG00016: -1.9680397 -1.7318469 -1.7151741 -0.7947547 -0.6966961 :EIG00021: -0.5456668 -0.5456668 -0.5191237 -0.5106025 -0.5106025 :EIG00026: -0.4260563 -0.2542688 -0.1730966 0.2467133 0.2830782 :EIG00031: 0.2856347 0.3034962 0.3034962 0.3387111 0.3387111 :EIG00036: 0.3440053 0.3947802 0.4135038 0.4135038 0.4140670 :EIG00041: 0.4140670 0.4920493 0.5302977 0.5306393 0.5575289 :EIG00046: 0.5575289 0.5726845 0.6798264 0.7548082 0.7548082 :EIG00051: 0.7580594 0.7830681 0.8341038 0.8356120 0.8365110 :EIG00056: 0.8476172 0.8476172 0.8566671 0.8566671 0.8584427 :EIG00061: 0.8619372 0.8664180 0.8664180 0.8737638 0.8822675 :EIG00066: 0.8822675 0.8996946 0.9359833 0.9628350 0.9929013 :EIG00071: 1.0101698 1.0600047 1.0796933 1.0869813 1.0869813 :EIG00076: 1.1075364 1.1075364 1.1827686 1.2506558 1.2506558 :EIG00081: 1.2673489 1.3575741 1.4378242 1.4616578 1.4616578 :EIG00086: 1.5271223 1.5308328 1.5705684 1.5767965 1.5767965 :EIG00091: 1.6784286 1.6784286 1.6931522 1.7609210 1.8689596 :EIG00096: 1.9086503 1.9086503 1.9480202 1.9673842 1.9673842 :EIG00101: 1.9685347 1.9909544 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370362 0.421696 2.00000000 :BAN00039: 39 0.378933 0.441425 2.00000000 :BAN00040: 40 0.401012 0.443255 2.00000000 :BAN00041: 41 0.413521 0.460503 2.00000000 :BAN00042: 42 0.442521 0.496489 2.00000000 :BAN00043: 43 0.452457 0.530300 2.00000000 :BAN00044: 44 0.460583 0.547953 1.98185871 :BAN00045: 45 0.496617 0.559021 1.93234355 :BAN00046: 46 0.498507 0.559021 1.90579642 :BAN00047: 47 0.516335 0.658559 0.09574751 :BAN00048: 48 0.519845 0.681917 0.08425381 :BAN00049: 49 0.595620 0.754808 0.00000000 :BAN00050: 50 0.596076 0.754808 0.00000000 :BAN00051: 51 0.744256 0.834969 0.00000000 :BAN00052: 52 0.783068 0.836173 0.00000000 :BAN00053: 53 0.821858 0.841571 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1998 0.0260 2.1174 4.3040 0.0000 1.3136 1.2892 1.1581 2.4389 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3962 6.1279 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.826551 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5872 0.3956 0.0571 0.4685 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.897515 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421436 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208698 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499040 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370305 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839141590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241720096 Ry :2S 001: 2S -59.165137187 Ry :2PP001: 2P* -50.867447140 Ry :2P 001: 2P -49.950015813 Ry :3S 001: 3S -5.833776441 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.130 0.000 0.000 -585.130 :1S 002: 1S -860.074109696 Ry :2S 002: 2S -108.206327549 Ry :2PP002: 2P* -96.562908166 Ry :2P 002: 2P -93.875620438 Ry :3S 002: 3S -12.963137365 Ry :3PP002: 3P* -9.052093858 Ry :3P 002: 3P -8.683041868 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545815445 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.509 0.000 0.000 -763.509 :1S 004: 1S -2844.676122373 Ry :2S 004: 2S -451.660291769 Ry :2PP004: 2P* -425.874599807 Ry :2P 004: 2P -395.509247007 Ry :3S 004: 3S -95.665090766 Ry :3PP004: 3P* -84.799134017 Ry :3P 004: 3P -78.880645387 Ry :3DD004: 3D* -59.858815712 Ry :3D 004: 3D -58.592656009 Ry :4S 004: 4S -18.370949142 Ry :4PP004: 4P* -14.374138924 Ry :4P 004: 4P -13.116375282 Ry :4DD004: 4D* -6.567955075 Ry :4D 004: 4D -6.349839627 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841723 0.000000 14883.123636 14888.965359 :RTO002: 2 39.262583 0.000000 34991.569484 35030.832066 :RTO003: 3 15.200852 0.000000 304.050038 319.250889 :RTO004: 4 321.195942 0.000000 350518.809455 350840.005397 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466223 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236200 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214358 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213416 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000775 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0004592 for atom 1 spin 1) 0.0002091 :BIG check (qbig,qrms,qtot) 0.153D-03 0.192D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10935 DISTAN 0.645D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.350D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.222D+01 :INFO : Block 5 0.261D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.8680 Expected 0.1342 Next 0.1502 All 0.8693 :INFO : Bounds 0.638D-01 0.200D+00 0.666D+00 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 0.868 PRED 0.134 NEXT 0.150 :INFO : DMIXM and Projections 0.638D-01 0.150D+00 :DIRP : |BROYD|= 0.228D-02 |PRATT|= 0.176D-03 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.919D-02 |PRATT|= 0.712D-03 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.824 0.000 0.000 154.824 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.578 0.000 0.000 121.578 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.824 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.578 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.578000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84711 *10**21 V / m**2 V20 TOT/SRF= 0.73362 -0.03454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42356 0.00000 0.00000 -0.42356 0.00000 0.00000 0.00000 -0.42356 0.00000 0.00000 -0.42356 0.00000 0.00000 0.00000 0.84711 0.00000 0.00000 0.84711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92823 *10**21 V / m**2 V20 TOT/SRF= -1.66990 -0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96412 0.00000 0.00000 0.96412 0.00000 0.00000 0.00000 0.96412 0.00000 0.00000 0.96412 0.00000 0.00000 0.00000 -1.92823 0.00000 0.00000 -1.92823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07939 *10**21 V / m**2 V20 TOT/SRF= 0.93478 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 1.07939 0.00000 0.00000 1.07939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.38691 *10**21 V / m**2 V20 TOT/SRF= 2.93315 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69346 0.00000 0.00000 -1.69346 0.00000 0.00000 0.00000 -1.69346 0.00000 0.00000 -1.69346 0.00000 0.00000 0.00000 3.38691 0.00000 0.00000 3.38691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.129 0.000 0.000 740.129 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.804 0.000 0.000 884.804 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585015E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216066E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216066E-02 :DEN : DENSITY INTEGRALS = -19163.390649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04897 -0.28835 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63478 v5,v5c,v5x 0.33438 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449978 -3.3449978 -3.3408928 -3.3408928 -3.3351195 :EIG00006: -3.3342473 -1.9699009 -1.9696588 -1.9690846 -1.9690846 :EIG00011: -1.9690277 -1.9690277 -1.9689149 -1.9688950 -1.9680477 :EIG00016: -1.9680023 -1.7318135 -1.7151415 -0.7947102 -0.6966406 :EIG00021: -0.5456257 -0.5456257 -0.5191027 -0.5105621 -0.5105621 :EIG00026: -0.4260296 -0.2543088 -0.1731088 0.2467218 0.2830496 :EIG00031: 0.2856900 0.3035425 0.3035425 0.3386908 0.3386908 :EIG00036: 0.3439291 0.3946061 0.4135460 0.4135460 0.4140324 :EIG00041: 0.4140324 0.4920863 0.5301222 0.5306734 0.5574860 :EIG00046: 0.5574860 0.5725123 0.6798220 0.7548134 0.7548134 :EIG00051: 0.7580963 0.7831095 0.8341420 0.8355229 0.8365027 :EIG00056: 0.8476562 0.8476562 0.8566955 0.8566955 0.8584780 :EIG00061: 0.8619515 0.8664448 0.8664448 0.8737924 0.8823069 :EIG00066: 0.8823069 0.8997380 0.9360090 0.9628647 0.9929423 :EIG00071: 1.0102156 1.0599985 1.0797182 1.0869623 1.0869623 :EIG00076: 1.1075481 1.1075481 1.1827937 1.2506618 1.2506618 :EIG00081: 1.2673866 1.3575474 1.4378154 1.4616479 1.4616479 :EIG00086: 1.5270714 1.5308541 1.5705479 1.5767639 1.5767639 :EIG00091: 1.6784532 1.6784532 1.6930826 1.7609338 1.8689605 :EIG00096: 1.9086379 1.9086379 1.9480564 1.9673898 1.9673898 :EIG00101: 1.9685359 1.9909449 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370323 0.421612 2.00000000 :BAN00039: 39 0.378871 0.441394 2.00000000 :BAN00040: 40 0.401052 0.443201 2.00000000 :BAN00041: 41 0.413564 0.460385 2.00000000 :BAN00042: 42 0.442452 0.496526 2.00000000 :BAN00043: 43 0.452440 0.530125 2.00000000 :BAN00044: 44 0.460563 0.547984 1.98170773 :BAN00045: 45 0.496489 0.558979 1.93239554 :BAN00046: 46 0.498440 0.558979 1.90560011 :BAN00047: 47 0.516223 0.658543 0.09586734 :BAN00048: 48 0.519779 0.681903 0.08441906 :BAN00049: 49 0.595532 0.754813 0.00000000 :BAN00050: 50 0.595989 0.754813 0.00000000 :BAN00051: 51 0.744264 0.835001 0.00000000 :BAN00052: 52 0.783109 0.836212 0.00000000 :BAN00053: 53 0.821892 0.841608 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3132 1.2900 1.1586 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3961 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.892883 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5870 0.3956 0.0571 0.4684 0.0099 0.4791 :VZZ002: EFG INSIDE SPHERE 2 = -1.895307 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208660 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498998 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372728 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839323907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.731549072 = 26.2102475477 sum_i Sigma_oo(i)*n(i)/2= 82.1097943689 *n/2= 82.1370898083 :EORB -0.647602600284 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241794183 Ry :2S 001: 2S -59.165185105 Ry :2PP001: 2P* -50.867497806 Ry :2P 001: 2P -49.950066233 Ry :3S 001: 3S -5.833845250 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.787 0.000 0.000 -584.787 :1S 002: 1S -860.074042407 Ry :2S 002: 2S -108.206269911 Ry :2PP002: 2P* -96.562849024 Ry :2P 002: 2P -93.875561486 Ry :3S 002: 3S -12.963095798 Ry :3PP002: 3P* -9.052052612 Ry :3P 002: 3P -8.683000983 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545749176 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.350 0.000 0.000 -763.350 :1S 004: 1S -2844.676099936 Ry :2S 004: 2S -451.660266597 Ry :2PP004: 2P* -425.874575260 Ry :2P 004: 2P -395.509222236 Ry :3S 004: 3S -95.665060120 Ry :3PP004: 3P* -84.799103621 Ry :3P 004: 3P -78.880614754 Ry :3DD004: 3D* -59.858785779 Ry :3D 004: 3D -58.592625983 Ry :4S 004: 4S -18.370916003 Ry :4PP004: 4P* -14.374105836 Ry :4P 004: 4P -13.116342213 Ry :4DD004: 4D* -6.567922147 Ry :4D 004: 4D -6.349806709 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842422 0.000000 14883.132057 14888.974479 :RTO002: 2 39.262273 0.000000 34991.573365 35030.835638 :RTO003: 3 15.200789 0.000000 304.050009 319.250798 :RTO004: 4 321.195839 0.000000 350518.817458 350840.013297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213629 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000236 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0001052 for atom 1 spin 1) 0.0000355 :BIG check (qbig,qrms,qtot) 0.351D-04 0.383D-04 0.355D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.639D-04 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.500D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.216D+01 :INFO : Block 5 0.279D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.1229 Expected 0.1502 Next 0.7047 All 0.1405 :INFO : Bounds 0.128D+00 0.200D+00 0.142D+00 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 3.993 RED 0.123 PRED 0.150 NEXT 0.705 :INFO : DMIXM and Projections 0.128D+00 0.705D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.355D-04 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.530D-03 |PRATT|= 0.200D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234147 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.342 0.000 0.000 155.342 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.454 0.000 0.000 121.454 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.342 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.454 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.342000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.454000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84443 *10**21 V / m**2 V20 TOT/SRF= 0.73130 -0.03456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42222 0.00000 0.00000 -0.42222 0.00000 0.00000 0.00000 -0.42222 0.00000 0.00000 -0.42222 0.00000 0.00000 0.00000 0.84443 0.00000 0.00000 0.84443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92927 *10**21 V / m**2 V20 TOT/SRF= -1.67079 -0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96463 0.00000 0.00000 0.96463 0.00000 0.00000 0.00000 0.96463 0.00000 0.00000 0.96463 0.00000 0.00000 0.00000 -1.92927 0.00000 0.00000 -1.92927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07926 *10**21 V / m**2 V20 TOT/SRF= 0.93467 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 1.07926 0.00000 0.00000 1.07926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89494E-01 :EFG004: EFG = 3.38625 *10**21 V / m**2 V20 TOT/SRF= 2.93258 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69313 0.00000 0.00000 -1.69313 0.00000 0.00000 0.00000 -1.69313 0.00000 0.00000 -1.69313 0.00000 0.00000 0.00000 3.38625 0.00000 0.00000 3.38625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.481 0.000 0.000 740.481 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.649 0.000 0.000 884.649 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584757E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584757E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216085E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216085E-02 :DEN : DENSITY INTEGRALS = -19163.391358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04899 -0.28837 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450017 -3.3450017 -3.3408966 -3.3408966 -3.3351122 :EIG00006: -3.3342400 -1.9699095 -1.9696674 -1.9690927 -1.9690927 :EIG00011: -1.9690358 -1.9690358 -1.9689235 -1.9689036 -1.9680556 :EIG00016: -1.9680102 -1.7318072 -1.7151353 -0.7947010 -0.6966298 :EIG00021: -0.5456192 -0.5456192 -0.5190969 -0.5105560 -0.5105560 :EIG00026: -0.4260234 -0.2543160 -0.1731149 0.2467261 0.2830463 :EIG00031: 0.2856994 0.3035513 0.3035513 0.3386883 0.3386883 :EIG00036: 0.3439259 0.3945975 0.4135549 0.4135549 0.4140273 :EIG00041: 0.4140273 0.4920870 0.5301144 0.5306748 0.5574839 :EIG00046: 0.5574839 0.5725057 0.6798225 0.7548129 0.7548129 :EIG00051: 0.7580990 0.7831129 0.8341494 0.8355177 0.8365012 :EIG00056: 0.8476626 0.8476626 0.8567014 0.8567014 0.8584839 :EIG00061: 0.8619557 0.8664508 0.8664508 0.8737988 0.8823134 :EIG00066: 0.8823134 0.8997437 0.9360134 0.9628697 0.9929454 :EIG00071: 1.0102219 1.0599972 1.0797220 1.0869617 1.0869617 :EIG00076: 1.1075503 1.1075503 1.1827976 1.2506628 1.2506628 :EIG00081: 1.2673892 1.3575457 1.4378137 1.4616476 1.4616476 :EIG00086: 1.5270664 1.5308575 1.5705426 1.5767619 1.5767619 :EIG00091: 1.6784569 1.6784569 1.6930759 1.7609329 1.8689596 :EIG00096: 1.9086360 1.9086360 1.9480584 1.9673903 1.9673903 :EIG00101: 1.9685366 1.9909477 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370321 0.421612 2.00000000 :BAN00039: 39 0.378865 0.441392 2.00000000 :BAN00040: 40 0.401060 0.443198 2.00000000 :BAN00041: 41 0.413573 0.460380 2.00000000 :BAN00042: 42 0.442448 0.496527 2.00000000 :BAN00043: 43 0.452439 0.530117 2.00000000 :BAN00044: 44 0.460562 0.547986 1.98170070 :BAN00045: 45 0.496483 0.558976 1.93239663 :BAN00046: 46 0.498438 0.558976 1.90558995 :BAN00047: 47 0.516217 0.658542 0.09587424 :BAN00048: 48 0.519776 0.681902 0.08442937 :BAN00049: 49 0.595529 0.754813 0.00000000 :BAN00050: 50 0.595985 0.754813 0.00000000 :BAN00051: 51 0.744264 0.835008 0.00000000 :BAN00052: 52 0.783113 0.836219 0.00000000 :BAN00053: 53 0.821896 0.841614 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3095 1.2927 1.1588 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1289 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.053273 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893562 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208965 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498990 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373166 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839400169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241766621 Ry :2S 001: 2S -59.165166310 Ry :2PP001: 2P* -50.867477686 Ry :2P 001: 2P -49.950046232 Ry :3S 001: 3S -5.833844580 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.987 0.000 0.000 -584.987 :1S 002: 1S -860.074054875 Ry :2S 002: 2S -108.206281389 Ry :2PP002: 2P* -96.562860695 Ry :2P 002: 2P -93.875573129 Ry :3S 002: 3S -12.963104302 Ry :3PP002: 3P* -9.052061077 Ry :3P 002: 3P -8.683009387 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736283 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.234 0.000 0.000 -763.234 :1S 004: 1S -2844.676092011 Ry :2S 004: 2S -451.660259039 Ry :2PP004: 2P* -425.874567629 Ry :2P 004: 2P -395.509214631 Ry :3S 004: 3S -95.665053153 Ry :3PP004: 3P* -84.799096625 Ry :3P 004: 3P -78.880607787 Ry :3DD004: 3D* -59.858778737 Ry :3D 004: 3D -58.592618950 Ry :4S 004: 4S -18.370909457 Ry :4PP004: 4P* -14.374099295 Ry :4P 004: 4P -13.116335682 Ry :4DD004: 4D* -6.567915636 Ry :4D 004: 4D -6.349800202 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841966 0.000000 14883.132657 14888.974623 :RTO002: 2 39.262080 0.000000 34991.573715 35030.835794 :RTO003: 3 15.200766 0.000000 304.050005 319.250771 :RTO004: 4 321.196658 0.000000 350518.817070 350840.013728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213001 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234147 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000441 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0004499 for atom 1 spin 1) 0.0001675 :BIG check (qbig,qrms,qtot) 0.150D-03 0.170D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10897 DISTAN 0.691D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.215D+01 :INFO : Block 5 0.316D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 9.4869 Expected 0.7047 Next 0.1016 All 8.0526 :INFO : Bounds 0.638D-01 0.200D+00 0.984D+00 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 9.487 PRED 0.705 NEXT 0.102 :INFO : DMIXM and Projections 0.638D-01 0.102D+00 :DIRP : |BROYD|= 0.387D-03 |PRATT|= 0.192D-03 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.807D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.494 0.000 0.000 155.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.415 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.415000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.85154 *10**21 V / m**2 V20 TOT/SRF= 0.73745 -0.03448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42577 0.00000 0.00000 -0.42577 0.00000 0.00000 0.00000 -0.42577 0.00000 0.00000 -0.42577 0.00000 0.00000 0.00000 0.85154 0.00000 0.00000 0.85154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92443 *10**21 V / m**2 V20 TOT/SRF= -1.66661 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96222 0.00000 0.00000 0.96222 0.00000 0.00000 0.00000 0.96222 0.00000 0.00000 0.96222 0.00000 0.00000 0.00000 -1.92443 0.00000 0.00000 -1.92443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07921 *10**21 V / m**2 V20 TOT/SRF= 0.93462 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 -0.53960 0.00000 0.00000 -0.53960 0.00000 0.00000 0.00000 1.07921 0.00000 0.00000 1.07921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89488E-01 :EFG004: EFG = 3.38532 *10**21 V / m**2 V20 TOT/SRF= 2.93178 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69266 0.00000 0.00000 -1.69266 0.00000 0.00000 0.00000 -1.69266 0.00000 0.00000 -1.69266 0.00000 0.00000 0.00000 3.38532 0.00000 0.00000 3.38532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.418 0.000 0.000 740.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.726 0.000 0.000 884.726 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653746E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :DEN : DENSITY INTEGRALS = -19163.391039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28832 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449742 -3.3449742 -3.3408691 -3.3408691 -3.3351291 :EIG00006: -3.3342570 -1.9699067 -1.9696646 -1.9690903 -1.9690903 :EIG00011: -1.9690334 -1.9690334 -1.9689207 -1.9689008 -1.9680535 :EIG00016: -1.9680081 -1.7318141 -1.7151422 -0.7947080 -0.6966378 :EIG00021: -0.5456268 -0.5456268 -0.5191021 -0.5105635 -0.5105635 :EIG00026: -0.4260285 -0.2543069 -0.1731093 0.2467259 0.2830519 :EIG00031: 0.2856913 0.3035443 0.3035443 0.3386924 0.3386924 :EIG00036: 0.3439403 0.3946290 0.4135486 0.4135486 0.4140345 :EIG00041: 0.4140345 0.4920792 0.5301476 0.5306684 0.5574905 :EIG00046: 0.5574905 0.5725376 0.6798245 0.7548135 0.7548135 :EIG00051: 0.7580929 0.7831057 0.8341410 0.8355346 0.8365029 :EIG00056: 0.8476543 0.8476543 0.8566946 0.8566946 0.8584762 :EIG00061: 0.8619514 0.8664440 0.8664440 0.8737921 0.8823049 :EIG00066: 0.8823049 0.8997364 0.9360074 0.9628645 0.9929379 :EIG00071: 1.0102139 1.0599983 1.0797183 1.0869653 1.0869653 :EIG00076: 1.1075482 1.1075482 1.1827932 1.2506627 1.2506627 :EIG00081: 1.2673832 1.3575509 1.4378167 1.4616498 1.4616498 :EIG00086: 1.5270761 1.5308535 1.5705471 1.5767668 1.5767668 :EIG00091: 1.6784536 1.6784536 1.6930873 1.7609318 1.8689591 :EIG00096: 1.9086378 1.9086378 1.9480533 1.9673904 1.9673904 :EIG00101: 1.9685369 1.9909494 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370329 0.421621 2.00000000 :BAN00039: 39 0.378877 0.441397 2.00000000 :BAN00040: 40 0.401055 0.443206 2.00000000 :BAN00041: 41 0.413567 0.460401 2.00000000 :BAN00042: 42 0.442459 0.496519 2.00000000 :BAN00043: 43 0.452444 0.530150 2.00000000 :BAN00044: 44 0.460567 0.547980 1.98172909 :BAN00045: 45 0.496507 0.558983 1.93239267 :BAN00046: 46 0.498449 0.558983 1.90563149 :BAN00047: 47 0.516238 0.658546 0.09585082 :BAN00048: 48 0.519788 0.681906 0.08439592 :BAN00049: 49 0.595545 0.754814 0.00000000 :BAN00050: 50 0.596001 0.754814 0.00000000 :BAN00051: 51 0.744264 0.835000 0.00000000 :BAN00052: 52 0.783106 0.836210 0.00000000 :BAN00053: 53 0.821890 0.841607 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3096 1.2926 1.1588 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.039776 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893989 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208946 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499002 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372925 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839150404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241754461 Ry :2S 001: 2S -59.165157833 Ry :2PP001: 2P* -50.867468792 Ry :2P 001: 2P -49.950037378 Ry :3S 001: 3S -5.833832342 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.026 0.000 0.000 -585.026 :1S 002: 1S -860.074055058 Ry :2S 002: 2S -108.206280577 Ry :2PP002: 2P* -96.562860053 Ry :2P 002: 2P -93.875572469 Ry :3S 002: 3S -12.963101904 Ry :3PP002: 3P* -9.052058678 Ry :3P 002: 3P -8.683006965 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545743963 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.273 0.000 0.000 -763.273 :1S 004: 1S -2844.676101035 Ry :2S 004: 2S -451.660268045 Ry :2PP004: 2P* -425.874576622 Ry :2P 004: 2P -395.509223629 Ry :3S 004: 3S -95.665062296 Ry :3PP004: 3P* -84.799105766 Ry :3P 004: 3P -78.880616924 Ry :3DD004: 3D* -59.858787864 Ry :3D 004: 3D -58.592628079 Ry :4S 004: 4S -18.370918050 Ry :4PP004: 4P* -14.374107842 Ry :4P 004: 4P -13.116344173 Ry :4DD004: 4D* -6.567923986 Ry :4D 004: 4D -6.349808531 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841870 0.000000 14883.129706 14888.971577 :RTO002: 2 39.262014 0.000000 34991.572603 35030.834617 :RTO003: 3 15.200767 0.000000 304.050011 319.250778 :RTO004: 4 321.196789 0.000000 350518.816397 350840.013186 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213074 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001402 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000394 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0004143 for atom 1 spin 1) 0.0001506 :BIG check (qbig,qrms,qtot) 0.138D-03 0.155D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10904 DISTAN 0.612D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.333D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.8724 Expected 0.1016 Next 0.0682 All 0.8603 :INFO : Bounds 0.742D-01 0.200D+00 0.147D+01 0.742D-01 :DIRM : MEMORY 8/8 RESCALE 4.005 RED 0.872 PRED 0.102 NEXT 0.068 :INFO : DMIXM and Projections 0.742D-01 0.682D-01 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.198D-03 ANGLE= 119.5 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.807D-03 ANGLE= 140.3 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231565 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964891 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.392 0.000 0.000 155.392 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.453 0.000 0.000 121.453 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.392 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.453 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.453000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.84223 *10**21 V / m**2 V20 TOT/SRF= 0.72939 -0.03457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42112 0.00000 0.00000 -0.42112 0.00000 0.00000 0.00000 -0.42112 0.00000 0.00000 -0.42112 0.00000 0.00000 0.00000 0.84223 0.00000 0.00000 0.84223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93205 *10**21 V / m**2 V20 TOT/SRF= -1.67320 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96602 0.00000 0.00000 0.96602 0.00000 0.00000 0.00000 0.96602 0.00000 0.00000 0.96602 0.00000 0.00000 0.00000 -1.93205 0.00000 0.00000 -1.93205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07908 *10**21 V / m**2 V20 TOT/SRF= 0.93451 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53954 0.00000 0.00000 -0.53954 0.00000 0.00000 0.00000 -0.53954 0.00000 0.00000 -0.53954 0.00000 0.00000 0.00000 1.07908 0.00000 0.00000 1.07908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38582 *10**21 V / m**2 V20 TOT/SRF= 2.93221 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69291 0.00000 0.00000 -1.69291 0.00000 0.00000 0.00000 -1.69291 0.00000 0.00000 -1.69291 0.00000 0.00000 0.00000 3.38582 0.00000 0.00000 3.38582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.597 0.000 0.000 740.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.617 0.000 0.000 884.617 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653610E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216089E-02 :DEN : DENSITY INTEGRALS = -19163.391024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04900 -0.28838 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450119 -3.3450119 -3.3409069 -3.3409069 -3.3351081 :EIG00006: -3.3342359 -1.9699200 -1.9696778 -1.9691023 -1.9691023 :EIG00011: -1.9690454 -1.9690454 -1.9689340 -1.9689141 -1.9680648 :EIG00016: -1.9680193 -1.7318041 -1.7151323 -0.7946990 -0.6966281 :EIG00021: -0.5456166 -0.5456166 -0.5190938 -0.5105534 -0.5105534 :EIG00026: -0.4260211 -0.2543204 -0.1731198 0.2467253 0.2830438 :EIG00031: 0.2857009 0.3035529 0.3035529 0.3386858 0.3386858 :EIG00036: 0.3439211 0.3945879 0.4135561 0.4135561 0.4140236 :EIG00041: 0.4140236 0.4920877 0.5301026 0.5306750 0.5574814 :EIG00046: 0.5574814 0.5724949 0.6798210 0.7548105 0.7548105 :EIG00051: 0.7580999 0.7831148 0.8341533 0.8355115 0.8365004 :EIG00056: 0.8476661 0.8476661 0.8567049 0.8567049 0.8584874 :EIG00061: 0.8619587 0.8664547 0.8664547 0.8738024 0.8823170 :EIG00066: 0.8823170 0.8997454 0.9360161 0.9628714 0.9929474 :EIG00071: 1.0102241 1.0599964 1.0797226 1.0869606 1.0869606 :EIG00076: 1.1075511 1.1075511 1.1827988 1.2506620 1.2506620 :EIG00081: 1.2673900 1.3575438 1.4378115 1.4616465 1.4616465 :EIG00086: 1.5270629 1.5308589 1.5705404 1.5767610 1.5767610 :EIG00091: 1.6784569 1.6784569 1.6930731 1.7609318 1.8689598 :EIG00096: 1.9086357 1.9086357 1.9480585 1.9673893 1.9673893 :EIG00101: 1.9685362 1.9909476 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370317 0.421613 2.00000000 :BAN00039: 39 0.378860 0.441390 2.00000000 :BAN00040: 40 0.401061 0.443196 2.00000000 :BAN00041: 41 0.413574 0.460373 2.00000000 :BAN00042: 42 0.442445 0.496528 2.00000000 :BAN00043: 43 0.452436 0.530105 2.00000000 :BAN00044: 44 0.460560 0.547986 1.98169441 :BAN00045: 45 0.496475 0.558974 1.93239771 :BAN00046: 46 0.498433 0.558974 1.90558135 :BAN00047: 47 0.516209 0.658539 0.09588435 :BAN00048: 48 0.519772 0.681900 0.08444218 :BAN00049: 49 0.595523 0.754810 0.00000000 :BAN00050: 50 0.595979 0.754810 0.00000000 :BAN00051: 51 0.744262 0.835011 0.00000000 :BAN00052: 52 0.783115 0.836222 0.00000000 :BAN00053: 53 0.821899 0.841618 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048555 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2928 1.1589 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1289 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.057721 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893306 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209002 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498982 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373095 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839712711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241772224 Ry :2S 001: 2S -59.165172001 Ry :2PP001: 2P* -50.867483422 Ry :2P 001: 2P -49.950051961 Ry :3S 001: 3S -5.833850124 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.050 0.000 0.000 -585.050 :1S 002: 1S -860.074067387 Ry :2S 002: 2S -108.206293249 Ry :2PP002: 2P* -96.562872653 Ry :2P 002: 2P -93.875585071 Ry :3S 002: 3S -12.963114497 Ry :3PP002: 3P* -9.052071213 Ry :3P 002: 3P -8.683019474 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736306 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.223 0.000 0.000 -763.223 :1S 004: 1S -2844.676084789 Ry :2S 004: 2S -451.660252352 Ry :2PP004: 2P* -425.874560839 Ry :2P 004: 2P -395.509207878 Ry :3S 004: 3S -95.665047328 Ry :3PP004: 3P* -84.799090757 Ry :3P 004: 3P -78.880601964 Ry :3DD004: 3D* -59.858772798 Ry :3D 004: 3D -58.592613026 Ry :4S 004: 4S -18.370904679 Ry :4PP004: 4P* -14.374094558 Ry :4P 004: 4P -13.116331002 Ry :4DD004: 4D* -6.567911081 Ry :4D 004: 4D -6.349795668 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841970 0.000000 14883.134506 14888.976476 :RTO002: 2 39.262204 0.000000 34991.574276 35030.836480 :RTO003: 3 15.200771 0.000000 304.050003 319.250774 :RTO004: 4 321.196527 0.000000 350518.816305 350840.012832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232377 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213005 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231565 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964891 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0004673 for atom 1 spin 1) 0.0001708 :BIG check (qbig,qrms,qtot) 0.156D-03 0.175D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.701D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.413D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.345D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 1.1779 Expected 0.0682 Next 0.0792 All 1.2055 :INFO : Bounds 0.615D-01 0.200D+00 0.126D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 1.178 PRED 0.068 NEXT 0.079 :INFO : DMIXM and Projections 0.615D-01 0.792D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.189D-03 ANGLE= 56.1 DEGREES :DIRB : |BROYD|= 0.345D-03 |PRATT|= 0.807D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233983 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.547 0.000 0.000 155.547 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.547 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.547000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84441 *10**21 V / m**2 V20 TOT/SRF= 0.73128 -0.03454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42220 0.00000 0.00000 -0.42220 0.00000 0.00000 0.00000 -0.42220 0.00000 0.00000 -0.42220 0.00000 0.00000 0.00000 0.84441 0.00000 0.00000 0.84441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93443 *10**21 V / m**2 V20 TOT/SRF= -1.67526 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96721 0.00000 0.00000 0.96721 0.00000 0.00000 0.00000 0.96721 0.00000 0.00000 0.96721 0.00000 0.00000 0.00000 -1.93443 0.00000 0.00000 -1.93443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89490E-01 :EFG004: EFG = 3.38569 *10**21 V / m**2 V20 TOT/SRF= 2.93209 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69284 0.00000 0.00000 -1.69284 0.00000 0.00000 0.00000 -1.69284 0.00000 0.00000 -1.69284 0.00000 0.00000 0.00000 3.38569 0.00000 0.00000 3.38569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.292 0.000 0.000 740.292 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.683 0.000 0.000 884.683 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583942E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583942E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653589E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653589E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216078E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216078E-02 :DEN : DENSITY INTEGRALS = -19163.390409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04898 -0.28836 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450089 -3.3450089 -3.3409039 -3.3409039 -3.3351097 :EIG00006: -3.3342376 -1.9699194 -1.9696773 -1.9691011 -1.9691011 :EIG00011: -1.9690443 -1.9690443 -1.9689334 -1.9689135 -1.9680635 :EIG00016: -1.9680181 -1.7318089 -1.7151369 -0.7947071 -0.6966380 :EIG00021: -0.5456219 -0.5456219 -0.5190979 -0.5105584 -0.5105584 :EIG00026: -0.4260261 -0.2543159 -0.1731174 0.2467211 0.2830465 :EIG00031: 0.2856921 0.3035449 0.3035449 0.3386879 0.3386879 :EIG00036: 0.3439237 0.3945951 0.4135483 0.4135483 0.4140273 :EIG00041: 0.4140273 0.4920885 0.5301085 0.5306745 0.5574847 :EIG00046: 0.5574847 0.5725000 0.6798197 0.7548101 0.7548101 :EIG00051: 0.7580971 0.7831113 0.8341480 0.8355156 0.8365015 :EIG00056: 0.8476615 0.8476615 0.8567009 0.8567009 0.8584831 :EIG00061: 0.8619561 0.8664507 0.8664507 0.8737978 0.8823124 :EIG00066: 0.8823124 0.8997403 0.9360133 0.9628670 0.9929446 :EIG00071: 1.0102187 1.0599976 1.0797189 1.0869609 1.0869609 :EIG00076: 1.1075492 1.1075492 1.1827958 1.2506603 1.2506603 :EIG00081: 1.2673872 1.3575448 1.4378118 1.4616465 1.4616465 :EIG00086: 1.5270665 1.5308564 1.5705440 1.5767635 1.5767635 :EIG00091: 1.6784532 1.6784532 1.6930798 1.7609312 1.8689611 :EIG00096: 1.9086376 1.9086376 1.9480552 1.9673881 1.9673881 :EIG00101: 1.9685351 1.9909453 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370319 0.421606 2.00000000 :BAN00039: 39 0.378865 0.441392 2.00000000 :BAN00040: 40 0.401054 0.443200 2.00000000 :BAN00041: 41 0.413567 0.460378 2.00000000 :BAN00042: 42 0.442450 0.496529 2.00000000 :BAN00043: 43 0.452436 0.530111 2.00000000 :BAN00044: 44 0.460560 0.547985 1.98170005 :BAN00045: 45 0.496480 0.558977 1.93239288 :BAN00046: 46 0.498436 0.558977 1.90558785 :BAN00047: 47 0.516213 0.658539 0.09588127 :BAN00048: 48 0.519775 0.681899 0.08443794 :BAN00049: 49 0.595526 0.754810 0.00000000 :BAN00050: 50 0.595983 0.754810 0.00000000 :BAN00051: 51 0.744261 0.835006 0.00000000 :BAN00052: 52 0.783111 0.836217 0.00000000 :BAN00053: 53 0.821895 0.841613 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2928 1.1589 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1289 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.056434 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893507 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208973 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498983 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372824 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839791588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241785110 Ry :2S 001: 2S -59.165181334 Ry :2PP001: 2P* -50.867493362 Ry :2P 001: 2P -49.950061843 Ry :3S 001: 3S -5.833849315 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.866 0.000 0.000 -584.866 :1S 002: 1S -860.074062639 Ry :2S 002: 2S -108.206289141 Ry :2PP002: 2P* -96.562868374 Ry :2P 002: 2P -93.875580814 Ry :3S 002: 3S -12.963113550 Ry :3PP002: 3P* -9.052070279 Ry :3P 002: 3P -8.683018594 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545748917 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.277 0.000 0.000 -763.277 :1S 004: 1S -2844.676089070 Ry :2S 004: 2S -451.660256555 Ry :2PP004: 2P* -425.874565062 Ry :2P 004: 2P -395.509212094 Ry :3S 004: 3S -95.665051358 Ry :3PP004: 3P* -84.799094795 Ry :3P 004: 3P -78.880605996 Ry :3DD004: 3D* -59.858776850 Ry :3D 004: 3D -58.592617075 Ry :4S 004: 4S -18.370908759 Ry :4PP004: 4P* -14.374098649 Ry :4P 004: 4P -13.116335106 Ry :4DD004: 4D* -6.567915220 Ry :4D 004: 4D -6.349799812 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841898 0.000000 14883.135377 14888.977275 :RTO002: 2 39.262213 0.000000 34991.574436 35030.836649 :RTO003: 3 15.200787 0.000000 304.050004 319.250791 :RTO004: 4 321.196485 0.000000 350518.816421 350840.012906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213152 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233983 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000272 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000159 :DIS : CHARGE DISTANCE ( 0.0004796 for atom 1 spin 1) 0.0001662 :BIG check (qbig,qrms,qtot) 0.160D-03 0.177D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.682D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.222D+01 :INFO : Block 5 0.357D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9802 Expected 0.0792 Next 0.0488 All 0.9877 :INFO : Bounds 0.623D-01 0.200D+00 0.205D+01 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 4.046 RED 0.980 PRED 0.079 NEXT 0.049 :INFO : DMIXM and Projections 0.623D-01 0.488D-01 :DIRP : |BROYD|= 0.286D-03 |PRATT|= 0.187D-03 ANGLE= 87.1 DEGREES :DIRB : |BROYD|= 0.623D-03 |PRATT|= 0.807D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234131 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.426 0.000 0.000 155.426 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.406 0.000 0.000 121.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.426 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.406000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE723:723. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84405 *10**21 V / m**2 V20 TOT/SRF= 0.73097 -0.03455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42202 0.00000 0.00000 -0.42202 0.00000 0.00000 0.00000 -0.42202 0.00000 0.00000 -0.42202 0.00000 0.00000 0.00000 0.84405 0.00000 0.00000 0.84405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92776 *10**21 V / m**2 V20 TOT/SRF= -1.66949 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96388 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.96388 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 -1.92776 0.00000 0.00000 -1.92776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07909 *10**21 V / m**2 V20 TOT/SRF= 0.93452 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07909 0.00000 0.00000 1.07909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38570 *10**21 V / m**2 V20 TOT/SRF= 2.93210 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69285 0.00000 0.00000 -1.69285 0.00000 0.00000 0.00000 -1.69285 0.00000 0.00000 -1.69285 0.00000 0.00000 0.00000 3.38570 0.00000 0.00000 3.38570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.688 0.000 0.000 740.688 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.649 0.000 0.000 884.649 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584896E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584896E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216098E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216098E-02 :DEN : DENSITY INTEGRALS = -19163.391466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04899 -0.28837 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449975 -3.3449975 -3.3408925 -3.3408925 -3.3351118 :EIG00006: -3.3342396 -1.9699165 -1.9696743 -1.9690996 -1.9690996 :EIG00011: -1.9690427 -1.9690427 -1.9689306 -1.9689107 -1.9680625 :EIG00016: -1.9680170 -1.7318052 -1.7151333 -0.7946992 -0.6966283 :EIG00021: -0.5456177 -0.5456177 -0.5190945 -0.5105545 -0.5105545 :EIG00026: -0.4260216 -0.2543177 -0.1731171 0.2467271 0.2830459 :EIG00031: 0.2857006 0.3035527 0.3035527 0.3386881 0.3386881 :EIG00036: 0.3439270 0.3946007 0.4135563 0.4135563 0.4140264 :EIG00041: 0.4140264 0.4920863 0.5301176 0.5306745 0.5574847 :EIG00046: 0.5574847 0.5725098 0.6798229 0.7548128 0.7548128 :EIG00051: 0.7580993 0.7831135 0.8341517 0.8355186 0.8365009 :EIG00056: 0.8476644 0.8476644 0.8567037 0.8567037 0.8584859 :EIG00061: 0.8619579 0.8664534 0.8664534 0.8738014 0.8823153 :EIG00066: 0.8823153 0.8997447 0.9360148 0.9628711 0.9929456 :EIG00071: 1.0102230 1.0599968 1.0797227 1.0869622 1.0869622 :EIG00076: 1.1075510 1.1075510 1.1827982 1.2506630 1.2506630 :EIG00081: 1.2673888 1.3575460 1.4378135 1.4616477 1.4616477 :EIG00086: 1.5270664 1.5308581 1.5705413 1.5767622 1.5767622 :EIG00091: 1.6784573 1.6784573 1.6930752 1.7609325 1.8689589 :EIG00096: 1.9086358 1.9086358 1.9480585 1.9673902 1.9673902 :EIG00101: 1.9685370 1.9909496 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370321 0.421614 2.00000000 :BAN00039: 39 0.378865 0.441393 2.00000000 :BAN00040: 40 0.401062 0.443199 2.00000000 :BAN00041: 41 0.413575 0.460382 2.00000000 :BAN00042: 42 0.442450 0.496526 2.00000000 :BAN00043: 43 0.452440 0.530120 2.00000000 :BAN00044: 44 0.460562 0.547986 1.98170592 :BAN00045: 45 0.496486 0.558977 1.93240027 :BAN00046: 46 0.498439 0.558977 1.90560141 :BAN00047: 47 0.516218 0.658542 0.09587700 :BAN00048: 48 0.519778 0.681903 0.08443143 :BAN00049: 49 0.595531 0.754813 0.00000000 :BAN00050: 50 0.595987 0.754813 0.00000000 :BAN00051: 51 0.744264 0.835010 0.00000000 :BAN00052: 52 0.783114 0.836221 0.00000000 :BAN00053: 53 0.821898 0.841617 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3096 1.2927 1.1588 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.052184 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893510 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208989 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498988 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373173 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839449848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241754470 Ry :2S 001: 2S -59.165157961 Ry :2PP001: 2P* -50.867468810 Ry :2P 001: 2P -49.950037404 Ry :3S 001: 3S -5.833841456 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.139 0.000 0.000 -585.139 :1S 002: 1S -860.074068035 Ry :2S 002: 2S -108.206293091 Ry :2PP002: 2P* -96.562872680 Ry :2P 002: 2P -93.875585077 Ry :3S 002: 3S -12.963111613 Ry :3PP002: 3P* -9.052068328 Ry :3P 002: 3P -8.683016547 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736005 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.235 0.000 0.000 -763.235 :1S 004: 1S -2844.676086986 Ry :2S 004: 2S -451.660254528 Ry :2PP004: 2P* -425.874563005 Ry :2P 004: 2P -395.509210047 Ry :3S 004: 3S -95.665049614 Ry :3PP004: 3P* -84.799093040 Ry :3P 004: 3P -78.880604248 Ry :3DD004: 3D* -59.858775069 Ry :3D 004: 3D -58.592615299 Ry :4S 004: 4S -18.370906736 Ry :4PP004: 4P* -14.374096592 Ry :4P 004: 4P -13.116333011 Ry :4DD004: 4D* -6.567913016 Ry :4D 004: 4D -6.349797593 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841968 0.000000 14883.132268 14888.974236 :RTO002: 2 39.262138 0.000000 34991.573600 35030.835738 :RTO003: 3 15.200769 0.000000 304.050007 319.250776 :RTO004: 4 321.196608 0.000000 350518.816145 350840.012752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213008 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234131 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001568 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000426 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0004251 for atom 1 spin 1) 0.0001589 :BIG check (qbig,qrms,qtot) 0.142D-03 0.161D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.679D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.387D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.372D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.9730 Expected 0.0488 Next 0.0469 All 0.9518 :INFO : Bounds 0.655D-01 0.200D+00 0.213D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 4.059 RED 0.973 PRED 0.049 NEXT 0.047 :INFO : DMIXM and Projections 0.655D-01 0.469D-01 :DIRP : |BROYD|= 0.451D-04 |PRATT|= 0.197D-03 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.906D-04 |PRATT|= 0.807D-03 ANGLE= 79.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213544 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449498 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.549 0.000 0.000 155.549 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.414 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.549 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.549000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.414000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE724:724. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.84415 *10**21 V / m**2 V20 TOT/SRF= 0.73105 -0.03455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42207 0.00000 0.00000 -0.42207 0.00000 0.00000 0.00000 -0.42207 0.00000 0.00000 -0.42207 0.00000 0.00000 0.00000 0.84415 0.00000 0.00000 0.84415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92881 *10**21 V / m**2 V20 TOT/SRF= -1.67040 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96441 0.00000 0.00000 0.96441 0.00000 0.00000 0.00000 0.96441 0.00000 0.00000 0.96441 0.00000 0.00000 0.00000 -1.92881 0.00000 0.00000 -1.92881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07909 *10**21 V / m**2 V20 TOT/SRF= 0.93452 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07909 0.00000 0.00000 1.07909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.38556 *10**21 V / m**2 V20 TOT/SRF= 2.93198 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69278 0.00000 0.00000 -1.69278 0.00000 0.00000 0.00000 -1.69278 0.00000 0.00000 -1.69278 0.00000 0.00000 0.00000 3.38556 0.00000 0.00000 3.38556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.735 0.000 0.000 740.735 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.582 0.000 0.000 884.582 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216103E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216103E-02 :DEN : DENSITY INTEGRALS = -19163.391515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28837 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449992 -3.3449992 -3.3408941 -3.3408941 -3.3351116 :EIG00006: -3.3342394 -1.9699178 -1.9696756 -1.9691007 -1.9691007 :EIG00011: -1.9690438 -1.9690438 -1.9689318 -1.9689119 -1.9680634 :EIG00016: -1.9680180 -1.7318042 -1.7151325 -0.7946967 -0.6966249 :EIG00021: -0.5456165 -0.5456165 -0.5190938 -0.5105535 -0.5105535 :EIG00026: -0.4260203 -0.2543192 -0.1731186 0.2467284 0.2830450 :EIG00031: 0.2857033 0.3035552 0.3035552 0.3386873 0.3386873 :EIG00036: 0.3439265 0.3945985 0.4135589 0.4135589 0.4140251 :EIG00041: 0.4140251 0.4920857 0.5301156 0.5306741 0.5574836 :EIG00046: 0.5574836 0.5725078 0.6798229 0.7548121 0.7548121 :EIG00051: 0.7580994 0.7831138 0.8341528 0.8355173 0.8365005 :EIG00056: 0.8476652 0.8476652 0.8567042 0.8567042 0.8584865 :EIG00061: 0.8619581 0.8664539 0.8664539 0.8738021 0.8823162 :EIG00066: 0.8823162 0.8997456 0.9360152 0.9628719 0.9929460 :EIG00071: 1.0102242 1.0599966 1.0797235 1.0869620 1.0869620 :EIG00076: 1.1075514 1.1075514 1.1827991 1.2506632 1.2506632 :EIG00081: 1.2673895 1.3575455 1.4378128 1.4616476 1.4616476 :EIG00086: 1.5270651 1.5308587 1.5705400 1.5767617 1.5767617 :EIG00091: 1.6784582 1.6784582 1.6930739 1.7609320 1.8689589 :EIG00096: 1.9086353 1.9086353 1.9480586 1.9673903 1.9673903 :EIG00101: 1.9685370 1.9909500 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370320 0.421616 2.00000000 :BAN00039: 39 0.378863 0.441392 2.00000000 :BAN00040: 40 0.401064 0.443198 2.00000000 :BAN00041: 41 0.413577 0.460381 2.00000000 :BAN00042: 42 0.442448 0.496526 2.00000000 :BAN00043: 43 0.452439 0.530118 2.00000000 :BAN00044: 44 0.460562 0.547985 1.98170271 :BAN00045: 45 0.496484 0.558976 1.93239742 :BAN00046: 46 0.498438 0.558976 1.90559392 :BAN00047: 47 0.516217 0.658541 0.09587543 :BAN00048: 48 0.519777 0.681903 0.08443052 :BAN00049: 49 0.595530 0.754812 0.00000000 :BAN00050: 50 0.595986 0.754812 0.00000000 :BAN00051: 51 0.744263 0.835010 0.00000000 :BAN00052: 52 0.783114 0.836222 0.00000000 :BAN00053: 53 0.821898 0.841617 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3096 1.2927 1.1588 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.052743 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893474 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209007 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498989 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373151 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839460564 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241752225 Ry :2S 001: 2S -59.165156529 Ry :2PP001: 2P* -50.867467247 Ry :2P 001: 2P -49.950035853 Ry :3S 001: 3S -5.833842394 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.158 0.000 0.000 -585.158 :1S 002: 1S -860.074068047 Ry :2S 002: 2S -108.206293306 Ry :2PP002: 2P* -96.562872847 Ry :2P 002: 2P -93.875585250 Ry :3S 002: 3S -12.963112694 Ry :3PP002: 3P* -9.052069417 Ry :3P 002: 3P -8.683017653 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545730702 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.182 0.000 0.000 -763.182 :1S 004: 1S -2844.676087037 Ry :2S 004: 2S -451.660254495 Ry :2PP004: 2P* -425.874562994 Ry :2P 004: 2P -395.509210028 Ry :3S 004: 3S -95.665049370 Ry :3PP004: 3P* -84.799092806 Ry :3P 004: 3P -78.880604003 Ry :3DD004: 3D* -59.858774855 Ry :3D 004: 3D -58.592615081 Ry :4S 004: 4S -18.370906210 Ry :4PP004: 4P* -14.374096055 Ry :4P 004: 4P -13.116332457 Ry :4DD004: 4D* -6.567912434 Ry :4D 004: 4D -6.349797005 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841977 0.000000 14883.132622 14888.974599 :RTO002: 2 39.262163 0.000000 34991.573724 35030.835888 :RTO003: 3 15.200760 0.000000 304.050004 319.250764 :RTO004: 4 321.196639 0.000000 350518.816270 350840.012910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212938 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213544 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004253 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0004253 for atom 1 spin 1) 0.0001602 :BIG check (qbig,qrms,qtot) 0.142D-03 0.161D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.677D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.387D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.499D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.387D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 0.9983 Expected 0.0469 Next 0.0469 All 1.0001 :INFO : Bounds 0.655D-01 0.200D+00 0.213D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 0.998 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.655D-01 0.469D-01 :DIRP : |BROYD|= 0.731D-04 |PRATT|= 0.196D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.807D-03 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231413 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449499 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.577 0.000 0.000 155.577 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.400 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.577 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.400000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE725:725. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84603 *10**21 V / m**2 V20 TOT/SRF= 0.73268 -0.03454 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42301 0.00000 0.00000 -0.42301 0.00000 0.00000 0.00000 -0.42301 0.00000 0.00000 -0.42301 0.00000 0.00000 0.00000 0.84603 0.00000 0.00000 0.84603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92944 *10**21 V / m**2 V20 TOT/SRF= -1.67094 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96472 0.00000 0.00000 0.96472 0.00000 0.00000 0.00000 0.96472 0.00000 0.00000 0.96472 0.00000 0.00000 0.00000 -1.92944 0.00000 0.00000 -1.92944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07908 *10**21 V / m**2 V20 TOT/SRF= 0.93451 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53954 0.00000 0.00000 -0.53954 0.00000 0.00000 0.00000 -0.53954 0.00000 0.00000 -0.53954 0.00000 0.00000 0.00000 1.07908 0.00000 0.00000 1.07908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.38521 *10**21 V / m**2 V20 TOT/SRF= 2.93168 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69260 0.00000 0.00000 -1.69260 0.00000 0.00000 0.00000 -1.69260 0.00000 0.00000 -1.69260 0.00000 0.00000 0.00000 3.38521 0.00000 0.00000 3.38521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.776 0.000 0.000 740.776 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.554 0.000 0.000 884.554 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653671E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216111E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216111E-02 :DEN : DENSITY INTEGRALS = -19163.391488 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28837 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449946 -3.3449946 -3.3408896 -3.3408896 -3.3351140 :EIG00006: -3.3342419 -1.9699186 -1.9696764 -1.9691011 -1.9691011 :EIG00011: -1.9690443 -1.9690443 -1.9689326 -1.9689127 -1.9680639 :EIG00016: -1.9680184 -1.7318050 -1.7151333 -0.7946964 -0.6966243 :EIG00021: -0.5456172 -0.5456172 -0.5190944 -0.5105543 -0.5105543 :EIG00026: -0.4260205 -0.2543189 -0.1731188 0.2467292 0.2830455 :EIG00031: 0.2857035 0.3035554 0.3035554 0.3386874 0.3386874 :EIG00036: 0.3439290 0.3946032 0.4135594 0.4135594 0.4140254 :EIG00041: 0.4140254 0.4920842 0.5301209 0.5306729 0.5574844 :EIG00046: 0.5574844 0.5725129 0.6798232 0.7548118 0.7548118 :EIG00051: 0.7580982 0.7831124 0.8341519 0.8355196 0.8365004 :EIG00056: 0.8476642 0.8476642 0.8567032 0.8567032 0.8584853 :EIG00061: 0.8619573 0.8664529 0.8664529 0.8738012 0.8823151 :EIG00066: 0.8823151 0.8997449 0.9360144 0.9628714 0.9929447 :EIG00071: 1.0102234 1.0599966 1.0797232 1.0869625 1.0869625 :EIG00076: 1.1075511 1.1075511 1.1827989 1.2506632 1.2506632 :EIG00081: 1.2673887 1.3575460 1.4378129 1.4616480 1.4616480 :EIG00086: 1.5270660 1.5308585 1.5705399 1.5767623 1.5767623 :EIG00091: 1.6784582 1.6784582 1.6930750 1.7609314 1.8689588 :EIG00096: 1.9086353 1.9086353 1.9480574 1.9673904 1.9673904 :EIG00101: 1.9685369 1.9909506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370322 0.421617 2.00000000 :BAN00039: 39 0.378865 0.441392 2.00000000 :BAN00040: 40 0.401065 0.443199 2.00000000 :BAN00041: 41 0.413578 0.460384 2.00000000 :BAN00042: 42 0.442450 0.496524 2.00000000 :BAN00043: 43 0.452440 0.530123 2.00000000 :BAN00044: 44 0.460563 0.547984 1.98170690 :BAN00045: 45 0.496488 0.558977 1.93239641 :BAN00046: 46 0.498440 0.558977 1.90559983 :BAN00047: 47 0.516220 0.658542 0.09587168 :BAN00048: 48 0.519778 0.681903 0.08442518 :BAN00049: 49 0.595532 0.754812 0.00000000 :BAN00050: 50 0.595989 0.754812 0.00000000 :BAN00051: 51 0.744263 0.835010 0.00000000 :BAN00052: 52 0.783112 0.836221 0.00000000 :BAN00053: 53 0.821897 0.841617 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3096 1.2927 1.1588 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.050605 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893531 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498992 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373071 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839420242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241747450 Ry :2S 001: 2S -59.165152814 Ry :2PP001: 2P* -50.867463383 Ry :2P 001: 2P -49.950032002 Ry :3S 001: 3S -5.833840165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.188 0.000 0.000 -585.188 :1S 002: 1S -860.074067884 Ry :2S 002: 2S -108.206293188 Ry :2PP002: 2P* -96.562872706 Ry :2P 002: 2P -93.875585112 Ry :3S 002: 3S -12.963113253 Ry :3PP002: 3P* -9.052069985 Ry :3P 002: 3P -8.683018235 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545728859 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.160 0.000 0.000 -763.160 :1S 004: 1S -2844.676089101 Ry :2S 004: 2S -451.660256484 Ry :2PP004: 2P* -425.874565000 Ry :2P 004: 2P -395.509212028 Ry :3S 004: 3S -95.665051176 Ry :3PP004: 3P* -84.799094622 Ry :3P 004: 3P -78.880605806 Ry :3DD004: 3D* -59.858776688 Ry :3D 004: 3D -58.592616910 Ry :4S 004: 4S -18.370907627 Ry :4PP004: 4P* -14.374097452 Ry :4P 004: 4P -13.116333827 Ry :4DD004: 4D* -6.567913748 Ry :4D 004: 4D -6.349798310 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841964 0.000000 14883.132606 14888.974570 :RTO002: 2 39.262177 0.000000 34991.573683 35030.835860 :RTO003: 3 15.200755 0.000000 304.050003 319.250758 :RTO004: 4 321.196688 0.000000 350518.816208 350840.012896 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476591 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0004133 for atom 1 spin 1) 0.0001555 :BIG check (qbig,qrms,qtot) 0.138D-03 0.156D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.659D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.377D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.240D+01 :INFO : Block 5 0.406D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9728 Expected 0.0469 Next 0.0485 All 0.9723 :INFO : Bounds 0.673D-01 0.200D+00 0.206D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 4.088 RED 0.973 PRED 0.047 NEXT 0.049 :INFO : DMIXM and Projections 0.673D-01 0.485D-01 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.197D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.437D-04 |PRATT|= 0.808D-03 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.588 0.000 0.000 155.588 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.588 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.588000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE726:726. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84660 *10**21 V / m**2 V20 TOT/SRF= 0.73318 -0.03453 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42330 0.00000 0.00000 -0.42330 0.00000 0.00000 0.00000 -0.42330 0.00000 0.00000 -0.42330 0.00000 0.00000 0.00000 0.84660 0.00000 0.00000 0.84660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92956 *10**21 V / m**2 V20 TOT/SRF= -1.67105 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96478 0.00000 0.00000 0.96478 0.00000 0.00000 0.00000 0.96478 0.00000 0.00000 0.96478 0.00000 0.00000 0.00000 -1.92956 0.00000 0.00000 -1.92956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07907 *10**21 V / m**2 V20 TOT/SRF= 0.93450 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07907 0.00000 0.00000 1.07907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38513 *10**21 V / m**2 V20 TOT/SRF= 2.93161 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69256 0.00000 0.00000 -1.69256 0.00000 0.00000 0.00000 -1.69256 0.00000 0.00000 -1.69256 0.00000 0.00000 0.00000 3.38513 0.00000 0.00000 3.38513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.794 0.000 0.000 740.794 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.565 0.000 0.000 884.565 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653674E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216113E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216113E-02 :DEN : DENSITY INTEGRALS = -19163.391463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28837 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449935 -3.3449935 -3.3408884 -3.3408884 -3.3351149 :EIG00006: -3.3342428 -1.9699184 -1.9696763 -1.9691009 -1.9691009 :EIG00011: -1.9690440 -1.9690440 -1.9689324 -1.9689125 -1.9680636 :EIG00016: -1.9680182 -1.7318054 -1.7151336 -0.7946967 -0.6966246 :EIG00021: -0.5456176 -0.5456176 -0.5190947 -0.5105546 -0.5105546 :EIG00026: -0.4260208 -0.2543186 -0.1731187 0.2467292 0.2830457 :EIG00031: 0.2857032 0.3035551 0.3035551 0.3386875 0.3386875 :EIG00036: 0.3439296 0.3946045 0.4135591 0.4135591 0.4140256 :EIG00041: 0.4140256 0.4920838 0.5301223 0.5306726 0.5574846 :EIG00046: 0.5574846 0.5725143 0.6798233 0.7548118 0.7548118 :EIG00051: 0.7580978 0.7831120 0.8341514 0.8355202 0.8365004 :EIG00056: 0.8476638 0.8476638 0.8567028 0.8567028 0.8584849 :EIG00061: 0.8619570 0.8664525 0.8664525 0.8738008 0.8823146 :EIG00066: 0.8823146 0.8997446 0.9360140 0.9628712 0.9929443 :EIG00071: 1.0102231 1.0599965 1.0797231 1.0869627 1.0869627 :EIG00076: 1.1075510 1.1075510 1.1827988 1.2506631 1.2506631 :EIG00081: 1.2673883 1.3575461 1.4378131 1.4616481 1.4616481 :EIG00086: 1.5270664 1.5308585 1.5705400 1.5767625 1.5767625 :EIG00091: 1.6784581 1.6784581 1.6930753 1.7609313 1.8689588 :EIG00096: 1.9086353 1.9086353 1.9480571 1.9673904 1.9673904 :EIG00101: 1.9685369 1.9909506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370322 0.421617 2.00000000 :BAN00039: 39 0.378865 0.441393 2.00000000 :BAN00040: 40 0.401065 0.443199 2.00000000 :BAN00041: 41 0.413577 0.460385 2.00000000 :BAN00042: 42 0.442450 0.496524 2.00000000 :BAN00043: 43 0.452440 0.530125 2.00000000 :BAN00044: 44 0.460563 0.547984 1.98170801 :BAN00045: 45 0.496489 0.558977 1.93239629 :BAN00046: 46 0.498440 0.558977 1.90560146 :BAN00047: 47 0.516221 0.658542 0.09587063 :BAN00048: 48 0.519779 0.681904 0.08442361 :BAN00049: 49 0.595533 0.754812 0.00000000 :BAN00050: 50 0.595989 0.754812 0.00000000 :BAN00051: 51 0.744263 0.835009 0.00000000 :BAN00052: 52 0.783112 0.836220 0.00000000 :BAN00053: 53 0.821897 0.841616 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3096 1.2927 1.1588 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.049965 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893531 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498993 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373061 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839410991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241747022 Ry :2S 001: 2S -59.165152370 Ry :2PP001: 2P* -50.867462943 Ry :2P 001: 2P -49.950031562 Ry :3S 001: 3S -5.833839686 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.202 0.000 0.000 -585.202 :1S 002: 1S -860.074067571 Ry :2S 002: 2S -108.206292889 Ry :2PP002: 2P* -96.562872403 Ry :2P 002: 2P -93.875584809 Ry :3S 002: 3S -12.963113042 Ry :3PP002: 3P* -9.052069776 Ry :3P 002: 3P -8.683018029 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545729248 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.170 0.000 0.000 -763.170 :1S 004: 1S -2844.676089750 Ry :2S 004: 2S -451.660257125 Ry :2PP004: 2P* -425.874565643 Ry :2P 004: 2P -395.509212671 Ry :3S 004: 3S -95.665051789 Ry :3PP004: 3P* -84.799095237 Ry :3P 004: 3P -78.880606419 Ry :3DD004: 3D* -59.858777306 Ry :3D 004: 3D -58.592617527 Ry :4S 004: 4S -18.370908144 Ry :4PP004: 4P* -14.374097963 Ry :4P 004: 4P -13.116334330 Ry :4DD004: 4D* -6.567914236 Ry :4D 004: 4D -6.349798796 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841961 0.000000 14883.132610 14888.974571 :RTO002: 2 39.262175 0.000000 34991.573664 35030.835839 :RTO003: 3 15.200755 0.000000 304.050003 319.250758 :RTO004: 4 321.196697 0.000000 350518.816144 350840.012841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212912 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000539 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0004116 for atom 1 spin 1) 0.0001547 :BIG check (qbig,qrms,qtot) 0.137D-03 0.155D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.655D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.375D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.493D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.247D+01 :INFO : Block 5 0.429D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9950 Expected 0.0485 Next 0.0486 All 0.9948 :INFO : Bounds 0.677D-01 0.200D+00 0.206D+01 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 4.100 RED 0.995 PRED 0.049 NEXT 0.049 :INFO : DMIXM and Projections 0.677D-01 0.486D-01 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.198D-03 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.276D-04 |PRATT|= 0.808D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.592 0.000 0.000 155.592 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.592 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE727:727. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84704 *10**21 V / m**2 V20 TOT/SRF= 0.73356 -0.03453 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42352 0.00000 0.00000 -0.42352 0.00000 0.00000 0.00000 -0.42352 0.00000 0.00000 -0.42352 0.00000 0.00000 0.00000 0.84704 0.00000 0.00000 0.84704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92967 *10**21 V / m**2 V20 TOT/SRF= -1.67115 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96484 0.00000 0.00000 0.96484 0.00000 0.00000 0.00000 0.96484 0.00000 0.00000 0.96484 0.00000 0.00000 0.00000 -1.92967 0.00000 0.00000 -1.92967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07906 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07906 0.00000 0.00000 1.07906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38504 *10**21 V / m**2 V20 TOT/SRF= 2.93153 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69252 0.00000 0.00000 -1.69252 0.00000 0.00000 0.00000 -1.69252 0.00000 0.00000 -1.69252 0.00000 0.00000 0.00000 3.38504 0.00000 0.00000 3.38504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.820 0.000 0.000 740.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.579 0.000 0.000 884.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584989E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653677E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653677E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :DEN : DENSITY INTEGRALS = -19163.391436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28836 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449927 -3.3449927 -3.3408876 -3.3408876 -3.3351156 :EIG00006: -3.3342434 -1.9699182 -1.9696761 -1.9691006 -1.9691006 :EIG00011: -1.9690438 -1.9690438 -1.9689322 -1.9689123 -1.9680633 :EIG00016: -1.9680179 -1.7318057 -1.7151339 -0.7946970 -0.6966248 :EIG00021: -0.5456179 -0.5456179 -0.5190949 -0.5105549 -0.5105549 :EIG00026: -0.4260210 -0.2543184 -0.1731185 0.2467293 0.2830459 :EIG00031: 0.2857030 0.3035549 0.3035549 0.3386875 0.3386875 :EIG00036: 0.3439300 0.3946054 0.4135589 0.4135589 0.4140257 :EIG00041: 0.4140257 0.4920835 0.5301232 0.5306724 0.5574847 :EIG00046: 0.5574847 0.5725152 0.6798234 0.7548118 0.7548118 :EIG00051: 0.7580976 0.7831117 0.8341510 0.8355206 0.8365004 :EIG00056: 0.8476633 0.8476633 0.8567025 0.8567025 0.8584845 :EIG00061: 0.8619567 0.8664521 0.8664521 0.8738004 0.8823142 :EIG00066: 0.8823142 0.8997444 0.9360137 0.9628710 0.9929440 :EIG00071: 1.0102229 1.0599964 1.0797231 1.0869627 1.0869627 :EIG00076: 1.1075508 1.1075508 1.1827987 1.2506631 1.2506631 :EIG00081: 1.2673881 1.3575462 1.4378133 1.4616481 1.4616481 :EIG00086: 1.5270666 1.5308585 1.5705401 1.5767626 1.5767626 :EIG00091: 1.6784580 1.6784580 1.6930754 1.7609312 1.8689587 :EIG00096: 1.9086353 1.9086353 1.9480569 1.9673905 1.9673905 :EIG00101: 1.9685368 1.9909506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370322 0.421617 2.00000000 :BAN00039: 39 0.378865 0.441393 2.00000000 :BAN00040: 40 0.401065 0.443199 2.00000000 :BAN00041: 41 0.413577 0.460385 2.00000000 :BAN00042: 42 0.442450 0.496524 2.00000000 :BAN00043: 43 0.452440 0.530126 2.00000000 :BAN00044: 44 0.460563 0.547984 1.98170869 :BAN00045: 45 0.496489 0.558977 1.93239632 :BAN00046: 46 0.498441 0.558977 1.90560247 :BAN00047: 47 0.516222 0.658542 0.09586997 :BAN00048: 48 0.519779 0.681904 0.08442256 :BAN00049: 49 0.595533 0.754812 0.00000000 :BAN00050: 50 0.595990 0.754812 0.00000000 :BAN00051: 51 0.744263 0.835009 0.00000000 :BAN00052: 52 0.783112 0.836220 0.00000000 :BAN00053: 53 0.821896 0.841616 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048500 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3096 1.2927 1.1588 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.049526 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4686 0.0100 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.893522 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209015 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498993 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.373061 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839403690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241746413 Ry :2S 001: 2S -59.165151892 Ry :2PP001: 2P* -50.867462449 Ry :2P 001: 2P -49.950031070 Ry :3S 001: 3S -5.833839378 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.220 0.000 0.000 -585.220 :1S 002: 1S -860.074067359 Ry :2S 002: 2S -108.206292656 Ry :2PP002: 2P* -96.562872174 Ry :2P 002: 2P -93.875584580 Ry :3S 002: 3S -12.963112779 Ry :3PP002: 3P* -9.052069515 Ry :3P 002: 3P -8.683017767 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545729473 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.183 0.000 0.000 -763.183 :1S 004: 1S -2844.676090408 Ry :2S 004: 2S -451.660257776 Ry :2PP004: 2P* -425.874566296 Ry :2P 004: 2P -395.509213323 Ry :3S 004: 3S -95.665052413 Ry :3PP004: 3P* -84.799095863 Ry :3P 004: 3P -78.880607042 Ry :3DD004: 3D* -59.858777934 Ry :3D 004: 3D -58.592618155 Ry :4S 004: 4S -18.370908664 Ry :4PP004: 4P* -14.374098477 Ry :4P 004: 4P -13.116334836 Ry :4DD004: 4D* -6.567914724 Ry :4D 004: 4D -6.349799281 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841960 0.000000 14883.132603 14888.974563 :RTO002: 2 39.262171 0.000000 34991.573647 35030.835818 :RTO003: 3 15.200755 0.000000 304.050003 319.250758 :RTO004: 4 321.196708 0.000000 350518.816093 350840.012801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212913 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0004106 for atom 1 spin 1) 0.0001543 :BIG check (qbig,qrms,qtot) 0.137D-03 0.155D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.654D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.374D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.490D+00 :INFO : Block 3 0.162D+01 :INFO : Block 4 0.251D+01 :INFO : Block 5 0.477D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 0.9973 Expected 0.0486 Next 0.1482 All 0.9970 :INFO : Bounds 0.679D-01 0.200D+00 0.675D+00 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 4.038 RED 0.997 PRED 0.049 NEXT 0.148 :INFO : DMIXM and Projections 0.679D-01 0.148D+00 :DIRP : |BROYD|= 0.207D-02 |PRATT|= 0.195D-03 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.852D-02 |PRATT|= 0.807D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213563 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.600 0.000 0.000 155.600 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.600 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.600000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE728:728. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90204 *10**21 V / m**2 V20 TOT/SRF= 0.78119 -0.03401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45102 0.00000 0.00000 -0.45102 0.00000 0.00000 0.00000 -0.45102 0.00000 0.00000 -0.45102 0.00000 0.00000 0.00000 0.90204 0.00000 0.00000 0.90204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92315 *10**21 V / m**2 V20 TOT/SRF= -1.66550 -0.02187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96158 0.00000 0.00000 0.96158 0.00000 0.00000 0.00000 0.96158 0.00000 0.00000 0.96158 0.00000 0.00000 0.00000 -1.92315 0.00000 0.00000 -1.92315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07885 *10**21 V / m**2 V20 TOT/SRF= 0.93431 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07885 0.00000 0.00000 1.07885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38197 *10**21 V / m**2 V20 TOT/SRF= 2.92887 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69098 0.00000 0.00000 -1.69098 0.00000 0.00000 0.00000 -1.69098 0.00000 0.00000 -1.69098 0.00000 0.00000 0.00000 3.38197 0.00000 0.00000 3.38197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.319 0.000 0.000 740.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.936 0.000 0.000 883.936 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653955E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653955E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216151E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216151E-02 :DEN : DENSITY INTEGRALS = -19163.393382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04876 -0.28813 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448170 -3.3448170 -3.3407118 -3.3407118 -3.3352173 :EIG00006: -3.3343453 -1.9699205 -1.9696783 -1.9690991 -1.9690991 :EIG00011: -1.9690423 -1.9690423 -1.9689333 -1.9689134 -1.9680620 :EIG00016: -1.9680166 -1.7318220 -1.7151502 -0.7947141 -0.6966438 :EIG00021: -0.5456374 -0.5456374 -0.5191074 -0.5105746 -0.5105746 :EIG00026: -0.4260330 -0.2542871 -0.1731088 0.2467436 0.2830678 :EIG00031: 0.2856805 0.3035373 0.3035373 0.3386992 0.3386992 :EIG00036: 0.3440183 0.3947925 0.4135456 0.4135456 0.4140501 :EIG00041: 0.4140501 0.4920281 0.5303280 0.5306276 0.5575156 :EIG00046: 0.5575156 0.5727154 0.6798337 0.7548072 0.7548072 :EIG00051: 0.7580663 0.7830782 0.8341325 0.8356178 0.8365061 :EIG00056: 0.8476439 0.8476439 0.8566858 0.8566858 0.8584641 :EIG00061: 0.8619478 0.8664372 0.8664372 0.8737857 0.8822943 :EIG00066: 0.8822943 0.8997204 0.9359979 0.9628566 0.9929078 :EIG00071: 1.0101987 1.0600011 1.0797072 1.0869854 1.0869854 :EIG00076: 1.1075464 1.1075464 1.1827844 1.2506642 1.2506642 :EIG00081: 1.2673572 1.3575730 1.4378221 1.4616648 1.4616648 :EIG00086: 1.5271106 1.5308469 1.5705452 1.5767875 1.5767875 :EIG00091: 1.6784493 1.6784493 1.6931263 1.7609197 1.8689549 :EIG00096: 1.9086398 1.9086398 1.9480255 1.9673928 1.9673928 :EIG00101: 1.9685397 1.9909727 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370369 0.421686 2.00000000 :BAN00039: 39 0.378920 0.441416 2.00000000 :BAN00040: 40 0.401055 0.443237 2.00000000 :BAN00041: 41 0.413564 0.460508 2.00000000 :BAN00042: 42 0.442509 0.496469 2.00000000 :BAN00043: 43 0.452465 0.530330 2.00000000 :BAN00044: 44 0.460587 0.547945 1.98187437 :BAN00045: 45 0.496631 0.559009 1.93236252 :BAN00046: 46 0.498507 0.559009 1.90582976 :BAN00047: 47 0.516349 0.658561 0.09571260 :BAN00048: 48 0.519846 0.681925 0.08420551 :BAN00049: 49 0.595631 0.754807 0.00000000 :BAN00050: 50 0.596087 0.754807 0.00000000 :BAN00051: 51 0.744256 0.834993 0.00000000 :BAN00052: 52 0.783078 0.836200 0.00000000 :BAN00053: 53 0.821874 0.841597 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3101 1.2916 1.1582 2.4404 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3596 0.3961 6.1284 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.964859 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5870 0.3955 0.0571 0.4686 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.896328 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209072 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499038 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.371111 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837635670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7325932162 = 26.2101791746 sum_i Sigma_oo(i)*n(i)/2= 82.1086424668 *n/2= 82.1417931973 :EORB -0.648140499406 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241666427 Ry :2S 001: 2S -59.165068826 Ry :2PP001: 2P* -50.867379593 Ry :2P 001: 2P -49.949948205 Ry :3S 001: 3S -5.833756005 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.118 0.000 0.000 -585.118 :1S 002: 1S -860.074047793 Ry :2S 002: 2S -108.206276444 Ry :2PP002: 2P* -96.562855116 Ry :2P 002: 2P -93.875567643 Ry :3S 002: 3S -12.963112243 Ry :3PP002: 3P* -9.052069090 Ry :3P 002: 3P -8.683017633 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545746419 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.565 0.000 0.000 -762.565 :1S 004: 1S -2844.676115310 Ry :2S 004: 2S -451.660281898 Ry :2PP004: 2P* -425.874590569 Ry :2P 004: 2P -395.509237545 Ry :3S 004: 3S -95.665075261 Ry :3PP004: 3P* -84.799118787 Ry :3P 004: 3P -78.880629875 Ry :3DD004: 3D* -59.858800968 Ry :3D 004: 3D -58.592641164 Ry :4S 004: 4S -18.370928246 Ry :4PP004: 4P* -14.374117891 Ry :4P 004: 4P -13.116354025 Ry :4DD004: 4D* -6.567933466 Ry :4D 004: 4D -6.349817949 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841505 0.000000 14883.126211 14888.967716 :RTO002: 2 39.262166 0.000000 34991.570503 35030.832669 :RTO003: 3 15.200756 0.000000 304.050015 319.250771 :RTO004: 4 321.197027 0.000000 350518.812221 350840.009248 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234284 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213115 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213563 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001028 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000898 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000422 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0001028 for atom 1 spin 1) 0.0000630 :BIG check (qbig,qrms,qtot) 0.343D-04 0.509D-04 0.630D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10918 DISTAN 0.198D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.409D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.189D+01 :INFO : Block 5 0.312D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.2272 Expected 0.1482 Next 0.9605 All 0.1260 :INFO : Bounds 0.136D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.693 RED 0.227 PRED 0.148 NEXT 0.961 :INFO : DMIXM and Projections 0.104D+00 0.961D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.827D-04 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.155D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233603 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.201 0.000 0.000 155.201 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.371 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.201 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.201000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.371000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90335 *10**21 V / m**2 V20 TOT/SRF= 0.78232 -0.03399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45167 0.00000 0.00000 -0.45167 0.00000 0.00000 0.00000 -0.45167 0.00000 0.00000 -0.45167 0.00000 0.00000 0.00000 0.90335 0.00000 0.00000 0.90335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92518 *10**21 V / m**2 V20 TOT/SRF= -1.66726 -0.02187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96259 0.00000 0.00000 0.96259 0.00000 0.00000 0.00000 0.96259 0.00000 0.00000 0.96259 0.00000 0.00000 0.00000 -1.92518 0.00000 0.00000 -1.92518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07886 *10**21 V / m**2 V20 TOT/SRF= 0.93432 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07886 0.00000 0.00000 1.07886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38204 *10**21 V / m**2 V20 TOT/SRF= 2.92893 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69102 0.00000 0.00000 -1.69102 0.00000 0.00000 0.00000 -1.69102 0.00000 0.00000 -1.69102 0.00000 0.00000 0.00000 3.38204 0.00000 0.00000 3.38204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.245 0.000 0.000 740.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.012 0.000 0.000 884.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653905E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653905E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216139E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216139E-02 :DEN : DENSITY INTEGRALS = -19163.393743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04876 -0.28813 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448181 -3.3448181 -3.3407129 -3.3407129 -3.3352218 :EIG00006: -3.3343498 -1.9699219 -1.9696798 -1.9691000 -1.9691000 :EIG00011: -1.9690432 -1.9690432 -1.9689347 -1.9689148 -1.9680628 :EIG00016: -1.9680173 -1.7318190 -1.7151470 -0.7947160 -0.6966477 :EIG00021: -0.5456350 -0.5456350 -0.5191049 -0.5105719 -0.5105719 :EIG00026: -0.4260324 -0.2542875 -0.1731090 0.2467422 0.2830671 :EIG00031: 0.2856780 0.3035351 0.3035351 0.3386968 0.3386968 :EIG00036: 0.3440171 0.3947914 0.4135424 0.4135424 0.4140483 :EIG00041: 0.4140483 0.4920240 0.5303269 0.5306246 0.5575133 :EIG00046: 0.5575133 0.5727146 0.6798333 0.7548061 0.7548061 :EIG00051: 0.7580669 0.7830800 0.8341362 0.8356175 0.8365063 :EIG00056: 0.8476481 0.8476481 0.8566897 0.8566897 0.8584684 :EIG00061: 0.8619513 0.8664415 0.8664415 0.8737895 0.8822986 :EIG00066: 0.8822986 0.8997225 0.9360005 0.9628581 0.9929086 :EIG00071: 1.0102009 1.0600001 1.0797069 1.0869855 1.0869855 :EIG00076: 1.1075470 1.1075470 1.1827847 1.2506641 1.2506641 :EIG00081: 1.2673561 1.3575729 1.4378220 1.4616655 1.4616655 :EIG00086: 1.5271102 1.5308486 1.5705445 1.5767870 1.5767870 :EIG00091: 1.6784492 1.6784492 1.6931251 1.7609191 1.8689545 :EIG00096: 1.9086397 1.9086397 1.9480250 1.9673927 1.9673927 :EIG00101: 1.9685397 1.9909730 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370368 0.421685 2.00000000 :BAN00039: 39 0.378918 0.441413 2.00000000 :BAN00040: 40 0.401052 0.443235 2.00000000 :BAN00041: 41 0.413560 0.460506 2.00000000 :BAN00042: 42 0.442507 0.496465 2.00000000 :BAN00043: 43 0.452464 0.530329 2.00000000 :BAN00044: 44 0.460586 0.547942 1.98187840 :BAN00045: 45 0.496629 0.559006 1.93236741 :BAN00046: 46 0.498505 0.559006 1.90583892 :BAN00047: 47 0.516348 0.658560 0.09571218 :BAN00048: 48 0.519844 0.681925 0.08420310 :BAN00049: 49 0.595629 0.754806 0.00000000 :BAN00050: 50 0.596085 0.754806 0.00000000 :BAN00051: 51 0.744256 0.834996 0.00000000 :BAN00052: 52 0.783080 0.836204 0.00000000 :BAN00053: 53 0.821877 0.841601 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3115 1.2891 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.852643 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901610 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208648 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367523 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838734400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241666053 Ry :2S 001: 2S -59.165067956 Ry :2PP001: 2P* -50.867378750 Ry :2P 001: 2P -49.949947359 Ry :3S 001: 3S -5.833758048 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.041 0.000 0.000 -585.041 :1S 002: 1S -860.074053149 Ry :2S 002: 2S -108.206280952 Ry :2PP002: 2P* -96.562859810 Ry :2P 002: 2P -93.875572310 Ry :3S 002: 3S -12.963113514 Ry :3PP002: 3P* -9.052070327 Ry :3P 002: 3P -8.683018806 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756011 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.641 0.000 0.000 -762.641 :1S 004: 1S -2844.676106999 Ry :2S 004: 2S -451.660274050 Ry :2PP004: 2P* -425.874582624 Ry :2P 004: 2P -395.509229634 Ry :3S 004: 3S -95.665068315 Ry :3PP004: 3P* -84.799111794 Ry :3P 004: 3P -78.880622935 Ry :3DD004: 3D* -59.858793896 Ry :3D 004: 3D -58.592634108 Ry :4S 004: 4S -18.370922718 Ry :4PP004: 4P* -14.374112427 Ry :4P 004: 4P -13.116348648 Ry :4DD004: 4D* -6.567928271 Ry :4D 004: 4D -6.349812784 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841486 0.000000 14883.127642 14888.969128 :RTO002: 2 39.262510 0.000000 34991.571107 35030.833617 :RTO003: 3 15.200787 0.000000 304.050017 319.250804 :RTO004: 4 321.196318 0.000000 350518.812142 350840.008460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233603 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000444 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0007832 for atom 1 spin 1) 0.0002148 :BIG check (qbig,qrms,qtot) 0.261D-03 0.277D-03 0.215D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.519D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.193D+01 :INFO : Block 5 0.303D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 6.1884 Expected 0.9605 Next 0.1306 All 7.1887 :INFO : Bounds 0.521D-01 0.200D+00 0.765D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.720 RED 6.188 PRED 0.961 NEXT 0.131 :INFO : DMIXM and Projections 0.521D-01 0.131D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.109D-03 ANGLE= 59.5 DEGREES :DIRB : |BROYD|= 0.405D-03 |PRATT|= 0.559D-03 ANGLE= 69.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.204 0.000 0.000 155.204 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.371 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.204 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.204000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.371000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE730:730. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90082 *10**21 V / m**2 V20 TOT/SRF= 0.78014 -0.03402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45041 0.00000 0.00000 -0.45041 0.00000 0.00000 0.00000 -0.45041 0.00000 0.00000 -0.45041 0.00000 0.00000 0.00000 0.90082 0.00000 0.00000 0.90082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92434 *10**21 V / m**2 V20 TOT/SRF= -1.66653 -0.02186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96217 0.00000 0.00000 0.96217 0.00000 0.00000 0.00000 0.96217 0.00000 0.00000 0.96217 0.00000 0.00000 0.00000 -1.92434 0.00000 0.00000 -1.92434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07888 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38215 *10**21 V / m**2 V20 TOT/SRF= 2.92903 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69108 0.00000 0.00000 -1.69108 0.00000 0.00000 0.00000 -1.69108 0.00000 0.00000 -1.69108 0.00000 0.00000 0.00000 3.38215 0.00000 0.00000 3.38215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.234 0.000 0.000 740.234 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.020 0.000 0.000 884.020 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653921E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653921E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216142E-02 :DEN : DENSITY INTEGRALS = -19163.393256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04877 -0.28814 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448260 -3.3448260 -3.3407208 -3.3407208 -3.3352185 :EIG00006: -3.3343464 -1.9699205 -1.9696784 -1.9690991 -1.9690991 :EIG00011: -1.9690422 -1.9690422 -1.9689334 -1.9689135 -1.9680619 :EIG00016: -1.9680165 -1.7318207 -1.7151488 -0.7947158 -0.6966467 :EIG00021: -0.5456364 -0.5456364 -0.5191064 -0.5105733 -0.5105733 :EIG00026: -0.4260331 -0.2542875 -0.1731086 0.2467415 0.2830667 :EIG00031: 0.2856786 0.3035355 0.3035355 0.3386972 0.3386972 :EIG00036: 0.3440141 0.3947845 0.4135430 0.4135430 0.4140485 :EIG00041: 0.4140485 0.4920268 0.5303188 0.5306265 0.5575125 :EIG00046: 0.5575125 0.5727062 0.6798328 0.7548061 0.7548061 :EIG00051: 0.7580672 0.7830800 0.8341341 0.8356139 0.8365062 :EIG00056: 0.8476460 0.8476460 0.8566877 0.8566877 0.8584663 :EIG00061: 0.8619494 0.8664392 0.8664392 0.8737873 0.8822964 :EIG00066: 0.8822964 0.8997216 0.9359992 0.9628571 0.9929091 :EIG00071: 1.0101998 1.0600004 1.0797070 1.0869846 1.0869846 :EIG00076: 1.1075466 1.1075466 1.1827844 1.2506638 1.2506638 :EIG00081: 1.2673574 1.3575721 1.4378217 1.4616645 1.4616645 :EIG00086: 1.5271090 1.5308477 1.5705455 1.5767865 1.5767865 :EIG00091: 1.6784489 1.6784489 1.6931249 1.7609198 1.8689550 :EIG00096: 1.9086399 1.9086399 1.9480260 1.9673924 1.9673924 :EIG00101: 1.9685395 1.9909713 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421683 2.00000000 :BAN00039: 39 0.378917 0.441412 2.00000000 :BAN00040: 40 0.401052 0.443234 2.00000000 :BAN00041: 41 0.413561 0.460502 2.00000000 :BAN00042: 42 0.442505 0.496467 2.00000000 :BAN00043: 43 0.452463 0.530321 2.00000000 :BAN00044: 44 0.460586 0.547944 1.98187180 :BAN00045: 45 0.496624 0.559005 1.93236813 :BAN00046: 46 0.498502 0.559005 1.90582977 :BAN00047: 47 0.516343 0.658559 0.09571860 :BAN00048: 48 0.519841 0.681924 0.08421170 :BAN00049: 49 0.595625 0.754806 0.00000000 :BAN00050: 50 0.596081 0.754806 0.00000000 :BAN00051: 51 0.744255 0.834994 0.00000000 :BAN00052: 52 0.783080 0.836202 0.00000000 :BAN00053: 53 0.821876 0.841599 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3114 1.2892 1.1580 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.856096 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901530 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208647 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499058 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367560 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838808540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241675727 Ry :2S 001: 2S -59.165077313 Ry :2PP001: 2P* -50.867388222 Ry :2P 001: 2P -49.949956820 Ry :3S 001: 3S -5.833762524 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.044 0.000 0.000 -585.044 :1S 002: 1S -860.074050419 Ry :2S 002: 2S -108.206278514 Ry :2PP002: 2P* -96.562857306 Ry :2P 002: 2P -93.875569816 Ry :3S 002: 3S -12.963112325 Ry :3PP002: 3P* -9.052069154 Ry :3P 002: 3P -8.683017658 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545752585 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.642 0.000 0.000 -762.642 :1S 004: 1S -2844.676110972 Ry :2S 004: 2S -451.660277793 Ry :2PP004: 2P* -425.874586415 Ry :2P 004: 2P -395.509233408 Ry :3S 004: 3S -95.665071621 Ry :3PP004: 3P* -84.799115122 Ry :3P 004: 3P -78.880626239 Ry :3DD004: 3D* -59.858797262 Ry :3D 004: 3D -58.592637466 Ry :4S 004: 4S -18.370925462 Ry :4PP004: 4P* -14.374115148 Ry :4P 004: 4P -13.116351337 Ry :4DD004: 4D* -6.567930893 Ry :4D 004: 4D -6.349815395 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841480 0.000000 14883.127099 14888.968579 :RTO002: 2 39.262520 0.000000 34991.570887 35030.833407 :RTO003: 3 15.200777 0.000000 304.050016 319.250793 :RTO004: 4 321.196398 0.000000 350518.812419 350840.008817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213544 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000289 :DIS : CHARGE DISTANCE ( 0.0007509 for atom 1 spin 1) 0.0002076 :BIG check (qbig,qrms,qtot) 0.250D-03 0.266D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10916 DISTAN 0.499D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.327D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.293D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9604 Expected 0.1306 Next 0.1060 All 0.9591 :INFO : Bounds 0.543D-01 0.200D+00 0.943D+00 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.738 RED 0.960 PRED 0.131 NEXT 0.106 :INFO : DMIXM and Projections 0.543D-01 0.106D+00 :DIRP : |BROYD|= 0.295D-03 |PRATT|= 0.110D-03 ANGLE= 89.7 DEGREES :DIRB : |BROYD|= 0.608D-03 |PRATT|= 0.559D-03 ANGLE= 95.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233670 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213477 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.190 0.000 0.000 155.190 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.378 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.190 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.378000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE731:731. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.90364 *10**21 V / m**2 V20 TOT/SRF= 0.78257 -0.03399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45182 0.00000 0.00000 -0.45182 0.00000 0.00000 0.00000 -0.45182 0.00000 0.00000 -0.45182 0.00000 0.00000 0.00000 0.90364 0.00000 0.00000 0.90364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92904 *10**21 V / m**2 V20 TOT/SRF= -1.67060 -0.02187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96452 0.00000 0.00000 0.96452 0.00000 0.00000 0.00000 0.96452 0.00000 0.00000 0.96452 0.00000 0.00000 0.00000 -1.92904 0.00000 0.00000 -1.92904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07883 *10**21 V / m**2 V20 TOT/SRF= 0.93429 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07883 0.00000 0.00000 1.07883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38218 *10**21 V / m**2 V20 TOT/SRF= 2.92906 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69109 0.00000 0.00000 -1.69109 0.00000 0.00000 0.00000 -1.69109 0.00000 0.00000 -1.69109 0.00000 0.00000 0.00000 3.38218 0.00000 0.00000 3.38218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.140 0.000 0.000 740.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.081 0.000 0.000 884.081 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653829E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653829E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216125E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216125E-02 :DEN : DENSITY INTEGRALS = -19163.394171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04876 -0.28814 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448200 -3.3448200 -3.3407148 -3.3407148 -3.3352186 :EIG00006: -3.3343466 -1.9699242 -1.9696821 -1.9691014 -1.9691014 :EIG00011: -1.9690445 -1.9690445 -1.9689369 -1.9689170 -1.9680638 :EIG00016: -1.9680184 -1.7318163 -1.7151442 -0.7947179 -0.6966514 :EIG00021: -0.5456328 -0.5456328 -0.5191028 -0.5105695 -0.5105695 :EIG00026: -0.4260320 -0.2542887 -0.1731098 0.2467406 0.2830667 :EIG00031: 0.2856756 0.3035329 0.3035329 0.3386957 0.3386957 :EIG00036: 0.3440149 0.3947884 0.4135396 0.4135396 0.4140470 :EIG00041: 0.4140470 0.4920247 0.5303237 0.5306252 0.5575129 :EIG00046: 0.5575129 0.5727122 0.6798326 0.7548063 0.7548063 :EIG00051: 0.7580682 0.7830818 0.8341396 0.8356160 0.8365064 :EIG00056: 0.8476520 0.8476520 0.8566934 0.8566934 0.8584723 :EIG00061: 0.8619545 0.8664454 0.8664454 0.8737929 0.8823026 :EIG00066: 0.8823026 0.8997244 0.9360032 0.9628594 0.9929099 :EIG00071: 1.0102029 1.0599994 1.0797066 1.0869851 1.0869851 :EIG00076: 1.1075475 1.1075475 1.1827857 1.2506636 1.2506636 :EIG00081: 1.2673556 1.3575721 1.4378215 1.4616657 1.4616657 :EIG00086: 1.5271093 1.5308504 1.5705435 1.5767866 1.5767866 :EIG00091: 1.6784492 1.6784492 1.6931235 1.7609186 1.8689547 :EIG00096: 1.9086398 1.9086398 1.9480245 1.9673925 1.9673925 :EIG00101: 1.9685391 1.9909728 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421684 2.00000000 :BAN00039: 39 0.378917 0.441413 2.00000000 :BAN00040: 40 0.401049 0.443234 2.00000000 :BAN00041: 41 0.413558 0.460504 2.00000000 :BAN00042: 42 0.442506 0.496465 2.00000000 :BAN00043: 43 0.452463 0.530326 2.00000000 :BAN00044: 44 0.460585 0.547942 1.98187620 :BAN00045: 45 0.496627 0.559006 1.93236668 :BAN00046: 46 0.498504 0.559006 1.90583550 :BAN00047: 47 0.516345 0.658560 0.09571461 :BAN00048: 48 0.519843 0.681924 0.08420701 :BAN00049: 49 0.595629 0.754806 0.00000000 :BAN00050: 50 0.596084 0.754806 0.00000000 :BAN00051: 51 0.744256 0.835000 0.00000000 :BAN00052: 52 0.783082 0.836207 0.00000000 :BAN00053: 53 0.821880 0.841605 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3114 1.2891 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.854254 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824148 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901558 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208637 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499044 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367511 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838806806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241664018 Ry :2S 001: 2S -59.165064025 Ry :2PP001: 2P* -50.867375020 Ry :2P 001: 2P -49.949943607 Ry :3S 001: 3S -5.833757910 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.933 0.000 0.000 -584.933 :1S 002: 1S -860.074057452 Ry :2S 002: 2S -108.206284864 Ry :2PP002: 2P* -96.562863814 Ry :2P 002: 2P -93.875576298 Ry :3S 002: 3S -12.963115326 Ry :3PP002: 3P* -9.052072100 Ry :3P 002: 3P -8.683020531 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545764884 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.720 0.000 0.000 -762.720 :1S 004: 1S -2844.676099034 Ry :2S 004: 2S -451.660266565 Ry :2PP004: 2P* -425.874575046 Ry :2P 004: 2P -395.509222089 Ry :3S 004: 3S -95.665061673 Ry :3PP004: 3P* -84.799105107 Ry :3P 004: 3P -78.880616298 Ry :3DD004: 3D* -59.858787136 Ry :3D 004: 3D -58.592627364 Ry :4S 004: 4S -18.370917456 Ry :4PP004: 4P* -14.374107228 Ry :4P 004: 4P -13.116343534 Ry :4DD004: 4D* -6.567923343 Ry :4D 004: 4D -6.349807887 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841510 0.000000 14883.130119 14888.971629 :RTO002: 2 39.262496 0.000000 34991.572032 35030.834528 :RTO003: 3 15.200811 0.000000 304.050016 319.250827 :RTO004: 4 321.196124 0.000000 350518.812046 350840.008171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213755 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233670 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213477 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000239 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0007995 for atom 1 spin 1) 0.0002185 :BIG check (qbig,qrms,qtot) 0.267D-03 0.283D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.508D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.340D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.511D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.291D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 1.0299 Expected 0.1060 Next 0.1006 All 1.0396 :INFO : Bounds 0.522D-01 0.200D+00 0.994D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.756 RED 1.030 PRED 0.106 NEXT 0.101 :INFO : DMIXM and Projections 0.522D-01 0.101D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.109D-03 ANGLE= 86.1 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.559D-03 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233664 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.207 0.000 0.000 155.207 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.361 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.207 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.361000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90467 *10**21 V / m**2 V20 TOT/SRF= 0.78347 -0.03398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45234 0.00000 0.00000 -0.45234 0.00000 0.00000 0.00000 -0.45234 0.00000 0.00000 -0.45234 0.00000 0.00000 0.00000 0.90467 0.00000 0.00000 0.90467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93140 *10**21 V / m**2 V20 TOT/SRF= -1.67264 -0.02188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96570 0.00000 0.00000 0.96570 0.00000 0.00000 0.00000 0.96570 0.00000 0.00000 0.96570 0.00000 0.00000 0.00000 -1.93140 0.00000 0.00000 -1.93140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07883 *10**21 V / m**2 V20 TOT/SRF= 0.93430 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07883 0.00000 0.00000 1.07883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38223 *10**21 V / m**2 V20 TOT/SRF= 2.92910 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69112 0.00000 0.00000 -1.69112 0.00000 0.00000 0.00000 -1.69112 0.00000 0.00000 -1.69112 0.00000 0.00000 0.00000 3.38223 0.00000 0.00000 3.38223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.972 0.000 0.000 739.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.105 0.000 0.000 884.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653797E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653797E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216123E-02 :DEN : DENSITY INTEGRALS = -19163.393947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04876 -0.28814 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448200 -3.3448200 -3.3407148 -3.3407148 -3.3352187 :EIG00006: -3.3343467 -1.9699239 -1.9696818 -1.9691005 -1.9691005 :EIG00011: -1.9690436 -1.9690436 -1.9689365 -1.9689166 -1.9680627 :EIG00016: -1.9680173 -1.7318180 -1.7151459 -0.7947200 -0.6966537 :EIG00021: -0.5456346 -0.5456346 -0.5191043 -0.5105712 -0.5105712 :EIG00026: -0.4260335 -0.2542873 -0.1731091 0.2467395 0.2830676 :EIG00031: 0.2856734 0.3035309 0.3035309 0.3386961 0.3386961 :EIG00036: 0.3440156 0.3947898 0.4135378 0.4135378 0.4140480 :EIG00041: 0.4140480 0.4920248 0.5303245 0.5306249 0.5575137 :EIG00046: 0.5575137 0.5727128 0.6798322 0.7548060 0.7548060 :EIG00051: 0.7580669 0.7830804 0.8341377 0.8356168 0.8365067 :EIG00056: 0.8476504 0.8476504 0.8566918 0.8566918 0.8584707 :EIG00061: 0.8619534 0.8664439 0.8664439 0.8737912 0.8823010 :EIG00066: 0.8823010 0.8997226 0.9360021 0.9628578 0.9929088 :EIG00071: 1.0102011 1.0599996 1.0797055 1.0869850 1.0869850 :EIG00076: 1.1075468 1.1075468 1.1827852 1.2506630 1.2506630 :EIG00081: 1.2673547 1.3575720 1.4378214 1.4616657 1.4616657 :EIG00086: 1.5271102 1.5308500 1.5705444 1.5767872 1.5767872 :EIG00091: 1.6784482 1.6784482 1.6931254 1.7609179 1.8689553 :EIG00096: 1.9086403 1.9086403 1.9480227 1.9673922 1.9673922 :EIG00101: 1.9685384 1.9909718 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370367 0.421685 2.00000000 :BAN00039: 39 0.378918 0.441413 2.00000000 :BAN00040: 40 0.401047 0.443235 2.00000000 :BAN00041: 41 0.413556 0.460505 2.00000000 :BAN00042: 42 0.442507 0.496465 2.00000000 :BAN00043: 43 0.452463 0.530327 2.00000000 :BAN00044: 44 0.460585 0.547942 1.98187742 :BAN00045: 45 0.496628 0.559006 1.93236499 :BAN00046: 46 0.498504 0.559006 1.90583643 :BAN00047: 47 0.516346 0.658559 0.09571454 :BAN00048: 48 0.519843 0.681924 0.08420661 :BAN00049: 49 0.595629 0.754806 0.00000000 :BAN00050: 50 0.596084 0.754806 0.00000000 :BAN00051: 51 0.744256 0.834998 0.00000000 :BAN00052: 52 0.783080 0.836206 0.00000000 :BAN00053: 53 0.821878 0.841603 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3115 1.2891 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.854283 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901598 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208634 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499046 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367396 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838830889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241670769 Ry :2S 001: 2S -59.165067957 Ry :2PP001: 2P* -50.867379371 Ry :2P 001: 2P -49.949947918 Ry :3S 001: 3S -5.833758109 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.815 0.000 0.000 -584.815 :1S 002: 1S -860.074055156 Ry :2S 002: 2S -108.206282969 Ry :2PP002: 2P* -96.562861830 Ry :2P 002: 2P -93.875574323 Ry :3S 002: 3S -12.963114637 Ry :3PP002: 3P* -9.052071409 Ry :3P 002: 3P -8.683019857 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545766526 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.747 0.000 0.000 -762.747 :1S 004: 1S -2844.676100690 Ry :2S 004: 2S -451.660268226 Ry :2PP004: 2P* -425.874576712 Ry :2P 004: 2P -395.509223754 Ry :3S 004: 3S -95.665063271 Ry :3PP004: 3P* -84.799106708 Ry :3P 004: 3P -78.880617896 Ry :3DD004: 3D* -59.858788743 Ry :3D 004: 3D -58.592628969 Ry :4S 004: 4S -18.370919041 Ry :4PP004: 4P* -14.374108813 Ry :4P 004: 4P -13.116345120 Ry :4DD004: 4D* -6.567924935 Ry :4D 004: 4D -6.349809479 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841491 0.000000 14883.131429 14888.972920 :RTO002: 2 39.262484 0.000000 34991.572424 35030.834908 :RTO003: 3 15.200810 0.000000 304.050012 319.250823 :RTO004: 4 321.196129 0.000000 350518.812136 350840.008265 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213770 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965352 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233664 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0007937 for atom 1 spin 1) 0.0002178 :BIG check (qbig,qrms,qtot) 0.265D-03 0.281D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.508D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.339D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.198D+01 :INFO : Block 5 0.287D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.9974 Expected 0.1006 Next 0.0975 All 0.9959 :INFO : Bounds 0.524D-01 0.200D+00 0.103D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.783 RED 0.997 PRED 0.101 NEXT 0.097 :INFO : DMIXM and Projections 0.524D-01 0.975D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.110D-03 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.560D-03 ANGLE= 98.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.157 0.000 0.000 155.157 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.358 0.000 0.000 121.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.157 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.157000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.358000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE733:733. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90615 *10**21 V / m**2 V20 TOT/SRF= 0.78475 -0.03397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45307 0.00000 0.00000 -0.45307 0.00000 0.00000 0.00000 -0.45307 0.00000 0.00000 -0.45307 0.00000 0.00000 0.00000 0.90615 0.00000 0.00000 0.90615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93394 *10**21 V / m**2 V20 TOT/SRF= -1.67484 -0.02188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96697 0.00000 0.00000 0.96697 0.00000 0.00000 0.00000 0.96697 0.00000 0.00000 0.96697 0.00000 0.00000 0.00000 -1.93394 0.00000 0.00000 -1.93394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07883 *10**21 V / m**2 V20 TOT/SRF= 0.93430 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07883 0.00000 0.00000 1.07883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38225 *10**21 V / m**2 V20 TOT/SRF= 2.92911 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69112 0.00000 0.00000 -1.69112 0.00000 0.00000 0.00000 -1.69112 0.00000 0.00000 -1.69112 0.00000 0.00000 0.00000 3.38225 0.00000 0.00000 3.38225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.833 0.000 0.000 739.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.105 0.000 0.000 884.105 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590480E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653765E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653765E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216133E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216133E-02 :DEN : DENSITY INTEGRALS = -19163.393757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04875 -0.28813 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448193 -3.3448193 -3.3407141 -3.3407141 -3.3352198 :EIG00006: -3.3343478 -1.9699225 -1.9696804 -1.9690985 -1.9690985 :EIG00011: -1.9690416 -1.9690416 -1.9689350 -1.9689151 -1.9680605 :EIG00016: -1.9680151 -1.7318198 -1.7151478 -0.7947193 -0.6966518 :EIG00021: -0.5456362 -0.5456362 -0.5191060 -0.5105728 -0.5105728 :EIG00026: -0.4260341 -0.2542862 -0.1731083 0.2467404 0.2830682 :EIG00031: 0.2856743 0.3035317 0.3035317 0.3386962 0.3386962 :EIG00036: 0.3440169 0.3947912 0.4135391 0.4135391 0.4140485 :EIG00041: 0.4140485 0.4920239 0.5303257 0.5306240 0.5575138 :EIG00046: 0.5575138 0.5727139 0.6798323 0.7548058 0.7548058 :EIG00051: 0.7580653 0.7830785 0.8341355 0.8356175 0.8365068 :EIG00056: 0.8476481 0.8476481 0.8566896 0.8566896 0.8584683 :EIG00061: 0.8619516 0.8664415 0.8664415 0.8737890 0.8822986 :EIG00066: 0.8822986 0.8997212 0.9360004 0.9628565 0.9929075 :EIG00071: 1.0101997 1.0599993 1.0797054 1.0869851 1.0869851 :EIG00076: 1.1075463 1.1075463 1.1827856 1.2506630 1.2506630 :EIG00081: 1.2673542 1.3575717 1.4378214 1.4616658 1.4616658 :EIG00086: 1.5271106 1.5308502 1.5705445 1.5767874 1.5767874 :EIG00091: 1.6784484 1.6784484 1.6931263 1.7609168 1.8689558 :EIG00096: 1.9086403 1.9086403 1.9480208 1.9673924 1.9673924 :EIG00101: 1.9685376 1.9909712 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370368 0.421687 2.00000000 :BAN00039: 39 0.378918 0.441413 2.00000000 :BAN00040: 40 0.401048 0.443235 2.00000000 :BAN00041: 41 0.413557 0.460506 2.00000000 :BAN00042: 42 0.442507 0.496465 2.00000000 :BAN00043: 43 0.452463 0.530328 2.00000000 :BAN00044: 44 0.460586 0.547941 1.98187888 :BAN00045: 45 0.496629 0.559007 1.93236434 :BAN00046: 46 0.498505 0.559007 1.90583808 :BAN00047: 47 0.516347 0.658559 0.09571384 :BAN00048: 48 0.519843 0.681924 0.08420486 :BAN00049: 49 0.595630 0.754806 0.00000000 :BAN00050: 50 0.596085 0.754806 0.00000000 :BAN00051: 51 0.744255 0.834996 0.00000000 :BAN00052: 52 0.783078 0.836203 0.00000000 :BAN00053: 53 0.821876 0.841601 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3115 1.2891 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.853789 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901609 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208645 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499052 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367310 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838786366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241674999 Ry :2S 001: 2S -59.165069671 Ry :2PP001: 2P* -50.867381440 Ry :2P 001: 2P -49.949949953 Ry :3S 001: 3S -5.833758048 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.707 0.000 0.000 -584.707 :1S 002: 1S -860.074052015 Ry :2S 002: 2S -108.206280238 Ry :2PP002: 2P* -96.562859020 Ry :2P 002: 2P -93.875571522 Ry :3S 002: 3S -12.963112772 Ry :3PP002: 3P* -9.052069543 Ry :3P 002: 3P -8.683018003 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545760147 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.759 0.000 0.000 -762.759 :1S 004: 1S -2844.676104481 Ry :2S 004: 2S -451.660271929 Ry :2PP004: 2P* -425.874580439 Ry :2P 004: 2P -395.509227472 Ry :3S 004: 3S -95.665066695 Ry :3PP004: 3P* -84.799110146 Ry :3P 004: 3P -78.880621318 Ry :3DD004: 3D* -59.858792207 Ry :3D 004: 3D -58.592632428 Ry :4S 004: 4S -18.370921951 Ry :4PP004: 4P* -14.374111695 Ry :4P 004: 4P -13.116347964 Ry :4DD004: 4D* -6.567927704 Ry :4D 004: 4D -6.349812236 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841487 0.000000 14883.132909 14888.974396 :RTO002: 2 39.262447 0.000000 34991.572892 35030.835338 :RTO003: 3 15.200793 0.000000 304.050005 319.250797 :RTO004: 4 321.196234 0.000000 350518.812348 350840.008582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213675 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965413 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000125 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000217 :DIS : CHARGE DISTANCE ( 0.0007946 for atom 1 spin 1) 0.0002157 :BIG check (qbig,qrms,qtot) 0.265D-03 0.281D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10904 DISTAN 0.514D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.340D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.146D+01 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.280D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 1.0077 Expected 0.0975 Next 0.0973 All 1.0029 :INFO : Bounds 0.523D-01 0.200D+00 0.103D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 1.008 PRED 0.097 NEXT 0.097 :INFO : DMIXM and Projections 0.523D-01 0.973D-01 :DIRP : |BROYD|= 0.940D-05 |PRATT|= 0.112D-03 ANGLE= 120.9 DEGREES :DIRB : |BROYD|= 0.208D-04 |PRATT|= 0.560D-03 ANGLE= 126.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965103 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.126 0.000 0.000 155.126 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.346 0.000 0.000 121.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.126 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.126000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.346000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE734:734. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90633 *10**21 V / m**2 V20 TOT/SRF= 0.78490 -0.03396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45316 0.00000 0.00000 -0.45316 0.00000 0.00000 0.00000 -0.45316 0.00000 0.00000 -0.45316 0.00000 0.00000 0.00000 0.90633 0.00000 0.00000 0.90633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93407 *10**21 V / m**2 V20 TOT/SRF= -1.67495 -0.02188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96703 0.00000 0.00000 0.96703 0.00000 0.00000 0.00000 0.96703 0.00000 0.00000 0.96703 0.00000 0.00000 0.00000 -1.93407 0.00000 0.00000 -1.93407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07883 *10**21 V / m**2 V20 TOT/SRF= 0.93430 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07883 0.00000 0.00000 1.07883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38221 *10**21 V / m**2 V20 TOT/SRF= 2.92908 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69111 0.00000 0.00000 -1.69111 0.00000 0.00000 0.00000 -1.69111 0.00000 0.00000 -1.69111 0.00000 0.00000 0.00000 3.38221 0.00000 0.00000 3.38221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.844 0.000 0.000 739.844 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.104 0.000 0.000 884.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :DEN : DENSITY INTEGRALS = -19163.393769 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04875 -0.28813 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448189 -3.3448189 -3.3407137 -3.3407137 -3.3352198 :EIG00006: -3.3343478 -1.9699223 -1.9696802 -1.9690982 -1.9690982 :EIG00011: -1.9690413 -1.9690413 -1.9689348 -1.9689149 -1.9680603 :EIG00016: -1.9680148 -1.7318199 -1.7151479 -0.7947188 -0.6966511 :EIG00021: -0.5456362 -0.5456362 -0.5191061 -0.5105729 -0.5105729 :EIG00026: -0.4260340 -0.2542862 -0.1731083 0.2467408 0.2830682 :EIG00031: 0.2856748 0.3035321 0.3035321 0.3386962 0.3386962 :EIG00036: 0.3440171 0.3947914 0.4135396 0.4135396 0.4140484 :EIG00041: 0.4140484 0.4920238 0.5303260 0.5306240 0.5575138 :EIG00046: 0.5575138 0.5727143 0.6798325 0.7548059 0.7548059 :EIG00051: 0.7580652 0.7830784 0.8341353 0.8356176 0.8365067 :EIG00056: 0.8476479 0.8476479 0.8566894 0.8566894 0.8584681 :EIG00061: 0.8619514 0.8664413 0.8664413 0.8737888 0.8822984 :EIG00066: 0.8822984 0.8997213 0.9360002 0.9628566 0.9929073 :EIG00071: 1.0101998 1.0599992 1.0797055 1.0869851 1.0869851 :EIG00076: 1.1075463 1.1075463 1.1827858 1.2506631 1.2506631 :EIG00081: 1.2673543 1.3575716 1.4378214 1.4616658 1.4616658 :EIG00086: 1.5271106 1.5308503 1.5705444 1.5767873 1.5767873 :EIG00091: 1.6784486 1.6784486 1.6931261 1.7609167 1.8689558 :EIG00096: 1.9086402 1.9086402 1.9480207 1.9673925 1.9673925 :EIG00101: 1.9685376 1.9909713 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370368 0.421687 2.00000000 :BAN00039: 39 0.378918 0.441413 2.00000000 :BAN00040: 40 0.401049 0.443235 2.00000000 :BAN00041: 41 0.413558 0.460506 2.00000000 :BAN00042: 42 0.442507 0.496464 2.00000000 :BAN00043: 43 0.452463 0.530328 2.00000000 :BAN00044: 44 0.460586 0.547942 1.98187902 :BAN00045: 45 0.496629 0.559007 1.93236447 :BAN00046: 46 0.498505 0.559007 1.90583833 :BAN00047: 47 0.516347 0.658559 0.09571364 :BAN00048: 48 0.519844 0.681924 0.08420454 :BAN00049: 49 0.595630 0.754806 0.00000000 :BAN00050: 50 0.596085 0.754806 0.00000000 :BAN00051: 51 0.744255 0.834996 0.00000000 :BAN00052: 52 0.783078 0.836203 0.00000000 :BAN00053: 53 0.821876 0.841601 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3115 1.2891 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.853640 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901607 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208647 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499053 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367314 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838768805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241673948 Ry :2S 001: 2S -59.165068759 Ry :2PP001: 2P* -50.867380503 Ry :2P 001: 2P -49.949949018 Ry :3S 001: 3S -5.833757731 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.712 0.000 0.000 -584.712 :1S 002: 1S -860.074051806 Ry :2S 002: 2S -108.206280026 Ry :2PP002: 2P* -96.562858811 Ry :2P 002: 2P -93.875571312 Ry :3S 002: 3S -12.963112501 Ry :3PP002: 3P* -9.052069272 Ry :3P 002: 3P -8.683017732 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.759 0.000 0.000 -762.759 :1S 004: 1S -2844.676105026 Ry :2S 004: 2S -451.660272454 Ry :2PP004: 2P* -425.874580969 Ry :2P 004: 2P -395.509228000 Ry :3S 004: 3S -95.665067170 Ry :3PP004: 3P* -84.799110624 Ry :3P 004: 3P -78.880621792 Ry :3DD004: 3D* -59.858792690 Ry :3D 004: 3D -58.592632909 Ry :4S 004: 4S -18.370922307 Ry :4PP004: 4P* -14.374112044 Ry :4P 004: 4P -13.116348304 Ry :4DD004: 4D* -6.567928024 Ry :4D 004: 4D -6.349812553 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841490 0.000000 14883.132965 14888.974455 :RTO002: 2 39.262441 0.000000 34991.572914 35030.835355 :RTO003: 3 15.200790 0.000000 304.050004 319.250794 :RTO004: 4 321.196255 0.000000 350518.812376 350840.008631 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213657 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965103 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000104 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0007977 for atom 1 spin 1) 0.0002161 :BIG check (qbig,qrms,qtot) 0.266D-03 0.282D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10904 DISTAN 0.516D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.209D+01 :INFO : Block 5 0.274D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 1.0031 Expected 0.0973 Next 0.0886 All 1.0032 :INFO : Bounds 0.521D-01 0.200D+00 0.113D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.834 RED 1.003 PRED 0.097 NEXT 0.089 :INFO : DMIXM and Projections 0.521D-01 0.886D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.112D-03 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.560D-03 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233703 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.132 0.000 0.000 155.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.345 0.000 0.000 121.345 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.345 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.345000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE735:735. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90310 *10**21 V / m**2 V20 TOT/SRF= 0.78211 -0.03397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45155 0.00000 0.00000 -0.45155 0.00000 0.00000 0.00000 -0.45155 0.00000 0.00000 -0.45155 0.00000 0.00000 0.00000 0.90310 0.00000 0.00000 0.90310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93266 *10**21 V / m**2 V20 TOT/SRF= -1.67373 -0.02188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96633 0.00000 0.00000 0.96633 0.00000 0.00000 0.00000 0.96633 0.00000 0.00000 0.96633 0.00000 0.00000 0.00000 -1.93266 0.00000 0.00000 -1.93266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07884 *10**21 V / m**2 V20 TOT/SRF= 0.93431 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07884 0.00000 0.00000 1.07884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38330 *10**21 V / m**2 V20 TOT/SRF= 2.93002 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69165 0.00000 0.00000 -1.69165 0.00000 0.00000 0.00000 -1.69165 0.00000 0.00000 -1.69165 0.00000 0.00000 0.00000 3.38330 0.00000 0.00000 3.38330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.564 0.000 0.000 739.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.053 0.000 0.000 884.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653750E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :DEN : DENSITY INTEGRALS = -19163.393708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04876 -0.28814 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448291 -3.3448291 -3.3407239 -3.3407239 -3.3352225 :EIG00006: -3.3343505 -1.9699251 -1.9696829 -1.9691013 -1.9691013 :EIG00011: -1.9690445 -1.9690445 -1.9689376 -1.9689177 -1.9680634 :EIG00016: -1.9680180 -1.7318172 -1.7151450 -0.7947184 -0.6966514 :EIG00021: -0.5456340 -0.5456340 -0.5191038 -0.5105706 -0.5105706 :EIG00026: -0.4260325 -0.2542868 -0.1731094 0.2467395 0.2830659 :EIG00031: 0.2856749 0.3035324 0.3035324 0.3386940 0.3386940 :EIG00036: 0.3440132 0.3947836 0.4135392 0.4135392 0.4140465 :EIG00041: 0.4140465 0.4920215 0.5303160 0.5306214 0.5575103 :EIG00046: 0.5575103 0.5727046 0.6798311 0.7548034 0.7548034 :EIG00051: 0.7580665 0.7830810 0.8341392 0.8356137 0.8365072 :EIG00056: 0.8476519 0.8476519 0.8566932 0.8566932 0.8584720 :EIG00061: 0.8619546 0.8664454 0.8664454 0.8737924 0.8823026 :EIG00066: 0.8823026 0.8997226 0.9360032 0.9628578 0.9929098 :EIG00071: 1.0102013 1.0599993 1.0797052 1.0869848 1.0869848 :EIG00076: 1.1075475 1.1075475 1.1827852 1.2506629 1.2506629 :EIG00081: 1.2673552 1.3575713 1.4378200 1.4616653 1.4616653 :EIG00086: 1.5271086 1.5308498 1.5705443 1.5767866 1.5767866 :EIG00091: 1.6784480 1.6784480 1.6931259 1.7609169 1.8689558 :EIG00096: 1.9086404 1.9086404 1.9480220 1.9673916 1.9673916 :EIG00101: 1.9685384 1.9909711 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370365 0.421684 2.00000000 :BAN00039: 39 0.378915 0.441409 2.00000000 :BAN00040: 40 0.401049 0.443232 2.00000000 :BAN00041: 41 0.413557 0.460500 2.00000000 :BAN00042: 42 0.442503 0.496462 2.00000000 :BAN00043: 43 0.452460 0.530318 2.00000000 :BAN00044: 44 0.460584 0.547939 1.98187558 :BAN00045: 45 0.496621 0.559003 1.93236543 :BAN00046: 46 0.498499 0.559003 1.90583351 :BAN00047: 47 0.516340 0.658556 0.09571703 :BAN00048: 48 0.519838 0.681922 0.08420844 :BAN00049: 49 0.595623 0.754803 0.00000000 :BAN00050: 50 0.596079 0.754803 0.00000000 :BAN00051: 51 0.744253 0.834999 0.00000000 :BAN00052: 52 0.783081 0.836207 0.00000000 :BAN00053: 53 0.821879 0.841604 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3114 1.2892 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.855949 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901497 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208654 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367324 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838980216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241692456 Ry :2S 001: 2S -59.165083487 Ry :2PP001: 2P* -50.867395769 Ry :2P 001: 2P -49.949964236 Ry :3S 001: 3S -5.833765775 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.535 0.000 0.000 -584.535 :1S 002: 1S -860.074055974 Ry :2S 002: 2S -108.206284159 Ry :2PP002: 2P* -96.562862963 Ry :2P 002: 2P -93.875575461 Ry :3S 002: 3S -12.963115666 Ry :3PP002: 3P* -9.052072406 Ry :3P 002: 3P -8.683020836 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545759669 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.704 0.000 0.000 -762.704 :1S 004: 1S -2844.676096622 Ry :2S 004: 2S -451.660264386 Ry :2PP004: 2P* -425.874572829 Ry :2P 004: 2P -395.509219886 Ry :3S 004: 3S -95.665059835 Ry :3PP004: 3P* -84.799103250 Ry :3P 004: 3P -78.880614465 Ry :3DD004: 3D* -59.858785248 Ry :3D 004: 3D -58.592625483 Ry :4S 004: 4S -18.370916516 Ry :4PP004: 4P* -14.374106337 Ry :4P 004: 4P -13.116342708 Ry :4DD004: 4D* -6.567922663 Ry :4D 004: 4D -6.349807230 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841492 0.000000 14883.133209 14888.974701 :RTO002: 2 39.262469 0.000000 34991.573044 35030.835513 :RTO003: 3 15.200794 0.000000 304.050004 319.250798 :RTO004: 4 321.196061 0.000000 350518.812116 350840.008178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233703 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0007526 for atom 1 spin 1) 0.0002017 :BIG check (qbig,qrms,qtot) 0.251D-03 0.266D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10901 DISTAN 0.500D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.321D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.152D+01 :INFO : Block 4 0.215D+01 :INFO : Block 5 0.270D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9557 Expected 0.0886 Next 0.0972 All 0.9424 :INFO : Bounds 0.553D-01 0.200D+00 0.103D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 3.855 RED 0.956 PRED 0.089 NEXT 0.097 :INFO : DMIXM and Projections 0.553D-01 0.972D-01 :DIRP : |BROYD|= 0.553D-05 |PRATT|= 0.116D-03 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.208D-04 |PRATT|= 0.560D-03 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454270 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.029 0.000 0.000 155.029 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.349 0.000 0.000 121.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.029 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.349000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE736:736. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.90296 *10**21 V / m**2 V20 TOT/SRF= 0.78199 -0.03397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45148 0.00000 0.00000 -0.45148 0.00000 0.00000 0.00000 -0.45148 0.00000 0.00000 -0.45148 0.00000 0.00000 0.00000 0.90296 0.00000 0.00000 0.90296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93263 *10**21 V / m**2 V20 TOT/SRF= -1.67370 -0.02188 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96631 0.00000 0.00000 0.96631 0.00000 0.00000 0.00000 0.96631 0.00000 0.00000 0.96631 0.00000 0.00000 0.00000 -1.93263 0.00000 0.00000 -1.93263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07885 *10**21 V / m**2 V20 TOT/SRF= 0.93431 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07885 0.00000 0.00000 1.07885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38332 *10**21 V / m**2 V20 TOT/SRF= 2.93004 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69166 0.00000 0.00000 -1.69166 0.00000 0.00000 0.00000 -1.69166 0.00000 0.00000 -1.69166 0.00000 0.00000 0.00000 3.38332 0.00000 0.00000 3.38332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.551 0.000 0.000 739.551 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.056 0.000 0.000 884.056 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653752E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216106E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216106E-02 :DEN : DENSITY INTEGRALS = -19163.393583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04876 -0.28814 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448296 -3.3448296 -3.3407244 -3.3407244 -3.3352226 :EIG00006: -3.3343505 -1.9699250 -1.9696829 -1.9691013 -1.9691013 :EIG00011: -1.9690445 -1.9690445 -1.9689375 -1.9689176 -1.9680635 :EIG00016: -1.9680180 -1.7318177 -1.7151456 -0.7947184 -0.6966513 :EIG00021: -0.5456345 -0.5456345 -0.5191042 -0.5105711 -0.5105711 :EIG00026: -0.4260328 -0.2542867 -0.1731093 0.2467394 0.2830660 :EIG00031: 0.2856748 0.3035323 0.3035323 0.3386941 0.3386941 :EIG00036: 0.3440132 0.3947834 0.4135392 0.4135392 0.4140467 :EIG00041: 0.4140467 0.4920215 0.5303157 0.5306214 0.5575103 :EIG00046: 0.5575103 0.5727042 0.6798310 0.7548033 0.7548033 :EIG00051: 0.7580662 0.7830807 0.8341385 0.8356135 0.8365072 :EIG00056: 0.8476512 0.8476512 0.8566926 0.8566926 0.8584714 :EIG00061: 0.8619541 0.8664447 0.8664447 0.8737917 0.8823019 :EIG00066: 0.8823019 0.8997222 0.9360027 0.9628574 0.9929095 :EIG00071: 1.0102008 1.0599994 1.0797050 1.0869848 1.0869848 :EIG00076: 1.1075473 1.1075473 1.1827850 1.2506628 1.2506628 :EIG00081: 1.2673552 1.3575713 1.4378200 1.4616652 1.4616652 :EIG00086: 1.5271087 1.5308496 1.5705445 1.5767867 1.5767867 :EIG00091: 1.6784479 1.6784479 1.6931261 1.7609169 1.8689559 :EIG00096: 1.9086405 1.9086405 1.9480219 1.9673916 1.9673916 :EIG00101: 1.9685383 1.9909708 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370365 0.421684 2.00000000 :BAN00039: 39 0.378915 0.441409 2.00000000 :BAN00040: 40 0.401049 0.443232 2.00000000 :BAN00041: 41 0.413557 0.460500 2.00000000 :BAN00042: 42 0.442503 0.496462 2.00000000 :BAN00043: 43 0.452460 0.530318 2.00000000 :BAN00044: 44 0.460584 0.547939 1.98187548 :BAN00045: 45 0.496621 0.559003 1.93236529 :BAN00046: 46 0.498499 0.559003 1.90583326 :BAN00047: 47 0.516340 0.658556 0.09571726 :BAN00048: 48 0.519838 0.681922 0.08420870 :BAN00049: 49 0.595623 0.754803 0.00000000 :BAN00050: 50 0.596078 0.754803 0.00000000 :BAN00051: 51 0.744253 0.834998 0.00000000 :BAN00052: 52 0.783081 0.836206 0.00000000 :BAN00053: 53 0.821879 0.841604 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3114 1.2892 1.1580 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.856085 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901505 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208653 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499044 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367317 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838991450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241693720 Ry :2S 001: 2S -59.165084656 Ry :2PP001: 2P* -50.867396963 Ry :2P 001: 2P -49.949965428 Ry :3S 001: 3S -5.833766165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.527 0.000 0.000 -584.527 :1S 002: 1S -860.074055793 Ry :2S 002: 2S -108.206283997 Ry :2PP002: 2P* -96.562862794 Ry :2P 002: 2P -93.875575293 Ry :3S 002: 3S -12.963115664 Ry :3PP002: 3P* -9.052072405 Ry :3P 002: 3P -8.683020838 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758943 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.706 0.000 0.000 -762.706 :1S 004: 1S -2844.676097897 Ry :2S 004: 2S -451.660265596 Ry :2PP004: 2P* -425.874574053 Ry :2P 004: 2P -395.509221105 Ry :3S 004: 3S -95.665060920 Ry :3PP004: 3P* -84.799104341 Ry :3P 004: 3P -78.880615549 Ry :3DD004: 3D* -59.858786351 Ry :3D 004: 3D -58.592626583 Ry :4S 004: 4S -18.370917403 Ry :4PP004: 4P* -14.374107214 Ry :4P 004: 4P -13.116343573 Ry :4DD004: 4D* -6.567923501 Ry :4D 004: 4D -6.349808064 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841488 0.000000 14883.133205 14888.974693 :RTO002: 2 39.262471 0.000000 34991.573039 35030.835511 :RTO003: 3 15.200791 0.000000 304.050003 319.250795 :RTO004: 4 321.196086 0.000000 350518.812159 350840.008245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213665 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0007487 for atom 1 spin 1) 0.0002006 :BIG check (qbig,qrms,qtot) 0.250D-03 0.265D-03 0.201D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10900 DISTAN 0.499D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.320D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.266D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9971 Expected 0.0972 Next 0.0928 All 0.9963 :INFO : Bounds 0.555D-01 0.200D+00 0.108D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 0.997 PRED 0.097 NEXT 0.093 :INFO : DMIXM and Projections 0.555D-01 0.928D-01 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.117D-03 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.586D-03 |PRATT|= 0.560D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471598 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454270 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.024 0.000 0.000 155.024 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.350 0.000 0.000 121.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.024 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.024000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.350000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE737:737. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.89555 *10**21 V / m**2 V20 TOT/SRF= 0.77557 -0.03402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44778 0.00000 0.00000 -0.44778 0.00000 0.00000 0.00000 -0.44778 0.00000 0.00000 -0.44778 0.00000 0.00000 0.00000 0.89555 0.00000 0.00000 0.89555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93224 *10**21 V / m**2 V20 TOT/SRF= -1.67337 -0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96612 0.00000 0.00000 0.96612 0.00000 0.00000 0.00000 0.96612 0.00000 0.00000 0.96612 0.00000 0.00000 0.00000 -1.93224 0.00000 0.00000 -1.93224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07892 *10**21 V / m**2 V20 TOT/SRF= 0.93438 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07892 0.00000 0.00000 1.07892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89477E-01 :EFG004: EFG = 3.38407 *10**21 V / m**2 V20 TOT/SRF= 2.93069 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69204 0.00000 0.00000 -1.69204 0.00000 0.00000 0.00000 -1.69204 0.00000 0.00000 -1.69204 0.00000 0.00000 0.00000 3.38407 0.00000 0.00000 3.38407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.435 0.000 0.000 739.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.218 0.000 0.000 884.218 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985419E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985419E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589650E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653759E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653759E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216111E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216111E-02 :DEN : DENSITY INTEGRALS = -19163.391284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448534 -3.3448534 -3.3407483 -3.3407483 -3.3352166 :EIG00006: -3.3343445 -1.9699303 -1.9696882 -1.9691075 -1.9691075 :EIG00011: -1.9690506 -1.9690506 -1.9689429 -1.9689230 -1.9680698 :EIG00016: -1.9680244 -1.7318227 -1.7151505 -0.7947225 -0.6966555 :EIG00021: -0.5456389 -0.5456389 -0.5191084 -0.5105754 -0.5105754 :EIG00026: -0.4260367 -0.2542882 -0.1731105 0.2467338 0.2830636 :EIG00031: 0.2856714 0.3035286 0.3035286 0.3386932 0.3386932 :EIG00036: 0.3440033 0.3947639 0.4135351 0.4135351 0.4140455 :EIG00041: 0.4140455 0.4920251 0.5302913 0.5306230 0.5575073 :EIG00046: 0.5575073 0.5726799 0.6798279 0.7548013 0.7548013 :EIG00051: 0.7580660 0.7830796 0.8341315 0.8356027 0.8365063 :EIG00056: 0.8476447 0.8476447 0.8566867 0.8566867 0.8584655 :EIG00061: 0.8619492 0.8664381 0.8664381 0.8737848 0.8822951 :EIG00066: 0.8822951 0.8997191 0.9359980 0.9628534 0.9929089 :EIG00071: 1.0101969 1.0599992 1.0797030 1.0869814 1.0869814 :EIG00076: 1.1075452 1.1075452 1.1827817 1.2506605 1.2506605 :EIG00081: 1.2673564 1.3575683 1.4378177 1.4616617 1.4616617 :EIG00086: 1.5271056 1.5308465 1.5705474 1.5767859 1.5767859 :EIG00091: 1.6784445 1.6784445 1.6931256 1.7609171 1.8689565 :EIG00096: 1.9086413 1.9086413 1.9480229 1.9673891 1.9673891 :EIG00101: 1.9685371 1.9909645 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370358 0.421678 2.00000000 :BAN00039: 39 0.378911 0.441406 2.00000000 :BAN00040: 40 0.401044 0.443229 2.00000000 :BAN00041: 41 0.413553 0.460486 2.00000000 :BAN00042: 42 0.442498 0.496465 2.00000000 :BAN00043: 43 0.452455 0.530294 2.00000000 :BAN00044: 44 0.460580 0.547940 1.98186087 :BAN00045: 45 0.496604 0.559000 1.93236494 :BAN00046: 46 0.498491 0.559000 1.90581117 :BAN00047: 47 0.516326 0.658551 0.09573268 :BAN00048: 48 0.519830 0.681918 0.08423034 :BAN00049: 49 0.595610 0.754801 0.00000000 :BAN00050: 50 0.596065 0.754801 0.00000000 :BAN00051: 51 0.744251 0.834992 0.00000000 :BAN00052: 52 0.783080 0.836200 0.00000000 :BAN00053: 53 0.821875 0.841597 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047492 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1998 0.0260 2.1174 4.3041 0.0000 1.3114 1.2893 1.1581 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.865409 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5869 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.901449 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421365 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208617 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499045 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367402 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839549114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241717998 Ry :2S 001: 2S -59.165110018 Ry :2PP001: 2P* -50.867422377 Ry :2P 001: 2P -49.949990834 Ry :3S 001: 3S -5.833781006 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.441 0.000 0.000 -584.441 :1S 002: 1S -860.074063832 Ry :2S 002: 2S -108.206291037 Ry :2PP002: 2P* -96.562869972 Ry :2P 002: 2P -93.875582453 Ry :3S 002: 3S -12.963121820 Ry :3PP002: 3P* -9.052078532 Ry :3P 002: 3P -8.683026941 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545761544 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.834 0.000 0.000 -762.834 :1S 004: 1S -2844.676110833 Ry :2S 004: 2S -451.660277790 Ry :2PP004: 2P* -425.874586405 Ry :2P 004: 2P -395.509233401 Ry :3S 004: 3S -95.665071648 Ry :3PP004: 3P* -84.799115145 Ry :3P 004: 3P -78.880626270 Ry :3DD004: 3D* -59.858797283 Ry :3D 004: 3D -58.592637487 Ry :4S 004: 4S -18.370926003 Ry :4PP004: 4P* -14.374115723 Ry :4P 004: 4P -13.116351954 Ry :4DD004: 4D* -6.567931618 Ry :4D 004: 4D -6.349816137 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841464 0.000000 14883.133642 14888.975105 :RTO002: 2 39.262579 0.000000 34991.573315 35030.835894 :RTO003: 3 15.200787 0.000000 304.050001 319.250788 :RTO004: 4 321.196241 0.000000 350518.812864 350840.009105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233639 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471598 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0006499 for atom 1 spin 1) 0.0001760 :BIG check (qbig,qrms,qtot) 0.217D-03 0.230D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.439D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.275D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.475D+00 :INFO : Block 3 0.241D+01 :INFO : Block 4 0.419D+01 :INFO : Block 5 0.333D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.8700 Expected 0.0928 Next 0.1759 All 0.8620 :INFO : Bounds 0.644D-01 0.200D+00 0.569D+00 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 4.303 RED 0.870 PRED 0.093 NEXT 0.176 :INFO : DMIXM and Projections 0.644D-01 0.176D+00 :DIRP : |BROYD|= 0.150D-02 |PRATT|= 0.132D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.373D-02 |PRATT|= 0.563D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.994 0.000 0.000 154.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE738:738. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85017 *10**21 V / m**2 V20 TOT/SRF= 0.73627 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42509 0.00000 0.00000 -0.42509 0.00000 0.00000 0.00000 -0.42509 0.00000 0.00000 -0.42509 0.00000 0.00000 0.00000 0.85017 0.00000 0.00000 0.85017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.92976 *10**21 V / m**2 V20 TOT/SRF= -1.67122 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96488 0.00000 0.00000 0.96488 0.00000 0.00000 0.00000 0.96488 0.00000 0.00000 0.96488 0.00000 0.00000 0.00000 -1.92976 0.00000 0.00000 -1.92976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07933 *10**21 V / m**2 V20 TOT/SRF= 0.93473 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 1.07933 0.00000 0.00000 1.07933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89469E-01 :EFG004: EFG = 3.38794 *10**21 V / m**2 V20 TOT/SRF= 2.93404 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69397 0.00000 0.00000 -1.69397 0.00000 0.00000 0.00000 -1.69397 0.00000 0.00000 -1.69397 0.00000 0.00000 0.00000 3.38794 0.00000 0.00000 3.38794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.098 0.000 0.000 739.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.014 0.000 0.000 885.014 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653788E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216129E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216129E-02 :DEN : DENSITY INTEGRALS = -19163.378720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83430 v5,v5c,v5x -1.04889 -0.28826 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450130 -3.3450130 -3.3409084 -3.3409084 -3.3351890 :EIG00006: -3.3343169 -1.9699667 -1.9697246 -1.9691493 -1.9691493 :EIG00011: -1.9690924 -1.9690924 -1.9689799 -1.9689600 -1.9681124 :EIG00016: -1.9680670 -1.7318413 -1.7151688 -0.7947392 -0.6966739 :EIG00021: -0.5456545 -0.5456545 -0.5191235 -0.5105902 -0.5105902 :EIG00026: -0.4260523 -0.2543045 -0.1731232 0.2467019 0.2830429 :EIG00031: 0.2856577 0.3035129 0.3035129 0.3386799 0.3386799 :EIG00036: 0.3439358 0.3946285 0.4135153 0.4135153 0.4140298 :EIG00041: 0.4140298 0.4920388 0.5301271 0.5306271 0.5574782 :EIG00046: 0.5574782 0.5725165 0.6798087 0.7547845 0.7547845 :EIG00051: 0.7580694 0.7830818 0.8341043 0.8355278 0.8365003 :EIG00056: 0.8476199 0.8476199 0.8566644 0.8566644 0.8584444 :EIG00061: 0.8619297 0.8664125 0.8664125 0.8737567 0.8822688 :EIG00066: 0.8822688 0.8997096 0.9359794 0.9628374 0.9929128 :EIG00071: 1.0101838 1.0599964 1.0796948 1.0869610 1.0869610 :EIG00076: 1.1075364 1.1075364 1.1827657 1.2506481 1.2506481 :EIG00081: 1.2673668 1.3575489 1.4378018 1.4616413 1.4616413 :EIG00086: 1.5270797 1.5308328 1.5705594 1.5767770 1.5767770 :EIG00091: 1.6784280 1.6784280 1.6931131 1.7609189 1.8689596 :EIG00096: 1.9086447 1.9086447 1.9480334 1.9673749 1.9673749 :EIG00101: 1.9685317 1.9909293 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370313 0.421631 2.00000000 :BAN00039: 39 0.378873 0.441375 2.00000000 :BAN00040: 40 0.401023 0.443202 2.00000000 :BAN00041: 41 0.413533 0.460390 2.00000000 :BAN00042: 42 0.442455 0.496478 2.00000000 :BAN00043: 43 0.452419 0.530130 2.00000000 :BAN00044: 44 0.460549 0.547941 1.98176582 :BAN00045: 45 0.496489 0.558972 1.93237476 :BAN00046: 46 0.498426 0.558972 1.90567139 :BAN00047: 47 0.516226 0.658518 0.09582969 :BAN00048: 48 0.519767 0.681889 0.08436320 :BAN00049: 49 0.595517 0.754784 0.00000000 :BAN00050: 50 0.595973 0.754784 0.00000000 :BAN00051: 51 0.744234 0.834968 0.00000000 :BAN00052: 52 0.783082 0.836175 0.00000000 :BAN00053: 53 0.821862 0.841571 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2003 0.0260 2.1174 4.3041 0.0000 1.3111 1.2901 1.1586 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1284 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.923470 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.900575 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421358 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208442 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499025 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.368141 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843164349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7612674937 = 26.2138674688 sum_i Sigma_oo(i)*n(i)/2= 82.1329123285 *n/2= 82.1966715754 :EORB -0.651992431482 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241867843 Ry :2S 001: 2S -59.165270647 Ry :2PP001: 2P* -50.867582724 Ry :2P 001: 2P -49.950151187 Ry :3S 001: 3S -5.833883940 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.141 0.000 0.000 -584.141 :1S 002: 1S -860.074119484 Ry :2S 002: 2S -108.206340020 Ry :2PP002: 2P* -96.562919928 Ry :2P 002: 2P -93.875632280 Ry :3S 002: 3S -12.963163435 Ry :3PP002: 3P* -9.052119982 Ry :3P 002: 3P -8.683068221 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545777820 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.460 0.000 0.000 -763.460 :1S 004: 1S -2844.676163164 Ry :2S 004: 2S -451.660326854 Ry :2PP004: 2P* -425.874636164 Ry :2P 004: 2P -395.509282912 Ry :3S 004: 3S -95.665114325 Ry :3PP004: 3P* -84.799158148 Ry :3P 004: 3P -78.880668913 Ry :3DD004: 3D* -59.858840844 Ry :3D 004: 3D -58.592680926 Ry :4S 004: 4S -18.370959725 Ry :4PP004: 4P* -14.374149071 Ry :4P 004: 4P -13.116384775 Ry :4DD004: 4D* -6.567963343 Ry :4D 004: 4D -6.349847679 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841399 0.000000 14883.135717 14888.977116 :RTO002: 2 39.263290 0.000000 34991.574807 35030.838097 :RTO003: 3 15.200780 0.000000 304.049998 319.250778 :RTO004: 4 321.196741 0.000000 350518.816607 350840.013348 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213583 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000280 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0001052 for atom 1 spin 1) 0.0000454 :BIG check (qbig,qrms,qtot) 0.351D-04 0.411D-04 0.454D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10854 DISTAN 0.137D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.398D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.489D+00 :INFO : Block 3 0.199D+01 :INFO : Block 4 0.363D+01 :INFO : Block 5 0.206D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.2437 Expected 0.1759 Next 0.8444 All 0.1572 :INFO : Bounds 0.129D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.032 RED 0.244 PRED 0.176 NEXT 0.844 :INFO : DMIXM and Projections 0.118D+00 0.844D+00 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.714D-04 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.162D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.957 0.000 0.000 154.957 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.554 0.000 0.000 121.554 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.957 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.554 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.957000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.554000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE739:739. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85359 *10**21 V / m**2 V20 TOT/SRF= 0.73923 -0.03432 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42680 0.00000 0.00000 -0.42680 0.00000 0.00000 0.00000 -0.42680 0.00000 0.00000 -0.42680 0.00000 0.00000 0.00000 0.85359 0.00000 0.00000 0.85359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.93134 *10**21 V / m**2 V20 TOT/SRF= -1.67259 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96567 0.00000 0.00000 0.96567 0.00000 0.00000 0.00000 0.96567 0.00000 0.00000 0.96567 0.00000 0.00000 0.00000 -1.93134 0.00000 0.00000 -1.93134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07924 *10**21 V / m**2 V20 TOT/SRF= 0.93465 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53962 0.00000 0.00000 -0.53962 0.00000 0.00000 0.00000 -0.53962 0.00000 0.00000 -0.53962 0.00000 0.00000 0.00000 1.07924 0.00000 0.00000 1.07924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89475E-01 :EFG004: EFG = 3.38595 *10**21 V / m**2 V20 TOT/SRF= 2.93232 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69297 0.00000 0.00000 -1.69297 0.00000 0.00000 0.00000 -1.69297 0.00000 0.00000 -1.69297 0.00000 0.00000 0.00000 3.38595 0.00000 0.00000 3.38595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.685 0.000 0.000 739.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.839 0.000 0.000 884.839 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586446E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586446E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653788E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :DEN : DENSITY INTEGRALS = -19163.380001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28828 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450173 -3.3450173 -3.3409126 -3.3409126 -3.3351969 :EIG00006: -3.3343249 -1.9699716 -1.9697294 -1.9691537 -1.9691537 :EIG00011: -1.9690968 -1.9690968 -1.9689848 -1.9689649 -1.9681166 :EIG00016: -1.9680712 -1.7318328 -1.7151604 -0.7947314 -0.6966656 :EIG00021: -0.5456462 -0.5456462 -0.5191163 -0.5105821 -0.5105821 :EIG00026: -0.4260457 -0.2543111 -0.1731284 0.2467059 0.2830385 :EIG00031: 0.2856656 0.3035204 0.3035204 0.3386743 0.3386743 :EIG00036: 0.3439334 0.3946211 0.4135217 0.4135217 0.4140228 :EIG00041: 0.4140228 0.4920317 0.5301218 0.5306228 0.5574712 :EIG00046: 0.5574712 0.5725112 0.6798095 0.7547817 0.7547817 :EIG00051: 0.7580716 0.7830869 0.8341152 0.8355232 0.8364992 :EIG00056: 0.8476300 0.8476300 0.8566735 0.8566735 0.8584539 :EIG00061: 0.8619363 0.8664221 0.8664221 0.8737665 0.8822792 :EIG00066: 0.8822792 0.8997168 0.9359861 0.9628441 0.9929172 :EIG00071: 1.0101921 1.0599946 1.0796987 1.0869614 1.0869614 :EIG00076: 1.1075395 1.1075395 1.1827697 1.2506495 1.2506495 :EIG00081: 1.2673687 1.3575477 1.4378006 1.4616423 1.4616423 :EIG00086: 1.5270751 1.5308376 1.5705548 1.5767747 1.5767747 :EIG00091: 1.6784322 1.6784322 1.6931052 1.7609187 1.8689587 :EIG00096: 1.9086430 1.9086430 1.9480357 1.9673761 1.9673761 :EIG00101: 1.9685329 1.9909331 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370310 0.421625 2.00000000 :BAN00039: 39 0.378866 0.441368 2.00000000 :BAN00040: 40 0.401030 0.443194 2.00000000 :BAN00041: 41 0.413540 0.460383 2.00000000 :BAN00042: 42 0.442447 0.496471 2.00000000 :BAN00043: 43 0.452418 0.530124 2.00000000 :BAN00044: 44 0.460548 0.547938 1.98176358 :BAN00045: 45 0.496483 0.558965 1.93238138 :BAN00046: 46 0.498420 0.558965 1.90567064 :BAN00047: 47 0.516221 0.658515 0.09582654 :BAN00048: 48 0.519761 0.681889 0.08435786 :BAN00049: 49 0.595511 0.754782 0.00000000 :BAN00050: 50 0.595967 0.754782 0.00000000 :BAN00051: 51 0.744232 0.834977 0.00000000 :BAN00052: 52 0.783087 0.836186 0.00000000 :BAN00053: 53 0.821869 0.841582 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2931 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.041679 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823849 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883523 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207444 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498956 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357848 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844265553 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848909 Ry :2S 001: 2S -59.165262319 Ry :2PP001: 2P* -50.867572943 Ry :2P 001: 2P -49.950141536 Ry :3S 001: 3S -5.833889038 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.505 0.000 0.000 -584.505 :1S 002: 1S -860.074127162 Ry :2S 002: 2S -108.206346425 Ry :2PP002: 2P* -96.562926563 Ry :2P 002: 2P -93.875638886 Ry :3S 002: 3S -12.963167875 Ry :3PP002: 3P* -9.052124452 Ry :3P 002: 3P -8.683072677 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773143 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.335 0.000 0.000 -763.335 :1S 004: 1S -2844.676144582 Ry :2S 004: 2S -451.660309437 Ry :2PP004: 2P* -425.874618495 Ry :2P 004: 2P -395.509265332 Ry :3S 004: 3S -95.665099156 Ry :3PP004: 3P* -84.799142864 Ry :3P 004: 3P -78.880653752 Ry :3DD004: 3D* -59.858825366 Ry :3D 004: 3D -58.592665490 Ry :4S 004: 4S -18.370947471 Ry :4PP004: 4P* -14.374136926 Ry :4P 004: 4P -13.116372791 Ry :4DD004: 4D* -6.567951670 Ry :4D 004: 4D -6.349836059 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842067 0.000000 14883.135067 14888.977133 :RTO002: 2 39.260691 0.000000 34991.574586 35030.835277 :RTO003: 3 15.200774 0.000000 304.050003 319.250777 :RTO004: 4 321.196323 0.000000 350518.816257 350840.012580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212969 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000436 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000353 :DIS : CHARGE DISTANCE ( 0.0005718 for atom 1 spin 1) 0.0002047 :BIG check (qbig,qrms,qtot) 0.191D-03 0.212D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10861 DISTAN 0.743D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.344D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.493D+00 :INFO : Block 3 0.187D+01 :INFO : Block 4 0.332D+01 :INFO : Block 5 0.206D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 7.2135 Expected 0.8444 Next 0.1061 All 8.1393 :INFO : Bounds 0.592D-01 0.200D+00 0.943D+00 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.953 RED 7.213 PRED 0.844 NEXT 0.106 :INFO : DMIXM and Projections 0.592D-01 0.106D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.189D-03 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.658D-03 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.180 0.000 0.000 155.180 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.504 0.000 0.000 121.504 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.180 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.504 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.504000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE740:740. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85501 *10**21 V / m**2 V20 TOT/SRF= 0.74046 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42750 0.00000 0.00000 -0.42750 0.00000 0.00000 0.00000 -0.42750 0.00000 0.00000 -0.42750 0.00000 0.00000 0.00000 0.85501 0.00000 0.00000 0.85501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.92964 *10**21 V / m**2 V20 TOT/SRF= -1.67112 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96482 0.00000 0.00000 0.96482 0.00000 0.00000 0.00000 0.96482 0.00000 0.00000 0.96482 0.00000 0.00000 0.00000 -1.92964 0.00000 0.00000 -1.92964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07926 *10**21 V / m**2 V20 TOT/SRF= 0.93467 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 1.07926 0.00000 0.00000 1.07926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.38644 *10**21 V / m**2 V20 TOT/SRF= 2.93274 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69322 0.00000 0.00000 -1.69322 0.00000 0.00000 0.00000 -1.69322 0.00000 0.00000 -1.69322 0.00000 0.00000 0.00000 3.38644 0.00000 0.00000 3.38644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.501 0.000 0.000 739.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.880 0.000 0.000 884.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586810E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216149E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216149E-02 :DEN : DENSITY INTEGRALS = -19163.380195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04889 -0.28826 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450022 -3.3450022 -3.3408975 -3.3408975 -3.3351939 :EIG00006: -3.3343218 -1.9699661 -1.9697240 -1.9691484 -1.9691484 :EIG00011: -1.9690915 -1.9690915 -1.9689793 -1.9689594 -1.9681114 :EIG00016: -1.9680660 -1.7318364 -1.7151640 -0.7947347 -0.6966692 :EIG00021: -0.5456499 -0.5456499 -0.5191193 -0.5105858 -0.5105858 :EIG00026: -0.4260484 -0.2543064 -0.1731246 0.2467060 0.2830426 :EIG00031: 0.2856621 0.3035172 0.3035172 0.3386789 0.3386789 :EIG00036: 0.3439399 0.3946357 0.4135195 0.4135195 0.4140281 :EIG00041: 0.4140281 0.4920355 0.5301377 0.5306257 0.5574777 :EIG00046: 0.5574777 0.5725269 0.6798106 0.7547849 0.7547849 :EIG00051: 0.7580703 0.7830839 0.8341107 0.8355315 0.8365002 :EIG00056: 0.8476257 0.8476257 0.8566696 0.8566696 0.8584497 :EIG00061: 0.8619337 0.8664182 0.8664182 0.8737627 0.8822748 :EIG00066: 0.8822748 0.8997134 0.9359834 0.9628415 0.9929144 :EIG00071: 1.0101883 1.0599959 1.0796973 1.0869627 1.0869627 :EIG00076: 1.1075383 1.1075383 1.1827685 1.2506497 1.2506497 :EIG00081: 1.2673670 1.3575499 1.4378027 1.4616431 1.4616431 :EIG00086: 1.5270798 1.5308357 1.5705567 1.5767767 1.5767767 :EIG00091: 1.6784311 1.6784311 1.6931104 1.7609191 1.8689589 :EIG00096: 1.9086437 1.9086437 1.9480342 1.9673766 1.9673766 :EIG00101: 1.9685328 1.9909336 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421631 2.00000000 :BAN00039: 39 0.378873 0.441375 2.00000000 :BAN00040: 40 0.401028 0.443201 2.00000000 :BAN00041: 41 0.413538 0.460395 2.00000000 :BAN00042: 42 0.442455 0.496475 2.00000000 :BAN00043: 43 0.452422 0.530140 2.00000000 :BAN00044: 44 0.460551 0.547940 1.98177130 :BAN00045: 45 0.496495 0.558971 1.93240329 :BAN00046: 46 0.498429 0.558971 1.90565371 :BAN00047: 47 0.516232 0.658519 0.09582071 :BAN00048: 48 0.519769 0.681891 0.08435099 :BAN00049: 49 0.595521 0.754785 0.00000000 :BAN00050: 50 0.595978 0.754785 0.00000000 :BAN00051: 51 0.744235 0.834974 0.00000000 :BAN00052: 52 0.783084 0.836181 0.00000000 :BAN00053: 53 0.821866 0.841577 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2930 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.038132 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.883763 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207425 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498966 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357739 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843943416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241844310 Ry :2S 001: 2S -59.165253228 Ry :2PP001: 2P* -50.867564396 Ry :2P 001: 2P -49.950132943 Ry :3S 001: 3S -5.833877796 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.411 0.000 0.000 -584.411 :1S 002: 1S -860.074119248 Ry :2S 002: 2S -108.206339472 Ry :2PP002: 2P* -96.562919449 Ry :2P 002: 2P -93.875631794 Ry :3S 002: 3S -12.963162432 Ry :3PP002: 3P* -9.052119015 Ry :3P 002: 3P -8.683067263 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775615 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.358 0.000 0.000 -763.358 :1S 004: 1S -2844.676151978 Ry :2S 004: 2S -451.660316391 Ry :2PP004: 2P* -425.874625542 Ry :2P 004: 2P -395.509272346 Ry :3S 004: 3S -95.665105291 Ry :3PP004: 3P* -84.799149041 Ry :3P 004: 3P -78.880659884 Ry :3DD004: 3D* -59.858831613 Ry :3D 004: 3D -58.592671722 Ry :4S 004: 4S -18.370952497 Ry :4PP004: 4P* -14.374141910 Ry :4P 004: 4P -13.116377713 Ry :4DD004: 4D* -6.567956471 Ry :4D 004: 4D -6.349840840 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842034 0.000000 14883.134454 14888.976488 :RTO002: 2 39.260608 0.000000 34991.574318 35030.834926 :RTO003: 3 15.200773 0.000000 304.050003 319.250776 :RTO004: 4 321.196430 0.000000 350518.816197 350840.012627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213005 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001618 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000320 :DIS : CHARGE DISTANCE ( 0.0005184 for atom 1 spin 1) 0.0001885 :BIG check (qbig,qrms,qtot) 0.173D-03 0.193D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10863 DISTAN 0.718D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.327D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.496D+00 :INFO : Block 3 0.176D+01 :INFO : Block 4 0.320D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9577 Expected 0.1061 Next 0.0837 All 0.9503 :INFO : Bounds 0.623D-01 0.200D+00 0.119D+01 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 3.870 RED 0.958 PRED 0.106 NEXT 0.084 :INFO : DMIXM and Projections 0.623D-01 0.837D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.189D-03 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.656D-03 ANGLE= 89.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.090 0.000 0.000 155.090 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.522 0.000 0.000 121.522 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.090 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.522 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.522000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE741:741. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85874 *10**21 V / m**2 V20 TOT/SRF= 0.74369 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42937 0.00000 0.00000 -0.42937 0.00000 0.00000 0.00000 -0.42937 0.00000 0.00000 -0.42937 0.00000 0.00000 0.00000 0.85874 0.00000 0.00000 0.85874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.93528 *10**21 V / m**2 V20 TOT/SRF= -1.67600 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96764 0.00000 0.00000 0.96764 0.00000 0.00000 0.00000 0.96764 0.00000 0.00000 0.96764 0.00000 0.00000 0.00000 -1.93528 0.00000 0.00000 -1.93528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07915 *10**21 V / m**2 V20 TOT/SRF= 0.93457 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 1.07915 0.00000 0.00000 1.07915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38435 *10**21 V / m**2 V20 TOT/SRF= 2.93094 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69218 0.00000 0.00000 -1.69218 0.00000 0.00000 0.00000 -1.69218 0.00000 0.00000 -1.69218 0.00000 0.00000 0.00000 3.38435 0.00000 0.00000 3.38435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.990 0.000 0.000 739.990 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.727 0.000 0.000 884.727 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653746E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :DEN : DENSITY INTEGRALS = -19163.381792 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450091 -3.3450091 -3.3409044 -3.3409044 -3.3351979 :EIG00006: -3.3343258 -1.9699732 -1.9697311 -1.9691541 -1.9691541 :EIG00011: -1.9690972 -1.9690972 -1.9689864 -1.9689665 -1.9681167 :EIG00016: -1.9680713 -1.7318266 -1.7151543 -0.7947266 -0.6966607 :EIG00021: -0.5456404 -0.5456404 -0.5191113 -0.5105763 -0.5105763 :EIG00026: -0.4260412 -0.2543143 -0.1731309 0.2467097 0.2830377 :EIG00031: 0.2856702 0.3035249 0.3035249 0.3386727 0.3386727 :EIG00036: 0.3439358 0.3946250 0.4135261 0.4135261 0.4140203 :EIG00041: 0.4140203 0.4920297 0.5301285 0.5306223 0.5574707 :EIG00046: 0.5574707 0.5725184 0.6798109 0.7547822 0.7547822 :EIG00051: 0.7580731 0.7830899 0.8341235 0.8355250 0.8364990 :EIG00056: 0.8476380 0.8476380 0.8566806 0.8566806 0.8584613 :EIG00061: 0.8619418 0.8664299 0.8664299 0.8737744 0.8822875 :EIG00066: 0.8822875 0.8997216 0.9359917 0.9628488 0.9929199 :EIG00071: 1.0101978 1.0599939 1.0797012 1.0869626 1.0869626 :EIG00076: 1.1075417 1.1075417 1.1827736 1.2506509 1.2506509 :EIG00081: 1.2673693 1.3575476 1.4378006 1.4616441 1.4616441 :EIG00086: 1.5270743 1.5308419 1.5705514 1.5767742 1.5767742 :EIG00091: 1.6784357 1.6784357 1.6931011 1.7609182 1.8689584 :EIG00096: 1.9086421 1.9086421 1.9480357 1.9673777 1.9673777 :EIG00101: 1.9685333 1.9909371 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421624 2.00000000 :BAN00039: 39 0.378865 0.441368 2.00000000 :BAN00040: 40 0.401034 0.443193 2.00000000 :BAN00041: 41 0.413544 0.460386 2.00000000 :BAN00042: 42 0.442447 0.496469 2.00000000 :BAN00043: 43 0.452420 0.530131 2.00000000 :BAN00044: 44 0.460549 0.547937 1.98176668 :BAN00045: 45 0.496487 0.558964 1.93240958 :BAN00046: 46 0.498422 0.558964 1.90564999 :BAN00047: 47 0.516225 0.658516 0.09582201 :BAN00048: 48 0.519763 0.681891 0.08435174 :BAN00049: 49 0.595514 0.754782 0.00000000 :BAN00050: 50 0.595970 0.754782 0.00000000 :BAN00051: 51 0.744233 0.834985 0.00000000 :BAN00052: 52 0.783090 0.836194 0.00000000 :BAN00053: 53 0.821874 0.841589 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048777 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2930 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.038694 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883481 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207480 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498948 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357851 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844067633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241821493 Ry :2S 001: 2S -59.165241310 Ry :2PP001: 2P* -50.867550968 Ry :2P 001: 2P -49.950119647 Ry :3S 001: 3S -5.833883183 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.676 0.000 0.000 -584.676 :1S 002: 1S -860.074129648 Ry :2S 002: 2S -108.206348356 Ry :2PP002: 2P* -96.562928608 Ry :2P 002: 2P -93.875640914 Ry :3S 002: 3S -12.963168593 Ry :3PP002: 3P* -9.052125191 Ry :3P 002: 3P -8.683073408 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770912 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.273 0.000 0.000 -763.273 :1S 004: 1S -2844.676127741 Ry :2S 004: 2S -451.660293815 Ry :2PP004: 2P* -425.874602616 Ry :2P 004: 2P -395.509249544 Ry :3S 004: 3S -95.665085804 Ry :3PP004: 3P* -84.799129396 Ry :3P 004: 3P -78.880640410 Ry :3DD004: 3D* -59.858811702 Ry :3D 004: 3D -58.592651869 Ry :4S 004: 4S -18.370937146 Ry :4PP004: 4P* -14.374126718 Ry :4P 004: 4P -13.116362750 Ry :4DD004: 4D* -6.567941964 Ry :4D 004: 4D -6.349826410 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842110 0.000000 14883.135945 14888.978055 :RTO002: 2 39.260695 0.000000 34991.574859 35030.835555 :RTO003: 3 15.200782 0.000000 304.050003 319.250785 :RTO004: 4 321.196126 0.000000 350518.815820 350840.011946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479323 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230979 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212983 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001644 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000401 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000373 :DIS : CHARGE DISTANCE ( 0.0005499 for atom 1 spin 1) 0.0001979 :BIG check (qbig,qrms,qtot) 0.183D-03 0.204D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10866 DISTAN 0.734D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.330D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.499D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.312D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 1.0164 Expected 0.0837 Next 0.0796 All 1.0114 :INFO : Bounds 0.616D-01 0.200D+00 0.126D+01 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 1.016 PRED 0.084 NEXT 0.080 :INFO : DMIXM and Projections 0.616D-01 0.796D-01 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.187D-03 ANGLE= 132.2 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.655D-03 ANGLE= 136.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232771 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.314 0.000 0.000 155.314 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.454 0.000 0.000 121.454 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.314 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.454 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.314000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.454000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE742:742. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85720 *10**21 V / m**2 V20 TOT/SRF= 0.74236 -0.03433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42860 0.00000 0.00000 -0.42860 0.00000 0.00000 0.00000 -0.42860 0.00000 0.00000 -0.42860 0.00000 0.00000 0.00000 0.85720 0.00000 0.00000 0.85720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.93849 *10**21 V / m**2 V20 TOT/SRF= -1.67879 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96925 0.00000 0.00000 0.96925 0.00000 0.00000 0.00000 0.96925 0.00000 0.00000 0.96925 0.00000 0.00000 0.00000 -1.93849 0.00000 0.00000 -1.93849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07915 *10**21 V / m**2 V20 TOT/SRF= 0.93457 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 1.07915 0.00000 0.00000 1.07915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38428 *10**21 V / m**2 V20 TOT/SRF= 2.93087 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69214 0.00000 0.00000 -1.69214 0.00000 0.00000 0.00000 -1.69214 0.00000 0.00000 -1.69214 0.00000 0.00000 0.00000 3.38428 0.00000 0.00000 3.38428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.885 0.000 0.000 739.885 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.765 0.000 0.000 884.765 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976598E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976598E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653697E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216194E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216194E-02 :DEN : DENSITY INTEGRALS = -19163.381628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04892 -0.28830 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450183 -3.3450183 -3.3409136 -3.3409136 -3.3351934 :EIG00006: -3.3343213 -1.9699764 -1.9697343 -1.9691568 -1.9691568 :EIG00011: -1.9690999 -1.9690999 -1.9689896 -1.9689697 -1.9681191 :EIG00016: -1.9680737 -1.7318263 -1.7151539 -0.7947266 -0.6966607 :EIG00021: -0.5456400 -0.5456400 -0.5191112 -0.5105760 -0.5105760 :EIG00026: -0.4260411 -0.2543158 -0.1731323 0.2467083 0.2830363 :EIG00031: 0.2856703 0.3035248 0.3035248 0.3386720 0.3386720 :EIG00036: 0.3439317 0.3946163 0.4135260 0.4135260 0.4140191 :EIG00041: 0.4140191 0.4920316 0.5301182 0.5306233 0.5574695 :EIG00046: 0.5574695 0.5725087 0.6798097 0.7547816 0.7547816 :EIG00051: 0.7580737 0.7830909 0.8341242 0.8355202 0.8364988 :EIG00056: 0.8476389 0.8476389 0.8566814 0.8566814 0.8584622 :EIG00061: 0.8619423 0.8664307 0.8664307 0.8737749 0.8822885 :EIG00066: 0.8822885 0.8997219 0.9359926 0.9628486 0.9929213 :EIG00071: 1.0101982 1.0599937 1.0797012 1.0869614 1.0869614 :EIG00076: 1.1075417 1.1075417 1.1827740 1.2506503 1.2506503 :EIG00081: 1.2673703 1.3575459 1.4377992 1.4616432 1.4616432 :EIG00086: 1.5270725 1.5308425 1.5705515 1.5767738 1.5767738 :EIG00091: 1.6784355 1.6784355 1.6930995 1.7609178 1.8689591 :EIG00096: 1.9086424 1.9086424 1.9480356 1.9673771 1.9673771 :EIG00101: 1.9685326 1.9909355 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370309 0.421620 2.00000000 :BAN00039: 39 0.378862 0.441367 2.00000000 :BAN00040: 40 0.401034 0.443192 2.00000000 :BAN00041: 41 0.413544 0.460380 2.00000000 :BAN00042: 42 0.442445 0.496471 2.00000000 :BAN00043: 43 0.452418 0.530121 2.00000000 :BAN00044: 44 0.460547 0.547938 1.98175995 :BAN00045: 45 0.496480 0.558963 1.93238253 :BAN00046: 46 0.498419 0.558963 1.90566591 :BAN00047: 47 0.516218 0.658514 0.09582939 :BAN00048: 48 0.519759 0.681889 0.08436223 :BAN00049: 49 0.595509 0.754782 0.00000000 :BAN00050: 50 0.595966 0.754782 0.00000000 :BAN00051: 51 0.744232 0.834985 0.00000000 :BAN00052: 52 0.783091 0.836194 0.00000000 :BAN00053: 53 0.821874 0.841590 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63116 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2931 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.043002 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883461 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207481 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498946 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357850 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844244080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241823810 Ry :2S 001: 2S -59.165245225 Ry :2PP001: 2P* -50.867554718 Ry :2P 001: 2P -49.950123408 Ry :3S 001: 3S -5.833887924 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.579 0.000 0.000 -584.579 :1S 002: 1S -860.074134148 Ry :2S 002: 2S -108.206352289 Ry :2PP002: 2P* -96.562932634 Ry :2P 002: 2P -93.875644924 Ry :3S 002: 3S -12.963171551 Ry :3PP002: 3P* -9.052128135 Ry :3P 002: 3P -8.683076332 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545769959 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.323 0.000 0.000 -763.323 :1S 004: 1S -2844.676123911 Ry :2S 004: 2S -451.660290413 Ry :2PP004: 2P* -425.874599130 Ry :2P 004: 2P -395.509246087 Ry :3S 004: 3S -95.665083123 Ry :3PP004: 3P* -84.799126677 Ry :3P 004: 3P -78.880637733 Ry :3DD004: 3D* -59.858808923 Ry :3D 004: 3D -58.592649102 Ry :4S 004: 4S -18.370935511 Ry :4PP004: 4P* -14.374125124 Ry :4P 004: 4P -13.116361215 Ry :4DD004: 4D* -6.567940546 Ry :4D 004: 4D -6.349825012 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842115 0.000000 14883.137683 14888.979798 :RTO002: 2 39.260735 0.000000 34991.575497 35030.836232 :RTO003: 3 15.200780 0.000000 304.049998 319.250777 :RTO004: 4 321.196072 0.000000 350518.815939 350840.012012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232771 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000416 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000373 :DIS : CHARGE DISTANCE ( 0.0005732 for atom 1 spin 1) 0.0002047 :BIG check (qbig,qrms,qtot) 0.191D-03 0.212D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10861 DISTAN 0.770D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.346D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.185D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.297D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0492 Expected 0.0796 Next 0.0682 All 1.0491 :INFO : Bounds 0.587D-01 0.200D+00 0.147D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.717 RED 1.049 PRED 0.080 NEXT 0.068 :INFO : DMIXM and Projections 0.587D-01 0.682D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.183D-03 ANGLE= 55.0 DEGREES :DIRB : |BROYD|= 0.374D-03 |PRATT|= 0.654D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.306 0.000 0.000 155.306 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.442 0.000 0.000 121.442 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.306 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.442 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.442000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE743:743. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85791 *10**21 V / m**2 V20 TOT/SRF= 0.74297 -0.03433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42895 0.00000 0.00000 -0.42895 0.00000 0.00000 0.00000 -0.42895 0.00000 0.00000 -0.42895 0.00000 0.00000 0.00000 0.85791 0.00000 0.00000 0.85791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.93594 *10**21 V / m**2 V20 TOT/SRF= -1.67658 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96797 0.00000 0.00000 0.96797 0.00000 0.00000 0.00000 0.96797 0.00000 0.00000 0.96797 0.00000 0.00000 0.00000 -1.93594 0.00000 0.00000 -1.93594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93456 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 1.07913 0.00000 0.00000 1.07913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38352 *10**21 V / m**2 V20 TOT/SRF= 2.93021 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69176 0.00000 0.00000 -1.69176 0.00000 0.00000 0.00000 -1.69176 0.00000 0.00000 -1.69176 0.00000 0.00000 0.00000 3.38352 0.00000 0.00000 3.38352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.229 0.000 0.000 740.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.749 0.000 0.000 884.749 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586238E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216202E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216202E-02 :DEN : DENSITY INTEGRALS = -19163.381786 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04892 -0.28830 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450133 -3.3450133 -3.3409085 -3.3409085 -3.3351935 :EIG00006: -3.3343215 -1.9699769 -1.9697348 -1.9691579 -1.9691579 :EIG00011: -1.9691010 -1.9691010 -1.9689902 -1.9689703 -1.9681205 :EIG00016: -1.9680750 -1.7318256 -1.7151533 -0.7947269 -0.6966615 :EIG00021: -0.5456394 -0.5456394 -0.5191104 -0.5105753 -0.5105753 :EIG00026: -0.4260409 -0.2543168 -0.1731328 0.2467086 0.2830366 :EIG00031: 0.2856700 0.3035246 0.3035246 0.3386725 0.3386725 :EIG00036: 0.3439329 0.3946197 0.4135256 0.4135256 0.4140191 :EIG00041: 0.4140191 0.4920322 0.5301231 0.5306243 0.5574704 :EIG00046: 0.5574704 0.5725132 0.6798104 0.7547825 0.7547825 :EIG00051: 0.7580743 0.7830912 0.8341247 0.8355218 0.8364984 :EIG00056: 0.8476392 0.8476392 0.8566817 0.8566817 0.8584626 :EIG00061: 0.8619426 0.8664310 0.8664310 0.8737755 0.8822887 :EIG00066: 0.8822887 0.8997228 0.9359927 0.9628495 0.9929213 :EIG00071: 1.0101990 1.0599938 1.0797017 1.0869617 1.0869617 :EIG00076: 1.1075418 1.1075418 1.1827739 1.2506506 1.2506506 :EIG00081: 1.2673702 1.3575466 1.4377999 1.4616435 1.4616435 :EIG00086: 1.5270729 1.5308426 1.5705511 1.5767738 1.5767738 :EIG00091: 1.6784358 1.6784358 1.6930987 1.7609186 1.8689585 :EIG00096: 1.9086421 1.9086421 1.9480368 1.9673774 1.9673774 :EIG00101: 1.9685332 1.9909365 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370310 0.421621 2.00000000 :BAN00039: 39 0.378863 0.441368 2.00000000 :BAN00040: 40 0.401034 0.443193 2.00000000 :BAN00041: 41 0.413544 0.460383 2.00000000 :BAN00042: 42 0.442446 0.496471 2.00000000 :BAN00043: 43 0.452419 0.530126 2.00000000 :BAN00044: 44 0.460548 0.547939 1.98176164 :BAN00045: 45 0.496483 0.558964 1.93238352 :BAN00046: 46 0.498421 0.558964 1.90566923 :BAN00047: 47 0.516222 0.658516 0.09582655 :BAN00048: 48 0.519761 0.681890 0.08435906 :BAN00049: 49 0.595512 0.754782 0.00000000 :BAN00050: 50 0.595968 0.754782 0.00000000 :BAN00051: 51 0.744233 0.834986 0.00000000 :BAN00052: 52 0.783091 0.836195 0.00000000 :BAN00053: 53 0.821875 0.841591 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2931 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.041309 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883488 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421303 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207474 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498945 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357913 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844192151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241811195 Ry :2S 001: 2S -59.165237326 Ry :2PP001: 2P* -50.867546165 Ry :2P 001: 2P -49.950114917 Ry :3S 001: 3S -5.833884475 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.825 0.000 0.000 -584.825 :1S 002: 1S -860.074136239 Ry :2S 002: 2S -108.206353812 Ry :2PP002: 2P* -96.562934255 Ry :2P 002: 2P -93.875646536 Ry :3S 002: 3S -12.963172441 Ry :3PP002: 3P* -9.052129042 Ry :3P 002: 3P -8.683077237 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545774563 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.300 0.000 0.000 -763.300 :1S 004: 1S -2844.676124428 Ry :2S 004: 2S -451.660290847 Ry :2PP004: 2P* -425.874599573 Ry :2P 004: 2P -395.509246527 Ry :3S 004: 3S -95.665083491 Ry :3PP004: 3P* -84.799127050 Ry :3P 004: 3P -78.880638099 Ry :3DD004: 3D* -59.858809301 Ry :3D 004: 3D -58.592649479 Ry :4S 004: 4S -18.370935564 Ry :4PP004: 4P* -14.374125158 Ry :4P 004: 4P -13.116361224 Ry :4DD004: 4D* -6.567940498 Ry :4D 004: 4D -6.349824955 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842117 0.000000 14883.135674 14888.977791 :RTO002: 2 39.260764 0.000000 34991.574832 35030.835597 :RTO003: 3 15.200793 0.000000 304.050006 319.250799 :RTO004: 4 321.196080 0.000000 350518.815842 350840.011922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213034 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000339 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000388 :DIS : CHARGE DISTANCE ( 0.0005529 for atom 1 spin 1) 0.0001954 :BIG check (qbig,qrms,qtot) 0.184D-03 0.204D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10867 DISTAN 0.745D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.334D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.152D+01 :INFO : Block 4 0.287D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.9656 Expected 0.0682 Next 0.0660 All 0.9645 :INFO : Bounds 0.609D-01 0.200D+00 0.152D+01 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 0.966 PRED 0.068 NEXT 0.066 :INFO : DMIXM and Projections 0.609D-01 0.660D-01 :DIRP : |BROYD|= 0.967D-04 |PRATT|= 0.180D-03 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.653D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213466 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.404 0.000 0.000 155.404 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.449 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.404 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.449000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE744:744. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85790 *10**21 V / m**2 V20 TOT/SRF= 0.74296 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42895 0.00000 0.00000 -0.42895 0.00000 0.00000 0.00000 -0.42895 0.00000 0.00000 -0.42895 0.00000 0.00000 0.00000 0.85790 0.00000 0.00000 0.85790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.93421 *10**21 V / m**2 V20 TOT/SRF= -1.67508 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96711 0.00000 0.00000 0.96711 0.00000 0.00000 0.00000 0.96711 0.00000 0.00000 0.96711 0.00000 0.00000 0.00000 -1.93421 0.00000 0.00000 -1.93421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38312 *10**21 V / m**2 V20 TOT/SRF= 2.92987 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69156 0.00000 0.00000 -1.69156 0.00000 0.00000 0.00000 -1.69156 0.00000 0.00000 -1.69156 0.00000 0.00000 0.00000 3.38312 0.00000 0.00000 3.38312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.313 0.000 0.000 740.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.709 0.000 0.000 884.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653772E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653772E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :DEN : DENSITY INTEGRALS = -19163.382094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04892 -0.28830 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450108 -3.3450108 -3.3409061 -3.3409061 -3.3351930 :EIG00006: -3.3343209 -1.9699783 -1.9697362 -1.9691597 -1.9691597 :EIG00011: -1.9691028 -1.9691028 -1.9689917 -1.9689718 -1.9681223 :EIG00016: -1.9680769 -1.7318247 -1.7151523 -0.7947270 -0.6966620 :EIG00021: -0.5456388 -0.5456388 -0.5191095 -0.5105747 -0.5105747 :EIG00026: -0.4260404 -0.2543168 -0.1731330 0.2467086 0.2830367 :EIG00031: 0.2856697 0.3035245 0.3035245 0.3386732 0.3386732 :EIG00036: 0.3439336 0.3946217 0.4135254 0.4135254 0.4140196 :EIG00041: 0.4140196 0.4920330 0.5301256 0.5306250 0.5574714 :EIG00046: 0.5574714 0.5725156 0.6798105 0.7547829 0.7547829 :EIG00051: 0.7580749 0.7830921 0.8341262 0.8355229 0.8364986 :EIG00056: 0.8476406 0.8476406 0.8566832 0.8566832 0.8584640 :EIG00061: 0.8619438 0.8664327 0.8664327 0.8737770 0.8822903 :EIG00066: 0.8822903 0.8997231 0.9359941 0.9628501 0.9929222 :EIG00071: 1.0101994 1.0599943 1.0797018 1.0869621 1.0869621 :EIG00076: 1.1075422 1.1075422 1.1827737 1.2506508 1.2506508 :EIG00081: 1.2673703 1.3575471 1.4378000 1.4616436 1.4616436 :EIG00086: 1.5270735 1.5308423 1.5705513 1.5767743 1.5767743 :EIG00091: 1.6784357 1.6784357 1.6930991 1.7609192 1.8689584 :EIG00096: 1.9086423 1.9086423 1.9480376 1.9673774 1.9673774 :EIG00101: 1.9685337 1.9909374 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370310 0.421621 2.00000000 :BAN00039: 39 0.378863 0.441369 2.00000000 :BAN00040: 40 0.401034 0.443194 2.00000000 :BAN00041: 41 0.413544 0.460384 2.00000000 :BAN00042: 42 0.442447 0.496472 2.00000000 :BAN00043: 43 0.452419 0.530128 2.00000000 :BAN00044: 44 0.460548 0.547940 1.98176268 :BAN00045: 45 0.496485 0.558965 1.93238298 :BAN00046: 46 0.498422 0.558965 1.90567068 :BAN00047: 47 0.516223 0.658517 0.09582545 :BAN00048: 48 0.519763 0.681890 0.08435822 :BAN00049: 49 0.595513 0.754783 0.00000000 :BAN00050: 50 0.595970 0.754783 0.00000000 :BAN00051: 51 0.744234 0.834987 0.00000000 :BAN00052: 52 0.783092 0.836196 0.00000000 :BAN00053: 53 0.821876 0.841592 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2931 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.040705 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883551 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207478 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498943 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357900 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844174145 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241804645 Ry :2S 001: 2S -59.165233645 Ry :2PP001: 2P* -50.867542100 Ry :2P 001: 2P -49.950110887 Ry :3S 001: 3S -5.833882644 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.899 0.000 0.000 -584.899 :1S 002: 1S -860.074139965 Ry :2S 002: 2S -108.206356868 Ry :2PP002: 2P* -96.562937433 Ry :2P 002: 2P -93.875649699 Ry :3S 002: 3S -12.963174169 Ry :3PP002: 3P* -9.052130768 Ry :3P 002: 3P -8.683078943 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776606 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.260 0.000 0.000 -763.260 :1S 004: 1S -2844.676119773 Ry :2S 004: 2S -451.660286562 Ry :2PP004: 2P* -425.874595203 Ry :2P 004: 2P -395.509242188 Ry :3S 004: 3S -95.665079997 Ry :3PP004: 3P* -84.799123516 Ry :3P 004: 3P -78.880634608 Ry :3DD004: 3D* -59.858805696 Ry :3D 004: 3D -58.592645890 Ry :4S 004: 4S -18.370933149 Ry :4PP004: 4P* -14.374122787 Ry :4P 004: 4P -13.116358916 Ry :4DD004: 4D* -6.567938310 Ry :4D 004: 4D -6.349822788 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842109 0.000000 14883.134622 14888.976731 :RTO002: 2 39.260789 0.000000 34991.574511 35030.835300 :RTO003: 3 15.200799 0.000000 304.050010 319.250808 :RTO004: 4 321.196007 0.000000 350518.815584 350840.011592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213069 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213466 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001483 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000302 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0005405 for atom 1 spin 1) 0.0001898 :BIG check (qbig,qrms,qtot) 0.180D-03 0.199D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10871 DISTAN 0.733D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.329D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.509D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.281D+01 :INFO : Block 5 0.200D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 0.9839 Expected 0.0660 Next 0.0597 All 0.9840 :INFO : Bounds 0.619D-01 0.200D+00 0.167D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 0.984 PRED 0.066 NEXT 0.060 :INFO : DMIXM and Projections 0.619D-01 0.597D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.177D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.653D-03 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.414 0.000 0.000 155.414 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.449 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.414 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.414000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.449000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE745:745. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85894 *10**21 V / m**2 V20 TOT/SRF= 0.74387 -0.03433 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42947 0.00000 0.00000 -0.42947 0.00000 0.00000 0.00000 -0.42947 0.00000 0.00000 -0.42947 0.00000 0.00000 0.00000 0.85894 0.00000 0.00000 0.85894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.93135 *10**21 V / m**2 V20 TOT/SRF= -1.67259 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96567 0.00000 0.00000 0.96567 0.00000 0.00000 0.00000 0.96567 0.00000 0.00000 0.96567 0.00000 0.00000 0.00000 -1.93135 0.00000 0.00000 -1.93135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07901 *10**21 V / m**2 V20 TOT/SRF= 0.93445 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 1.07901 0.00000 0.00000 1.07901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38271 *10**21 V / m**2 V20 TOT/SRF= 2.92952 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69136 0.00000 0.00000 -1.69136 0.00000 0.00000 0.00000 -1.69136 0.00000 0.00000 -1.69136 0.00000 0.00000 0.00000 3.38271 0.00000 0.00000 3.38271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.176 0.000 0.000 740.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.553 0.000 0.000 884.553 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586870E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653787E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216189E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216189E-02 :DEN : DENSITY INTEGRALS = -19163.383234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450044 -3.3450044 -3.3408996 -3.3408996 -3.3351960 :EIG00006: -3.3343240 -1.9699799 -1.9697378 -1.9691615 -1.9691615 :EIG00011: -1.9691047 -1.9691047 -1.9689933 -1.9689734 -1.9681244 :EIG00016: -1.9680789 -1.7318216 -1.7151492 -0.7947256 -0.6966610 :EIG00021: -0.5456368 -0.5456368 -0.5191066 -0.5105727 -0.5105727 :EIG00026: -0.4260379 -0.2543150 -0.1731326 0.2467098 0.2830368 :EIG00031: 0.2856702 0.3035257 0.3035257 0.3386741 0.3386741 :EIG00036: 0.3439369 0.3946286 0.4135267 0.4135267 0.4140210 :EIG00041: 0.4140210 0.4920317 0.5301329 0.5306236 0.5574728 :EIG00046: 0.5574728 0.5725228 0.6798110 0.7547828 0.7547828 :EIG00051: 0.7580755 0.7830941 0.8341315 0.8355270 0.8364999 :EIG00056: 0.8476457 0.8476457 0.8566883 0.8566883 0.8584689 :EIG00061: 0.8619483 0.8664384 0.8664384 0.8737824 0.8822958 :EIG00066: 0.8822958 0.8997237 0.9359986 0.9628519 0.9929245 :EIG00071: 1.0102006 1.0599955 1.0797018 1.0869639 1.0869639 :EIG00076: 1.1075440 1.1075440 1.1827737 1.2506517 1.2506517 :EIG00081: 1.2673706 1.3575490 1.4378001 1.4616447 1.4616447 :EIG00086: 1.5270755 1.5308418 1.5705517 1.5767755 1.5767755 :EIG00091: 1.6784360 1.6784360 1.6931016 1.7609197 1.8689585 :EIG00096: 1.9086429 1.9086429 1.9480381 1.9673775 1.9673775 :EIG00101: 1.9685349 1.9909405 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441370 2.00000000 :BAN00040: 40 0.401035 0.443196 2.00000000 :BAN00041: 41 0.413545 0.460389 2.00000000 :BAN00042: 42 0.442450 0.496471 2.00000000 :BAN00043: 43 0.452420 0.530135 2.00000000 :BAN00044: 44 0.460549 0.547938 1.98176854 :BAN00045: 45 0.496490 0.558966 1.93240783 :BAN00046: 46 0.498425 0.558966 1.90565209 :BAN00047: 47 0.516228 0.658518 0.09582022 :BAN00048: 48 0.519766 0.681891 0.08435131 :BAN00049: 49 0.595517 0.754783 0.00000000 :BAN00050: 50 0.595973 0.754783 0.00000000 :BAN00051: 51 0.744234 0.834992 0.00000000 :BAN00052: 52 0.783094 0.836201 0.00000000 :BAN00053: 53 0.821879 0.841597 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2930 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.037787 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883665 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207513 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498939 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357763 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844061240 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241798743 Ry :2S 001: 2S -59.165229624 Ry :2PP001: 2P* -50.867537817 Ry :2P 001: 2P -49.950106630 Ry :3S 001: 3S -5.833879417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.852 0.000 0.000 -584.852 :1S 002: 1S -860.074145452 Ry :2S 002: 2S -108.206361446 Ry :2PP002: 2P* -96.562942196 Ry :2P 002: 2P -93.875654440 Ry :3S 002: 3S -12.963176099 Ry :3PP002: 3P* -9.052132683 Ry :3P 002: 3P -8.683080811 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775037 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.117 0.000 0.000 -763.117 :1S 004: 1S -2844.676103659 Ry :2S 004: 2S -451.660271672 Ry :2PP004: 2P* -425.874580045 Ry :2P 004: 2P -395.509227125 Ry :3S 004: 3S -95.665067615 Ry :3PP004: 3P* -84.799111005 Ry :3P 004: 3P -78.880622241 Ry :3DD004: 3D* -59.858792964 Ry :3D 004: 3D -58.592633207 Ry :4S 004: 4S -18.370924482 Ry :4PP004: 4P* -14.374114281 Ry :4P 004: 4P -13.116350636 Ry :4DD004: 4D* -6.567930478 Ry :4D 004: 4D -6.349815031 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842089 0.000000 14883.133488 14888.975578 :RTO002: 2 39.260791 0.000000 34991.574165 35030.834956 :RTO003: 3 15.200798 0.000000 304.050011 319.250809 :RTO004: 4 321.195769 0.000000 350518.814775 350840.010544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141935 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213078 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0005217 for atom 1 spin 1) 0.0001845 :BIG check (qbig,qrms,qtot) 0.174D-03 0.192D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10875 DISTAN 0.706D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.319D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.143D+01 :INFO : Block 4 0.275D+01 :INFO : Block 5 0.198D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9669 Expected 0.0597 Next 0.0599 All 0.9692 :INFO : Bounds 0.638D-01 0.200D+00 0.167D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 3.527 RED 0.967 PRED 0.060 NEXT 0.060 :INFO : DMIXM and Projections 0.638D-01 0.599D-01 :DIRP : |BROYD|= 0.276D-04 |PRATT|= 0.173D-03 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.743D-04 |PRATT|= 0.652D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.324 0.000 0.000 155.324 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.436 0.000 0.000 121.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.324 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.436000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE746:746. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85948 *10**21 V / m**2 V20 TOT/SRF= 0.74433 -0.03432 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42974 0.00000 0.00000 -0.42974 0.00000 0.00000 0.00000 -0.42974 0.00000 0.00000 -0.42974 0.00000 0.00000 0.00000 0.85948 0.00000 0.00000 0.85948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.93103 *10**21 V / m**2 V20 TOT/SRF= -1.67232 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96552 0.00000 0.00000 0.96552 0.00000 0.00000 0.00000 0.96552 0.00000 0.00000 0.96552 0.00000 0.00000 0.00000 -1.93103 0.00000 0.00000 -1.93103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07899 *10**21 V / m**2 V20 TOT/SRF= 0.93443 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 1.07899 0.00000 0.00000 1.07899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38251 *10**21 V / m**2 V20 TOT/SRF= 2.92934 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69125 0.00000 0.00000 -1.69125 0.00000 0.00000 0.00000 -1.69125 0.00000 0.00000 -1.69125 0.00000 0.00000 0.00000 3.38251 0.00000 0.00000 3.38251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.159 0.000 0.000 740.159 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.556 0.000 0.000 884.556 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586953E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586953E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216192E-02 :DEN : DENSITY INTEGRALS = -19163.383291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28829 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450023 -3.3450023 -3.3408976 -3.3408976 -3.3351965 :EIG00006: -3.3343244 -1.9699788 -1.9697367 -1.9691605 -1.9691605 :EIG00011: -1.9691036 -1.9691036 -1.9689923 -1.9689724 -1.9681233 :EIG00016: -1.9680779 -1.7318222 -1.7151498 -0.7947260 -0.6966613 :EIG00021: -0.5456375 -0.5456375 -0.5191071 -0.5105734 -0.5105734 :EIG00026: -0.4260383 -0.2543141 -0.1731318 0.2467099 0.2830373 :EIG00031: 0.2856697 0.3035253 0.3035253 0.3386748 0.3386748 :EIG00036: 0.3439380 0.3946308 0.4135264 0.4135264 0.4140218 :EIG00041: 0.4140218 0.4920317 0.5301353 0.5306236 0.5574736 :EIG00046: 0.5574736 0.5725251 0.6798112 0.7547831 0.7547831 :EIG00051: 0.7580750 0.7830935 0.8341309 0.8355283 0.8365001 :EIG00056: 0.8476450 0.8476450 0.8566877 0.8566877 0.8584682 :EIG00061: 0.8619479 0.8664379 0.8664379 0.8737819 0.8822951 :EIG00066: 0.8822951 0.8997230 0.9359982 0.9628515 0.9929241 :EIG00071: 1.0101999 1.0599957 1.0797016 1.0869641 1.0869641 :EIG00076: 1.1075439 1.1075439 1.1827735 1.2506518 1.2506518 :EIG00081: 1.2673703 1.3575493 1.4378004 1.4616448 1.4616448 :EIG00086: 1.5270763 1.5308415 1.5705522 1.5767759 1.5767759 :EIG00091: 1.6784358 1.6784358 1.6931025 1.7609197 1.8689585 :EIG00096: 1.9086430 1.9086430 1.9480377 1.9673776 1.9673776 :EIG00101: 1.9685349 1.9909406 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370313 0.421625 2.00000000 :BAN00039: 39 0.378867 0.441371 2.00000000 :BAN00040: 40 0.401035 0.443197 2.00000000 :BAN00041: 41 0.413545 0.460391 2.00000000 :BAN00042: 42 0.442451 0.496471 2.00000000 :BAN00043: 43 0.452421 0.530138 2.00000000 :BAN00044: 44 0.460549 0.547938 1.98177009 :BAN00045: 45 0.496492 0.558967 1.93240732 :BAN00046: 46 0.498426 0.558967 1.90565406 :BAN00047: 47 0.516229 0.658518 0.09581895 :BAN00048: 48 0.519767 0.681892 0.08434957 :BAN00049: 49 0.595518 0.754783 0.00000000 :BAN00050: 50 0.595975 0.754783 0.00000000 :BAN00051: 51 0.744234 0.834991 0.00000000 :BAN00052: 52 0.783094 0.836201 0.00000000 :BAN00053: 53 0.821879 0.841596 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63117 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048741 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2012 0.0260 2.1173 4.3040 0.0000 1.3089 1.2930 1.1579 2.4413 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1293 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.037036 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883689 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207515 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498940 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357730 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844015226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241797403 Ry :2S 001: 2S -59.165228566 Ry :2PP001: 2P* -50.867536727 Ry :2P 001: 2P -49.950105542 Ry :3S 001: 3S -5.833878232 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.850 0.000 0.000 -584.850 :1S 002: 1S -860.074144287 Ry :2S 002: 2S -108.206360301 Ry :2PP002: 2P* -96.562941048 Ry :2P 002: 2P -93.875653292 Ry :3S 002: 3S -12.963175031 Ry :3PP002: 3P* -9.052131619 Ry :3P 002: 3P -8.683079750 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545774979 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.118 0.000 0.000 -763.118 :1S 004: 1S -2844.676104217 Ry :2S 004: 2S -451.660272245 Ry :2PP004: 2P* -425.874580614 Ry :2P 004: 2P -395.509227695 Ry :3S 004: 3S -95.665068220 Ry :3PP004: 3P* -84.799111609 Ry :3P 004: 3P -78.880622846 Ry :3DD004: 3D* -59.858793565 Ry :3D 004: 3D -58.592633808 Ry :4S 004: 4S -18.370925111 Ry :4PP004: 4P* -14.374114909 Ry :4P 004: 4P -13.116351265 Ry :4DD004: 4D* -6.567931107 Ry :4D 004: 4D -6.349815660 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842083 0.000000 14883.133372 14888.975455 :RTO002: 2 39.260774 0.000000 34991.574109 35030.834883 :RTO003: 3 15.200796 0.000000 304.050011 319.250808 :RTO004: 4 321.195780 0.000000 350518.814750 350840.010531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213075 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000302 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0005164 for atom 1 spin 1) 0.0001829 :BIG check (qbig,qrms,qtot) 0.172D-03 0.190D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10876 DISTAN 0.699D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.316D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9901 Expected 0.0599 Next 0.0508 All 0.9903 :INFO : Bounds 0.645D-01 0.200D+00 0.197D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 3.475 RED 0.990 PRED 0.060 NEXT 0.051 :INFO : DMIXM and Projections 0.645D-01 0.508D-01 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.171D-03 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 0.672D-03 |PRATT|= 0.651D-03 ANGLE= 36.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471748 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232730 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456024 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.309 0.000 0.000 155.309 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.438 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.309 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.309000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.438000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE747:747. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.86465 *10**21 V / m**2 V20 TOT/SRF= 0.74880 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43232 0.00000 0.00000 -0.43232 0.00000 0.00000 0.00000 -0.43232 0.00000 0.00000 -0.43232 0.00000 0.00000 0.00000 0.86465 0.00000 0.00000 0.86465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.92953 *10**21 V / m**2 V20 TOT/SRF= -1.67102 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96476 0.00000 0.00000 0.96476 0.00000 0.00000 0.00000 0.96476 0.00000 0.00000 0.96476 0.00000 0.00000 0.00000 -1.92953 0.00000 0.00000 -1.92953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.38036 *10**21 V / m**2 V20 TOT/SRF= 2.92748 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69018 0.00000 0.00000 -1.69018 0.00000 0.00000 0.00000 -1.69018 0.00000 0.00000 -1.69018 0.00000 0.00000 0.00000 3.38036 0.00000 0.00000 3.38036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.196 0.000 0.000 740.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.686 0.000 0.000 884.686 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587731E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653825E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653825E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216235E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216235E-02 :DEN : DENSITY INTEGRALS = -19163.382991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04889 -0.28827 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449854 -3.3449854 -3.3408807 -3.3408807 -3.3351995 :EIG00006: -3.3343275 -1.9699680 -1.9697258 -1.9691496 -1.9691496 :EIG00011: -1.9690927 -1.9690927 -1.9689815 -1.9689616 -1.9681124 :EIG00016: -1.9680670 -1.7318306 -1.7151582 -0.7947314 -0.6966664 :EIG00021: -0.5456458 -0.5456458 -0.5191136 -0.5105818 -0.5105818 :EIG00026: -0.4260436 -0.2543063 -0.1731250 0.2467095 0.2830429 :EIG00031: 0.2856640 0.3035201 0.3035201 0.3386800 0.3386800 :EIG00036: 0.3439466 0.3946491 0.4135225 0.4135225 0.4140289 :EIG00041: 0.4140289 0.4920326 0.5301549 0.5306244 0.5574804 :EIG00046: 0.5574804 0.5725436 0.6798131 0.7547864 0.7547864 :EIG00051: 0.7580699 0.7830865 0.8341205 0.8355386 0.8365011 :EIG00056: 0.8476344 0.8476344 0.8566785 0.8566785 0.8584581 :EIG00061: 0.8619410 0.8664282 0.8664282 0.8737729 0.8822843 :EIG00066: 0.8822843 0.8997159 0.9359908 0.9628460 0.9929182 :EIG00071: 1.0101922 1.0599962 1.0796998 1.0869654 1.0869654 :EIG00076: 1.1075411 1.1075411 1.1827716 1.2506516 1.2506516 :EIG00081: 1.2673668 1.3575517 1.4378037 1.4616456 1.4616456 :EIG00086: 1.5270835 1.5308389 1.5705567 1.5767787 1.5767787 :EIG00091: 1.6784339 1.6784339 1.6931095 1.7609190 1.8689587 :EIG00096: 1.9086441 1.9086441 1.9480336 1.9673783 1.9673783 :EIG00101: 1.9685335 1.9909398 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370319 0.421635 2.00000000 :BAN00039: 39 0.378876 0.441377 2.00000000 :BAN00040: 40 0.401031 0.443204 2.00000000 :BAN00041: 41 0.413541 0.460404 2.00000000 :BAN00042: 42 0.442459 0.496472 2.00000000 :BAN00043: 43 0.452425 0.530157 2.00000000 :BAN00044: 44 0.460553 0.547939 1.98178226 :BAN00045: 45 0.496507 0.558974 1.93237670 :BAN00046: 46 0.498435 0.558974 1.90569662 :BAN00047: 47 0.516242 0.658523 0.09580881 :BAN00048: 48 0.519776 0.681895 0.08433561 :BAN00049: 49 0.595530 0.754786 0.00000000 :BAN00050: 50 0.595986 0.754786 0.00000000 :BAN00051: 51 0.744236 0.834982 0.00000000 :BAN00052: 52 0.783086 0.836190 0.00000000 :BAN00053: 53 0.821871 0.841587 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4213 6.2011 0.0260 2.1173 4.3040 0.0000 1.3089 1.2929 1.1579 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3594 0.3961 6.1292 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 1.030978 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5867 0.3954 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.883859 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421306 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207514 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498959 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357494 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843648312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241786143 Ry :2S 001: 2S -59.165219815 Ry :2PP001: 2P* -50.867527703 Ry :2P 001: 2P -49.950096543 Ry :3S 001: 3S -5.833868200 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.931 0.000 0.000 -584.931 :1S 002: 1S -860.074130082 Ry :2S 002: 2S -108.206346707 Ry :2PP002: 2P* -96.562927327 Ry :2P 002: 2P -93.875639588 Ry :3S 002: 3S -12.963163830 Ry :3PP002: 3P* -9.052120469 Ry :3P 002: 3P -8.683068660 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545777413 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.231 0.000 0.000 -763.231 :1S 004: 1S -2844.676121785 Ry :2S 004: 2S -451.660289018 Ry :2PP004: 2P* -425.874597555 Ry :2P 004: 2P -395.509244577 Ry :3S 004: 3S -95.665083421 Ry :3PP004: 3P* -84.799126892 Ry :3P 004: 3P -78.880638035 Ry :3DD004: 3D* -59.858808987 Ry :3D 004: 3D -58.592649200 Ry :4S 004: 4S -18.370937694 Ry :4PP004: 4P* -14.374127370 Ry :4P 004: 4P -13.116363557 Ry :4DD004: 4D* -6.567943057 Ry :4D 004: 4D -6.349827553 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842029 0.000000 14883.132630 14888.974658 :RTO002: 2 39.260616 0.000000 34991.573667 35030.834283 :RTO003: 3 15.200787 0.000000 304.050010 319.250797 :RTO004: 4 321.196061 0.000000 350518.815126 350840.011188 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213063 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964481 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471748 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232730 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004731 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0004731 for atom 1 spin 1) 0.0001690 :BIG check (qbig,qrms,qtot) 0.158D-03 0.175D-03 0.169D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.638D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.288D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.143D+01 :INFO : Block 4 0.271D+01 :INFO : Block 5 0.279D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9122 Expected 0.0508 Next 0.2495 All 0.9119 :INFO : Bounds 0.707D-01 0.200D+00 0.401D+00 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 3.581 RED 0.912 PRED 0.051 NEXT 0.249 :INFO : DMIXM and Projections 0.707D-01 0.249D+00 :DIRP : |BROYD|= 0.232D-02 |PRATT|= 0.176D-03 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.611D-02 |PRATT|= 0.652D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.265 0.000 0.000 155.265 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.455 0.000 0.000 121.455 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.265 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.455 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.265000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.455000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE748:748. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55293E+00 :EFG001: EFG = 0.90745 *10**21 V / m**2 V20 TOT/SRF= 0.78587 -0.03404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45373 0.00000 0.00000 -0.45373 0.00000 0.00000 0.00000 -0.45373 0.00000 0.00000 -0.45373 0.00000 0.00000 0.00000 0.90745 0.00000 0.00000 0.90745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.90431 *10**21 V / m**2 V20 TOT/SRF= -1.64918 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95216 0.00000 0.00000 0.95216 0.00000 0.00000 0.00000 0.95216 0.00000 0.00000 0.95216 0.00000 0.00000 0.00000 -1.90431 0.00000 0.00000 -1.90431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07787 *10**21 V / m**2 V20 TOT/SRF= 0.93346 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 -0.53894 0.00000 0.00000 -0.53894 0.00000 0.00000 0.00000 1.07787 0.00000 0.00000 1.07787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89435E-01 :EFG004: EFG = 3.36542 *10**21 V / m**2 V20 TOT/SRF= 2.91454 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68271 0.00000 0.00000 -1.68271 0.00000 0.00000 0.00000 -1.68271 0.00000 0.00000 -1.68271 0.00000 0.00000 0.00000 3.36542 0.00000 0.00000 3.36542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.494 0.000 0.000 740.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.965 0.000 0.000 884.965 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3596138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3596138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654204E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216437E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216437E-02 :DEN : DENSITY INTEGRALS = -19163.384926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04870 -0.28808 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96919 -0.63478 v5,v5c,v5x 0.33441 0.96919 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448193 -3.3448193 -3.3407145 -3.3407145 -3.3352329 :EIG00006: -3.3343610 -1.9699024 -1.9696603 -1.9690859 -1.9690859 :EIG00011: -1.9690290 -1.9690290 -1.9689167 -1.9688968 -1.9680500 :EIG00016: -1.9680046 -1.7318751 -1.7152027 -0.7947661 -0.6967023 :EIG00021: -0.5456928 -0.5456928 -0.5191463 -0.5106294 -0.5106294 :EIG00026: -0.4260717 -0.2542486 -0.1730786 0.2467129 0.2830840 :EIG00031: 0.2856246 0.3034866 0.3034866 0.3387209 0.3387209 :EIG00036: 0.3440263 0.3948202 0.4134972 0.4134972 0.4140831 :EIG00041: 0.4140831 0.4920350 0.5303432 0.5306272 0.5575371 :EIG00046: 0.5575371 0.5727230 0.6798295 0.7548114 0.7548114 :EIG00051: 0.7580387 0.7830449 0.8340684 0.8356350 0.8365110 :EIG00056: 0.8475805 0.8475805 0.8566332 0.8566332 0.8584067 :EIG00061: 0.8619095 0.8663824 0.8663824 0.8737309 0.8822299 :EIG00066: 0.8822299 0.8996724 0.9359559 0.9628170 0.9928829 :EIG00071: 1.0101460 1.0600044 1.0796871 1.0869825 1.0869825 :EIG00076: 1.1075279 1.1075279 1.1827584 1.2506542 1.2506542 :EIG00081: 1.2673411 1.3575779 1.4378289 1.4616569 1.4616569 :EIG00086: 1.5271412 1.5308200 1.5705850 1.5768026 1.5768026 :EIG00091: 1.6784224 1.6784224 1.6931665 1.7609176 1.8689588 :EIG00096: 1.9086519 1.9086519 1.9480087 1.9673844 1.9673844 :EIG00101: 1.9685297 1.9909489 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370373 0.421698 2.00000000 :BAN00039: 39 0.378954 0.441428 2.00000000 :BAN00040: 40 0.401007 0.443264 2.00000000 :BAN00041: 41 0.413515 0.460529 2.00000000 :BAN00042: 42 0.442534 0.496475 2.00000000 :BAN00043: 43 0.452464 0.530346 2.00000000 :BAN00044: 44 0.460590 0.547944 1.98190060 :BAN00045: 45 0.496648 0.559030 1.93234522 :BAN00046: 46 0.498520 0.559030 1.90585398 :BAN00047: 47 0.516366 0.658564 0.09570478 :BAN00048: 48 0.519860 0.681923 0.08419542 :BAN00049: 49 0.595635 0.754811 0.00000000 :BAN00050: 50 0.596091 0.754811 0.00000000 :BAN00051: 51 0.744256 0.834937 0.00000000 :BAN00052: 52 0.783045 0.836138 0.00000000 :BAN00053: 53 0.821829 0.841537 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4213 6.2006 0.0260 2.1173 4.3040 0.0000 1.3093 1.2921 1.1574 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3962 6.1287 0.4816 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.970036 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5868 0.3954 0.0571 0.4685 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885709 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207564 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499068 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.355523 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840457167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7756855082 = 26.2153542992 sum_i Sigma_oo(i)*n(i)/2= 82.1422598053 *n/2= 82.2153783059 :EORB -0.652622861162 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241678227 Ry :2S 001: 2S -59.165126550 Ry :2PP001: 2P* -50.867432660 Ry :2P 001: 2P -49.950001672 Ry :3S 001: 3S -5.833769199 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.672 0.000 0.000 -585.672 :1S 002: 1S -860.074054685 Ry :2S 002: 2S -108.206273108 Ry :2PP002: 2P* -96.562853366 Ry :2P 002: 2P -93.875565694 Ry :3S 002: 3S -12.963098265 Ry :3PP002: 3P* -9.052055178 Ry :3P 002: 3P -8.683003611 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545805756 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.407 0.000 0.000 -763.407 :1S 004: 1S -2844.676196155 Ry :2S 004: 2S -451.660360674 Ry :2PP004: 2P* -425.874669736 Ry :2P 004: 2P -395.509316571 Ry :3S 004: 3S -95.665150326 Ry :3PP004: 3P* -84.799194053 Ry :3P 004: 3P -78.880704902 Ry :3DD004: 3D* -59.858876561 Ry :3D 004: 3D -58.592716681 Ry :4S 004: 4S -18.370995828 Ry :4PP004: 4P* -14.374185078 Ry :4P 004: 4P -13.116420686 Ry :4DD004: 4D* -6.567998982 Ry :4D 004: 4D -6.349883281 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841592 0.000000 14883.119960 14888.961551 :RTO002: 2 39.259614 0.000000 34991.568240 35030.827854 :RTO003: 3 15.200766 0.000000 304.050029 319.250795 :RTO004: 4 321.197227 0.000000 350518.814948 350840.012175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472857 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213272 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000311 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000551 :DIS : CHARGE DISTANCE ( 0.0000757 for atom 2 spin 1) 0.0000574 :BIG check (qbig,qrms,qtot) 0.252D-04 0.423D-04 0.574D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10953 DISTAN 0.296D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.541D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.3536 Expected 0.2495 Next 0.9809 All 0.2159 :INFO : Bounds 0.141D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.319 RED 0.354 PRED 0.249 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.187D-03 |PRATT|= 0.109D-03 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.202D-03 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455910 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.822 0.000 0.000 154.822 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.558 0.000 0.000 121.558 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.822 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.558 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.822000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.558000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE749:749. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55294E+00 :EFG001: EFG = 0.90857 *10**21 V / m**2 V20 TOT/SRF= 0.78685 -0.03402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45429 0.00000 0.00000 -0.45429 0.00000 0.00000 0.00000 -0.45429 0.00000 0.00000 -0.45429 0.00000 0.00000 0.00000 0.90857 0.00000 0.00000 0.90857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.90765 *10**21 V / m**2 V20 TOT/SRF= -1.65207 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95383 0.00000 0.00000 0.95383 0.00000 0.00000 0.00000 0.95383 0.00000 0.00000 0.95383 0.00000 0.00000 0.00000 -1.90765 0.00000 0.00000 -1.90765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07792 *10**21 V / m**2 V20 TOT/SRF= 0.93350 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53896 0.00000 0.00000 -0.53896 0.00000 0.00000 0.00000 -0.53896 0.00000 0.00000 -0.53896 0.00000 0.00000 0.00000 1.07792 0.00000 0.00000 1.07792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89436E-01 :EFG004: EFG = 3.36597 *10**21 V / m**2 V20 TOT/SRF= 2.91501 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68298 0.00000 0.00000 -1.68298 0.00000 0.00000 0.00000 -1.68298 0.00000 0.00000 -1.68298 0.00000 0.00000 0.00000 3.36597 0.00000 0.00000 3.36597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.163 0.000 0.000 740.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.874 0.000 0.000 884.874 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3987920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3595866E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654122E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654122E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216409E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216409E-02 :DEN : DENSITY INTEGRALS = -19163.384397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28807 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04870 -0.28807 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96919 -0.63478 v5,v5c,v5x 0.33441 0.96919 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448218 -3.3448218 -3.3407170 -3.3407170 -3.3352356 :EIG00006: -3.3343637 -1.9699145 -1.9696724 -1.9690974 -1.9690974 :EIG00011: -1.9690405 -1.9690405 -1.9689287 -1.9689088 -1.9680614 :EIG00016: -1.9680160 -1.7318723 -1.7151998 -0.7947675 -0.6967052 :EIG00021: -0.5456908 -0.5456908 -0.5191441 -0.5106271 -0.5106271 :EIG00026: -0.4260710 -0.2542505 -0.1730823 0.2467112 0.2830822 :EIG00031: 0.2856224 0.3034848 0.3034848 0.3387186 0.3387186 :EIG00036: 0.3440255 0.3948196 0.4134950 0.4134950 0.4140810 :EIG00041: 0.4140810 0.4920328 0.5303419 0.5306242 0.5575357 :EIG00046: 0.5575357 0.5727213 0.6798272 0.7548081 0.7548081 :EIG00051: 0.7580387 0.7830461 0.8340722 0.8356344 0.8365110 :EIG00056: 0.8475847 0.8475847 0.8566371 0.8566371 0.8584108 :EIG00061: 0.8619130 0.8663868 0.8663868 0.8737343 0.8822343 :EIG00066: 0.8822343 0.8996732 0.9359591 0.9628175 0.9928840 :EIG00071: 1.0101472 1.0600046 1.0796854 1.0869825 1.0869825 :EIG00076: 1.1075286 1.1075286 1.1827580 1.2506530 1.2506530 :EIG00081: 1.2673405 1.3575773 1.4378262 1.4616566 1.4616566 :EIG00086: 1.5271398 1.5308206 1.5705836 1.5768028 1.5768028 :EIG00091: 1.6784211 1.6784211 1.6931675 1.7609165 1.8689597 :EIG00096: 1.9086524 1.9086524 1.9480069 1.9673829 1.9673829 :EIG00101: 1.9685292 1.9909488 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370372 0.421695 2.00000000 :BAN00039: 39 0.378952 0.441427 2.00000000 :BAN00040: 40 0.401004 0.443263 2.00000000 :BAN00041: 41 0.413512 0.460528 2.00000000 :BAN00042: 42 0.442534 0.496473 2.00000000 :BAN00043: 43 0.452461 0.530344 2.00000000 :BAN00044: 44 0.460587 0.547941 1.98190288 :BAN00045: 45 0.496647 0.559029 1.93234343 :BAN00046: 46 0.498518 0.559029 1.90585685 :BAN00047: 47 0.516365 0.658561 0.09570324 :BAN00048: 48 0.519858 0.681921 0.08419360 :BAN00049: 49 0.595633 0.754808 0.00000000 :BAN00050: 50 0.596089 0.754808 0.00000000 :BAN00051: 51 0.744253 0.834940 0.00000000 :BAN00052: 52 0.783046 0.836142 0.00000000 :BAN00053: 53 0.821832 0.841541 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1993 0.0260 2.1174 4.3040 0.0000 1.3115 1.2891 1.1590 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3962 6.1275 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.894941 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5872 0.3955 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.893371 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421408 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208985 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499165 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.365450 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839482784 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241701847 Ry :2S 001: 2S -59.165140434 Ry :2PP001: 2P* -50.867447919 Ry :2P 001: 2P -49.950016804 Ry :3S 001: 3S -5.833771987 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.424 0.000 0.000 -585.424 :1S 002: 1S -860.074070979 Ry :2S 002: 2S -108.206288386 Ry :2PP002: 2P* -96.562868810 Ry :2P 002: 2P -93.875581111 Ry :3S 002: 3S -12.963110578 Ry :3PP002: 3P* -9.052067393 Ry :3P 002: 3P -8.683015742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545811369 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.337 0.000 0.000 -763.337 :1S 004: 1S -2844.676187186 Ry :2S 004: 2S -451.660352135 Ry :2PP004: 2P* -425.874661112 Ry :2P 004: 2P -395.509307977 Ry :3S 004: 3S -95.665142608 Ry :3PP004: 3P* -84.799186290 Ry :3P 004: 3P -78.880697192 Ry :3DD004: 3D* -59.858868723 Ry :3D 004: 3D -58.592708860 Ry :4S 004: 4S -18.370989756 Ry :4PP004: 4P* -14.374179088 Ry :4P 004: 4P -13.116414806 Ry :4DD004: 4D* -6.567993341 Ry :4D 004: 4D -6.349877680 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841534 0.000000 14883.122555 14888.964088 :RTO002: 2 39.260645 0.000000 34991.569239 35030.829884 :RTO003: 3 15.200799 0.000000 304.050026 319.250825 :RTO004: 4 321.197350 0.000000 350518.815066 350840.012415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214075 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000414 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001145 :DIS : CHARGE DISTANCE ( 0.0008025 for atom 1 spin 1) 0.0003195 :BIG check (qbig,qrms,qtot) 0.267D-03 0.308D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10950 DISTAN 0.624D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.424D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.175D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 5.7380 Expected 0.9809 Next 0.1047 All 6.6684 :INFO : Bounds 0.510D-01 0.200D+00 0.955D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 5.738 PRED 0.981 NEXT 0.105 :INFO : DMIXM and Projections 0.510D-01 0.105D+00 :DIRP : |BROYD|= 0.644D-03 |PRATT|= 0.117D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.677D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.739 0.000 0.000 154.739 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.537 0.000 0.000 121.537 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.739 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.537 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.537000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE750:750. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55291E+00 :EFG001: EFG = 0.89634 *10**21 V / m**2 V20 TOT/SRF= 0.77625 -0.03409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44817 0.00000 0.00000 -0.44817 0.00000 0.00000 0.00000 -0.44817 0.00000 0.00000 -0.44817 0.00000 0.00000 0.00000 0.89634 0.00000 0.00000 0.89634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91442 *10**21 V / m**2 V20 TOT/SRF= -1.65794 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95721 0.00000 0.00000 0.95721 0.00000 0.00000 0.00000 0.95721 0.00000 0.00000 0.95721 0.00000 0.00000 0.00000 -1.91442 0.00000 0.00000 -1.91442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07824 *10**21 V / m**2 V20 TOT/SRF= 0.93378 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89447E-01 :EFG004: EFG = 3.37083 *10**21 V / m**2 V20 TOT/SRF= 2.91923 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68542 0.00000 0.00000 -1.68542 0.00000 0.00000 0.00000 -1.68542 0.00000 0.00000 -1.68542 0.00000 0.00000 0.00000 3.37083 0.00000 0.00000 3.37083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.089 0.000 0.000 740.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.838 0.000 0.000 884.838 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654030E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216353E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216353E-02 :DEN : DENSITY INTEGRALS = -19163.383799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04875 -0.28813 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448719 -3.3448719 -3.3407671 -3.3407671 -3.3352312 :EIG00006: -3.3343593 -1.9699253 -1.9696832 -1.9691076 -1.9691076 :EIG00011: -1.9690508 -1.9690508 -1.9689392 -1.9689193 -1.9680713 :EIG00016: -1.9680259 -1.7318608 -1.7151883 -0.7947559 -0.6966921 :EIG00021: -0.5456779 -0.5456779 -0.5191358 -0.5106142 -0.5106142 :EIG00026: -0.4260630 -0.2542659 -0.1730935 0.2467117 0.2830705 :EIG00031: 0.2856359 0.3034962 0.3034962 0.3387056 0.3387056 :EIG00036: 0.3440024 0.3947686 0.4135040 0.4135040 0.4140648 :EIG00041: 0.4140648 0.4920285 0.5302857 0.5306212 0.5575167 :EIG00046: 0.5575167 0.5726678 0.6798235 0.7548006 0.7548006 :EIG00051: 0.7580468 0.7830571 0.8340851 0.8356059 0.8365081 :EIG00056: 0.8475980 0.8475980 0.8566479 0.8566479 0.8584233 :EIG00061: 0.8619200 0.8663974 0.8663974 0.8737443 0.8822475 :EIG00066: 0.8822475 0.8996857 0.9359669 0.9628257 0.9928928 :EIG00071: 1.0101602 1.0600012 1.0796899 1.0869777 1.0869777 :EIG00076: 1.1075321 1.1075321 1.1827623 1.2506529 1.2506529 :EIG00081: 1.2673477 1.3575698 1.4378201 1.4616537 1.4616537 :EIG00086: 1.5271229 1.5308263 1.5705755 1.5767949 1.5767949 :EIG00091: 1.6784254 1.6784254 1.6931501 1.7609166 1.8689591 :EIG00096: 1.9086494 1.9086494 1.9480141 1.9673820 1.9673820 :EIG00101: 1.9685304 1.9909459 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370356 0.421693 2.00000000 :BAN00039: 39 0.378929 0.441409 2.00000000 :BAN00040: 40 0.401013 0.443243 2.00000000 :BAN00041: 41 0.413522 0.460489 2.00000000 :BAN00042: 42 0.442509 0.496468 2.00000000 :BAN00043: 43 0.452450 0.530288 2.00000000 :BAN00044: 44 0.460578 0.547938 1.98186878 :BAN00045: 45 0.496604 0.559010 1.93235569 :BAN00046: 46 0.498491 0.559010 1.90581329 :BAN00047: 47 0.516328 0.658549 0.09573200 :BAN00048: 48 0.519831 0.681913 0.08423024 :BAN00049: 49 0.595601 0.754801 0.00000000 :BAN00050: 50 0.596056 0.754801 0.00000000 :BAN00051: 51 0.744247 0.834951 0.00000000 :BAN00052: 52 0.783057 0.836155 0.00000000 :BAN00053: 53 0.821842 0.841553 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1995 0.0260 2.1174 4.3040 0.0000 1.3115 1.2894 1.1591 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3962 6.1276 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.911378 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.892591 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208972 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499138 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3253 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.366130 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840288125 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241736564 Ry :2S 001: 2S -59.165170051 Ry :2PP001: 2P* -50.867478130 Ry :2P 001: 2P -49.950046959 Ry :3S 001: 3S -5.833803708 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.217 0.000 0.000 -585.217 :1S 002: 1S -860.074079583 Ry :2S 002: 2S -108.206298013 Ry :2PP002: 2P* -96.562878278 Ry :2P 002: 2P -93.875590596 Ry :3S 002: 3S -12.963120993 Ry :3PP002: 3P* -9.052077773 Ry :3P 002: 3P -8.683026115 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545797406 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.321 0.000 0.000 -763.321 :1S 004: 1S -2844.676173416 Ry :2S 004: 2S -451.660338520 Ry :2PP004: 2P* -425.874647481 Ry :2P 004: 2P -395.509294352 Ry :3S 004: 3S -95.665129114 Ry :3PP004: 3P* -84.799172787 Ry :3P 004: 3P -78.880683702 Ry :3DD004: 3D* -59.858855211 Ry :3D 004: 3D -58.592695351 Ry :4S 004: 4S -18.370976963 Ry :4PP004: 4P* -14.374166342 Ry :4P 004: 4P -13.116402119 Ry :4DD004: 4D* -6.567980787 Ry :4D 004: 4D -6.349865145 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841687 0.000000 14883.125965 14888.967652 :RTO002: 2 39.260829 0.000000 34991.570614 35030.831443 :RTO003: 3 15.200791 0.000000 304.050018 319.250809 :RTO004: 4 321.197154 0.000000 350518.815260 350840.012414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463342 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213918 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002759 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000292 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000974 :DIS : CHARGE DISTANCE ( 0.0006398 for atom 1 spin 1) 0.0002606 :BIG check (qbig,qrms,qtot) 0.213D-03 0.249D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10928 DISTAN 0.448D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.179D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.239D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.7625 Expected 0.1047 Next 0.1343 All 0.8030 :INFO : Bounds 0.635D-01 0.200D+00 0.745D+00 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 3.443 RED 0.763 PRED 0.105 NEXT 0.134 :INFO : DMIXM and Projections 0.635D-01 0.134D+00 :DIRP : |BROYD|= 0.444D-04 |PRATT|= 0.107D-03 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.677D-03 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232415 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.872 0.000 0.000 154.872 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.517 0.000 0.000 121.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.872 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.517000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE751:751. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55291E+00 :EFG001: EFG = 0.89578 *10**21 V / m**2 V20 TOT/SRF= 0.77577 -0.03410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44789 0.00000 0.00000 -0.44789 0.00000 0.00000 0.00000 -0.44789 0.00000 0.00000 -0.44789 0.00000 0.00000 0.00000 0.89578 0.00000 0.00000 0.89578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91435 *10**21 V / m**2 V20 TOT/SRF= -1.65788 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95718 0.00000 0.00000 0.95718 0.00000 0.00000 0.00000 0.95718 0.00000 0.00000 0.95718 0.00000 0.00000 0.00000 -1.91435 0.00000 0.00000 -1.91435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07824 *10**21 V / m**2 V20 TOT/SRF= 0.93378 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89448E-01 :EFG004: EFG = 3.37092 *10**21 V / m**2 V20 TOT/SRF= 2.91930 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68546 0.00000 0.00000 -1.68546 0.00000 0.00000 0.00000 -1.68546 0.00000 0.00000 -1.68546 0.00000 0.00000 0.00000 3.37092 0.00000 0.00000 3.37092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.122 0.000 0.000 740.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.827 0.000 0.000 884.827 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654030E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216354E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216354E-02 :DEN : DENSITY INTEGRALS = -19163.384002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04876 -0.28813 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448768 -3.3448768 -3.3407720 -3.3407720 -3.3352333 :EIG00006: -3.3343613 -1.9699243 -1.9696822 -1.9691067 -1.9691067 :EIG00011: -1.9690498 -1.9690498 -1.9689383 -1.9689184 -1.9680703 :EIG00016: -1.9680249 -1.7318594 -1.7151870 -0.7947544 -0.6966904 :EIG00021: -0.5456765 -0.5456765 -0.5191347 -0.5106128 -0.5106128 :EIG00026: -0.4260618 -0.2542667 -0.1730938 0.2467120 0.2830694 :EIG00031: 0.2856375 0.3034977 0.3034977 0.3387041 0.3387041 :EIG00036: 0.3440005 0.3947640 0.4135051 0.4135051 0.4140633 :EIG00041: 0.4140633 0.4920266 0.5302805 0.5306199 0.5575143 :EIG00046: 0.5575143 0.5726630 0.6798235 0.7547998 0.7547998 :EIG00051: 0.7580474 0.7830583 0.8340869 0.8356035 0.8365081 :EIG00056: 0.8475997 0.8475997 0.8566494 0.8566494 0.8584250 :EIG00061: 0.8619211 0.8663990 0.8663990 0.8737459 0.8822493 :EIG00066: 0.8822493 0.8996869 0.9359679 0.9628267 0.9928939 :EIG00071: 1.0101616 1.0600007 1.0796906 1.0869775 1.0869775 :EIG00076: 1.1075327 1.1075327 1.1827628 1.2506532 1.2506532 :EIG00081: 1.2673484 1.3575694 1.4378199 1.4616537 1.4616537 :EIG00086: 1.5271217 1.5308269 1.5705751 1.5767941 1.5767941 :EIG00091: 1.6784261 1.6784261 1.6931484 1.7609167 1.8689589 :EIG00096: 1.9086491 1.9086491 1.9480149 1.9673821 1.9673821 :EIG00101: 1.9685307 1.9909461 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370355 0.421690 2.00000000 :BAN00039: 39 0.378927 0.441407 2.00000000 :BAN00040: 40 0.401015 0.443240 2.00000000 :BAN00041: 41 0.413523 0.460486 2.00000000 :BAN00042: 42 0.442506 0.496466 2.00000000 :BAN00043: 43 0.452449 0.530283 2.00000000 :BAN00044: 44 0.460577 0.547937 1.98186645 :BAN00045: 45 0.496599 0.559008 1.93235788 :BAN00046: 46 0.498488 0.559008 1.90581068 :BAN00047: 47 0.516324 0.658548 0.09573352 :BAN00048: 48 0.519828 0.681913 0.08423148 :BAN00049: 49 0.595597 0.754800 0.00000000 :BAN00050: 50 0.596053 0.754800 0.00000000 :BAN00051: 51 0.744246 0.834953 0.00000000 :BAN00052: 52 0.783058 0.836156 0.00000000 :BAN00053: 53 0.821843 0.841555 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1995 0.0260 2.1174 4.3040 0.0000 1.3115 1.2894 1.1592 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3962 6.1277 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.912148 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.892464 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208978 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499134 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.366197 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840330203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241736387 Ry :2S 001: 2S -59.165171979 Ry :2PP001: 2P* -50.867479775 Ry :2P 001: 2P -49.950048629 Ry :3S 001: 3S -5.833807644 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.235 0.000 0.000 -585.235 :1S 002: 1S -860.074078572 Ry :2S 002: 2S -108.206297020 Ry :2PP002: 2P* -96.562877291 Ry :2P 002: 2P -93.875589609 Ry :3S 002: 3S -12.963119950 Ry :3PP002: 3P* -9.052076741 Ry :3P 002: 3P -8.683025087 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545795372 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.313 0.000 0.000 -763.313 :1S 004: 1S -2844.676170032 Ry :2S 004: 2S -451.660335356 Ry :2PP004: 2P* -425.874644270 Ry :2P 004: 2P -395.509291158 Ry :3S 004: 3S -95.665126374 Ry :3PP004: 3P* -84.799170025 Ry :3P 004: 3P -78.880680964 Ry :3DD004: 3D* -59.858852413 Ry :3D 004: 3D -58.592692560 Ry :4S 004: 4S -18.370974824 Ry :4PP004: 4P* -14.374164228 Ry :4P 004: 4P -13.116400041 Ry :4DD004: 4D* -6.567978778 Ry :4D 004: 4D -6.349863148 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841706 0.000000 14883.125871 14888.967577 :RTO002: 2 39.260818 0.000000 34991.570587 35030.831404 :RTO003: 3 15.200789 0.000000 304.050018 319.250807 :RTO004: 4 321.197110 0.000000 350518.815159 350840.012270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213892 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232415 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000272 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000949 :DIS : CHARGE DISTANCE ( 0.0006164 for atom 1 spin 1) 0.0002513 :BIG check (qbig,qrms,qtot) 0.205D-03 0.240D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10927 DISTAN 0.436D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.181D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.9729 Expected 0.1343 Next 0.1410 All 0.9723 :INFO : Bounds 0.653D-01 0.200D+00 0.709D+00 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 3.518 RED 0.973 PRED 0.134 NEXT 0.141 :INFO : DMIXM and Projections 0.653D-01 0.141D+00 :DIRP : |BROYD|= 0.574D-04 |PRATT|= 0.109D-03 ANGLE= 79.2 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.678D-03 ANGLE= 47.4 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430130 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.887 0.000 0.000 154.887 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.514 0.000 0.000 121.514 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.887 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.514 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.887000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.514000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55290E+00 :EFG001: EFG = 0.89483 *10**21 V / m**2 V20 TOT/SRF= 0.77495 -0.03411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44742 0.00000 0.00000 -0.44742 0.00000 0.00000 0.00000 -0.44742 0.00000 0.00000 -0.44742 0.00000 0.00000 0.00000 0.89483 0.00000 0.00000 0.89483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91351 *10**21 V / m**2 V20 TOT/SRF= -1.65714 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95675 0.00000 0.00000 0.95675 0.00000 0.00000 0.00000 0.95675 0.00000 0.00000 0.95675 0.00000 0.00000 0.00000 -1.91351 0.00000 0.00000 -1.91351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07825 *10**21 V / m**2 V20 TOT/SRF= 0.93379 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53913 0.00000 0.00000 -0.53913 0.00000 0.00000 0.00000 -0.53913 0.00000 0.00000 -0.53913 0.00000 0.00000 0.00000 1.07825 0.00000 0.00000 1.07825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89449E-01 :EFG004: EFG = 3.37108 *10**21 V / m**2 V20 TOT/SRF= 2.91944 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68554 0.00000 0.00000 -1.68554 0.00000 0.00000 0.00000 -1.68554 0.00000 0.00000 -1.68554 0.00000 0.00000 0.00000 3.37108 0.00000 0.00000 3.37108 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.220 0.000 0.000 740.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.802 0.000 0.000 884.802 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654045E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654045E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216350E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216350E-02 :DEN : DENSITY INTEGRALS = -19163.384254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04876 -0.28814 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448799 -3.3448799 -3.3407751 -3.3407751 -3.3352338 :EIG00006: -3.3343618 -1.9699246 -1.9696824 -1.9691071 -1.9691071 :EIG00011: -1.9690503 -1.9690503 -1.9689385 -1.9689186 -1.9680708 :EIG00016: -1.9680254 -1.7318576 -1.7151852 -0.7947529 -0.6966889 :EIG00021: -0.5456747 -0.5456747 -0.5191332 -0.5106111 -0.5106111 :EIG00026: -0.4260605 -0.2542681 -0.1730946 0.2467124 0.2830683 :EIG00031: 0.2856391 0.3034991 0.3034991 0.3387030 0.3387030 :EIG00036: 0.3439988 0.3947603 0.4135062 0.4135062 0.4140619 :EIG00041: 0.4140619 0.4920259 0.5302767 0.5306196 0.5575125 :EIG00046: 0.5575125 0.5726595 0.6798236 0.7547994 0.7547994 :EIG00051: 0.7580485 0.7830600 0.8340891 0.8356014 0.8365080 :EIG00056: 0.8476019 0.8476019 0.8566514 0.8566514 0.8584271 :EIG00061: 0.8619225 0.8664010 0.8664010 0.8737480 0.8822515 :EIG00066: 0.8822515 0.8996886 0.9359694 0.9628282 0.9928953 :EIG00071: 1.0101634 1.0600005 1.0796914 1.0869774 1.0869774 :EIG00076: 1.1075334 1.1075334 1.1827633 1.2506535 1.2506535 :EIG00081: 1.2673492 1.3575692 1.4378198 1.4616536 1.4616536 :EIG00086: 1.5271204 1.5308274 1.5705744 1.5767934 1.5767934 :EIG00091: 1.6784268 1.6784268 1.6931466 1.7609172 1.8689586 :EIG00096: 1.9086488 1.9086488 1.9480163 1.9673823 1.9673823 :EIG00101: 1.9685313 1.9909466 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370354 0.421688 2.00000000 :BAN00039: 39 0.378925 0.441405 2.00000000 :BAN00040: 40 0.401016 0.443238 2.00000000 :BAN00041: 41 0.413524 0.460483 2.00000000 :BAN00042: 42 0.442504 0.496465 2.00000000 :BAN00043: 43 0.452449 0.530279 2.00000000 :BAN00044: 44 0.460577 0.547937 1.98186403 :BAN00045: 45 0.496596 0.559006 1.93235974 :BAN00046: 46 0.498486 0.559006 1.90580802 :BAN00047: 47 0.516322 0.658547 0.09573498 :BAN00048: 48 0.519826 0.681913 0.08423323 :BAN00049: 49 0.595595 0.754799 0.00000000 :BAN00050: 50 0.596050 0.754799 0.00000000 :BAN00051: 51 0.744246 0.834955 0.00000000 :BAN00052: 52 0.783060 0.836159 0.00000000 :BAN00053: 53 0.821845 0.841557 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1995 0.0260 2.1174 4.3040 0.0000 1.3115 1.2894 1.1592 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1277 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.912890 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.892378 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208979 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499131 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.366286 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840362739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241733242 Ry :2S 001: 2S -59.165171312 Ry :2PP001: 2P* -50.867478755 Ry :2P 001: 2P -49.950047642 Ry :3S 001: 3S -5.833809857 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.300 0.000 0.000 -585.300 :1S 002: 1S -860.074079535 Ry :2S 002: 2S -108.206297815 Ry :2PP002: 2P* -96.562878124 Ry :2P 002: 2P -93.875590438 Ry :3S 002: 3S -12.963120313 Ry :3PP002: 3P* -9.052077111 Ry :3P 002: 3P -8.683025453 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545794755 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.289 0.000 0.000 -763.289 :1S 004: 1S -2844.676166141 Ry :2S 004: 2S -451.660331681 Ry :2PP004: 2P* -425.874640547 Ry :2P 004: 2P -395.509287452 Ry :3S 004: 3S -95.665123147 Ry :3PP004: 3P* -84.799166775 Ry :3P 004: 3P -78.880677739 Ry :3DD004: 3D* -59.858849123 Ry :3D 004: 3D -58.592689280 Ry :4S 004: 4S -18.370972214 Ry :4PP004: 4P* -14.374161644 Ry :4P 004: 4P -13.116397493 Ry :4DD004: 4D* -6.567976300 Ry :4D 004: 4D -6.349860682 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841724 0.000000 14883.125210 14888.966933 :RTO002: 2 39.260831 0.000000 34991.570393 35030.831224 :RTO003: 3 15.200791 0.000000 304.050020 319.250811 :RTO004: 4 321.197058 0.000000 350518.814999 350840.012056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213890 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000274 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000919 :DIS : CHARGE DISTANCE ( 0.0006042 for atom 1 spin 1) 0.0002468 :BIG check (qbig,qrms,qtot) 0.201D-03 0.236D-03 0.247D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10928 DISTAN 0.431D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.326D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.246D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.9854 Expected 0.1410 Next 0.1263 All 0.9828 :INFO : Bounds 0.664D-01 0.200D+00 0.792D+00 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 3.599 RED 0.985 PRED 0.141 NEXT 0.126 :INFO : DMIXM and Projections 0.664D-01 0.126D+00 :DIRP : |BROYD|= 0.533D-03 |PRATT|= 0.112D-03 ANGLE= 107.7 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.678D-03 ANGLE= 135.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213561 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.920 0.000 0.000 154.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.513 0.000 0.000 121.513 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.513 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.513000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE753:753. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55293E+00 :EFG001: EFG = 0.90475 *10**21 V / m**2 V20 TOT/SRF= 0.78353 -0.03402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45237 0.00000 0.00000 -0.45237 0.00000 0.00000 0.00000 -0.45237 0.00000 0.00000 -0.45237 0.00000 0.00000 0.00000 0.90475 0.00000 0.00000 0.90475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92026 *10**21 V / m**2 V20 TOT/SRF= -1.66299 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96013 0.00000 0.00000 0.96013 0.00000 0.00000 0.00000 0.96013 0.00000 0.00000 0.96013 0.00000 0.00000 0.00000 -1.92026 0.00000 0.00000 -1.92026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07801 *10**21 V / m**2 V20 TOT/SRF= 0.93358 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53900 0.00000 0.00000 -0.53900 0.00000 0.00000 0.00000 -0.53900 0.00000 0.00000 -0.53900 0.00000 0.00000 0.00000 1.07801 0.00000 0.00000 1.07801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89438E-01 :EFG004: EFG = 3.36792 *10**21 V / m**2 V20 TOT/SRF= 2.91671 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68396 0.00000 0.00000 -1.68396 0.00000 0.00000 0.00000 -1.68396 0.00000 0.00000 -1.68396 0.00000 0.00000 0.00000 3.36792 0.00000 0.00000 3.36792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.443 0.000 0.000 739.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.880 0.000 0.000 884.880 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3593566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653910E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653910E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216394E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216394E-02 :DEN : DENSITY INTEGRALS = -19163.382832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04871 -0.28810 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448542 -3.3448542 -3.3407494 -3.3407494 -3.3352341 :EIG00006: -3.3343621 -1.9699287 -1.9696866 -1.9691093 -1.9691093 :EIG00011: -1.9690524 -1.9690524 -1.9689425 -1.9689226 -1.9680725 :EIG00016: -1.9680271 -1.7318691 -1.7151965 -0.7947644 -0.6967011 :EIG00021: -0.5456872 -0.5456872 -0.5191423 -0.5106234 -0.5106234 :EIG00026: -0.4260691 -0.2542572 -0.1730897 0.2467090 0.2830757 :EIG00031: 0.2856259 0.3034876 0.3034876 0.3387109 0.3387109 :EIG00036: 0.3440132 0.3947914 0.4134970 0.4134970 0.4140726 :EIG00041: 0.4140726 0.4920290 0.5303085 0.5306193 0.5575258 :EIG00046: 0.5575258 0.5726887 0.6798225 0.7548009 0.7548009 :EIG00051: 0.7580390 0.7830484 0.8340760 0.8356185 0.8365097 :EIG00056: 0.8475892 0.8475892 0.8566405 0.8566405 0.8584148 :EIG00061: 0.8619153 0.8663903 0.8663903 0.8737367 0.8822389 :EIG00066: 0.8822389 0.8996758 0.9359617 0.9628181 0.9928866 :EIG00071: 1.0101503 1.0600027 1.0796847 1.0869791 1.0869791 :EIG00076: 1.1075293 1.1075293 1.1827598 1.2506506 1.2506506 :EIG00081: 1.2673426 1.3575715 1.4378200 1.4616543 1.4616543 :EIG00086: 1.5271309 1.5308234 1.5705801 1.5767998 1.5767998 :EIG00091: 1.6784209 1.6784209 1.6931622 1.7609129 1.8689617 :EIG00096: 1.9086521 1.9086521 1.9480044 1.9673806 1.9673806 :EIG00101: 1.9685269 1.9909441 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370362 0.421697 2.00000000 :BAN00039: 39 0.378940 0.441416 2.00000000 :BAN00040: 40 0.401007 0.443253 2.00000000 :BAN00041: 41 0.413515 0.460506 2.00000000 :BAN00042: 42 0.442521 0.496469 2.00000000 :BAN00043: 43 0.452452 0.530311 2.00000000 :BAN00044: 44 0.460580 0.547936 1.98188708 :BAN00045: 45 0.496622 0.559019 1.93234415 :BAN00046: 46 0.498502 0.559019 1.90583401 :BAN00047: 47 0.516343 0.658551 0.09571995 :BAN00048: 48 0.519842 0.681914 0.08421481 :BAN00049: 49 0.595613 0.754801 0.00000000 :BAN00050: 50 0.596069 0.754801 0.00000000 :BAN00051: 51 0.744247 0.834944 0.00000000 :BAN00052: 52 0.783048 0.836146 0.00000000 :BAN00053: 53 0.821834 0.841544 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1994 0.0260 2.1174 4.3040 0.0000 1.3115 1.2893 1.1591 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1276 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.905448 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.893157 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209007 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499152 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.365378 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840217093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241754199 Ry :2S 001: 2S -59.165177411 Ry :2PP001: 2P* -50.867487092 Ry :2P 001: 2P -49.950055767 Ry :3S 001: 3S -5.833793499 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.814 0.000 0.000 -584.814 :1S 002: 1S -860.074083538 Ry :2S 002: 2S -108.206301298 Ry :2PP002: 2P* -96.562881620 Ry :2P 002: 2P -93.875593922 Ry :3S 002: 3S -12.963123693 Ry :3PP002: 3P* -9.052080408 Ry :3P 002: 3P -8.683028718 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545802066 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.390 0.000 0.000 -763.390 :1S 004: 1S -2844.676181439 Ry :2S 004: 2S -451.660346554 Ry :2PP004: 2P* -425.874655528 Ry :2P 004: 2P -395.509302394 Ry :3S 004: 3S -95.665136986 Ry :3PP004: 3P* -84.799180664 Ry :3P 004: 3P -78.880691574 Ry :3DD004: 3D* -59.858863104 Ry :3D 004: 3D -58.592703240 Ry :4S 004: 4S -18.370984773 Ry :4PP004: 4P* -14.374174148 Ry :4P 004: 4P -13.116409919 Ry :4DD004: 4D* -6.567988594 Ry :4D 004: 4D -6.349872953 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841558 0.000000 14883.130679 14888.972237 :RTO002: 2 39.260788 0.000000 34991.572054 35030.832842 :RTO003: 3 15.200781 0.000000 304.050003 319.250784 :RTO004: 4 321.197223 0.000000 350518.815841 350840.013064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235924 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213952 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213561 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003007 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000298 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001049 :DIS : CHARGE DISTANCE ( 0.0007035 for atom 1 spin 1) 0.0002847 :BIG check (qbig,qrms,qtot) 0.235D-03 0.273D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10928 DISTAN 0.513D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.381D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.171D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 1.1797 Expected 0.1263 Next 0.1004 All 1.1691 :INFO : Bounds 0.568D-01 0.200D+00 0.996D+00 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 1.180 PRED 0.126 NEXT 0.100 :INFO : DMIXM and Projections 0.568D-01 0.100D+00 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.117D-03 ANGLE= 145.8 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.679D-03 ANGLE= 145.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964947 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.629 0.000 0.000 154.629 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.490 0.000 0.000 121.490 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.629 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.490 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.629000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.490000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE754:754. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55294E+00 :EFG001: EFG = 0.90984 *10**21 V / m**2 V20 TOT/SRF= 0.78794 -0.03398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45492 0.00000 0.00000 -0.45492 0.00000 0.00000 0.00000 -0.45492 0.00000 0.00000 -0.45492 0.00000 0.00000 0.00000 0.90984 0.00000 0.00000 0.90984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92146 *10**21 V / m**2 V20 TOT/SRF= -1.66404 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96073 0.00000 0.00000 0.96073 0.00000 0.00000 0.00000 0.96073 0.00000 0.00000 0.96073 0.00000 0.00000 0.00000 -1.92146 0.00000 0.00000 -1.92146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63863E+00 :EFG003: EFG = 1.07783 *10**21 V / m**2 V20 TOT/SRF= 0.93343 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53891 0.00000 0.00000 -0.53891 0.00000 0.00000 0.00000 -0.53891 0.00000 0.00000 -0.53891 0.00000 0.00000 0.00000 1.07783 0.00000 0.00000 1.07783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89433E-01 :EFG004: EFG = 3.36550 *10**21 V / m**2 V20 TOT/SRF= 2.91461 0.01165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68275 0.00000 0.00000 -1.68275 0.00000 0.00000 0.00000 -1.68275 0.00000 0.00000 -1.68275 0.00000 0.00000 0.00000 3.36550 0.00000 0.00000 3.36550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.257 0.000 0.000 739.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.830 0.000 0.000 884.830 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653877E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216418E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216418E-02 :DEN : DENSITY INTEGRALS = -19163.382462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04868 -0.28808 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448345 -3.3448345 -3.3407297 -3.3407297 -3.3352306 :EIG00006: -3.3343586 -1.9699359 -1.9696938 -1.9691159 -1.9691159 :EIG00011: -1.9690591 -1.9690591 -1.9689497 -1.9689298 -1.9680791 :EIG00016: -1.9680337 -1.7318732 -1.7152006 -0.7947699 -0.6967077 :EIG00021: -0.5456923 -0.5456923 -0.5191453 -0.5106284 -0.5106284 :EIG00026: -0.4260725 -0.2542530 -0.1730891 0.2467077 0.2830796 :EIG00031: 0.2856191 0.3034818 0.3034818 0.3387165 0.3387165 :EIG00036: 0.3440225 0.3948120 0.4134926 0.4134926 0.4140787 :EIG00041: 0.4140787 0.4920333 0.5303310 0.5306214 0.5575354 :EIG00046: 0.5575354 0.5727094 0.6798221 0.7548026 0.7548026 :EIG00051: 0.7580352 0.7830436 0.8340718 0.8356296 0.8365104 :EIG00056: 0.8475849 0.8475849 0.8566371 0.8566371 0.8584106 :EIG00061: 0.8619135 0.8663872 0.8663872 0.8737333 0.8822347 :EIG00066: 0.8822347 0.8996702 0.9359598 0.9628141 0.9928832 :EIG00071: 1.0101447 1.0600048 1.0796815 1.0869804 1.0869804 :EIG00076: 1.1075279 1.1075279 1.1827579 1.2506493 1.2506493 :EIG00081: 1.2673395 1.3575735 1.4378198 1.4616548 1.4616548 :EIG00086: 1.5271367 1.5308211 1.5705823 1.5768039 1.5768039 :EIG00091: 1.6784178 1.6784178 1.6931705 1.7609114 1.8689632 :EIG00096: 1.9086538 1.9086538 1.9479994 1.9673796 1.9673796 :EIG00101: 1.9685253 1.9909445 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370368 0.421693 2.00000000 :BAN00039: 39 0.378949 0.441425 2.00000000 :BAN00040: 40 0.401002 0.443264 2.00000000 :BAN00041: 41 0.413510 0.460523 2.00000000 :BAN00042: 42 0.442534 0.496473 2.00000000 :BAN00043: 43 0.452454 0.530333 2.00000000 :BAN00044: 44 0.460582 0.547937 1.98190073 :BAN00045: 45 0.496641 0.559028 1.93233430 :BAN00046: 46 0.498514 0.559028 1.90584950 :BAN00047: 47 0.516357 0.658555 0.09571046 :BAN00048: 48 0.519854 0.681915 0.08420501 :BAN00049: 49 0.595627 0.754803 0.00000000 :BAN00050: 50 0.596083 0.754803 0.00000000 :BAN00051: 51 0.744248 0.834940 0.00000000 :BAN00052: 52 0.783044 0.836141 0.00000000 :BAN00053: 53 0.821830 0.841540 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046977 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1993 0.0260 2.1174 4.3040 0.0000 1.3115 1.2892 1.1591 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3962 6.1275 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.900814 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1144 -0.1958 0.0126 -0.3745 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3955 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.893735 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209030 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499161 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.364877 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840112250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241753125 Ry :2S 001: 2S -59.165172009 Ry :2PP001: 2P* -50.867482382 Ry :2P 001: 2P -49.950050991 Ry :3S 001: 3S -5.833779420 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.723 0.000 0.000 -584.723 :1S 002: 1S -860.074093950 Ry :2S 002: 2S -108.206310355 Ry :2PP002: 2P* -96.562890866 Ry :2P 002: 2P -93.875603141 Ry :3S 002: 3S -12.963130995 Ry :3PP002: 3P* -9.052087660 Ry :3P 002: 3P -8.683035926 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545809239 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.357 0.000 0.000 -763.357 :1S 004: 1S -2844.676183559 Ry :2S 004: 2S -451.660348867 Ry :2PP004: 2P* -425.874657801 Ry :2P 004: 2P -395.509304681 Ry :3S 004: 3S -95.665139671 Ry :3PP004: 3P* -84.799183330 Ry :3P 004: 3P -78.880694261 Ry :3DD004: 3D* -59.858865737 Ry :3D 004: 3D -58.592705879 Ry :4S 004: 4S -18.370987965 Ry :4PP004: 4P* -14.374177357 Ry :4P 004: 4P -13.116413153 Ry :4DD004: 4D* -6.567991883 Ry :4D 004: 4D -6.349876251 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841456 0.000000 14883.131925 14888.973382 :RTO002: 2 39.260854 0.000000 34991.572433 35030.833287 :RTO003: 3 15.200787 0.000000 304.050001 319.250788 :RTO004: 4 321.197231 0.000000 350518.815961 350840.013191 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160641 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214046 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964947 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000366 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001089 :DIS : CHARGE DISTANCE ( 0.0007944 for atom 1 spin 1) 0.0003212 :BIG check (qbig,qrms,qtot) 0.265D-03 0.309D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10933 DISTAN 0.594D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 1.1422 Expected 0.1004 Next 0.0876 All 1.1266 :INFO : Bounds 0.504D-01 0.200D+00 0.114D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 1.142 PRED 0.100 NEXT 0.088 :INFO : DMIXM and Projections 0.504D-01 0.876D-01 :DIRP : |BROYD|= 0.430D-03 |PRATT|= 0.123D-03 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.679D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213564 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430085 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.534 0.000 0.000 154.534 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.473 0.000 0.000 121.473 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.534 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.473 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.534000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.473000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE755:755. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55293E+00 :EFG001: EFG = 0.90431 *10**21 V / m**2 V20 TOT/SRF= 0.78315 -0.03403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45215 0.00000 0.00000 -0.45215 0.00000 0.00000 0.00000 -0.45215 0.00000 0.00000 -0.45215 0.00000 0.00000 0.00000 0.90431 0.00000 0.00000 0.90431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92185 *10**21 V / m**2 V20 TOT/SRF= -1.66438 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96093 0.00000 0.00000 0.96093 0.00000 0.00000 0.00000 0.96093 0.00000 0.00000 0.96093 0.00000 0.00000 0.00000 -1.92185 0.00000 0.00000 -1.92185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07808 *10**21 V / m**2 V20 TOT/SRF= 0.93364 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53904 0.00000 0.00000 -0.53904 0.00000 0.00000 0.00000 -0.53904 0.00000 0.00000 -0.53904 0.00000 0.00000 0.00000 1.07808 0.00000 0.00000 1.07808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89438E-01 :EFG004: EFG = 3.36869 *10**21 V / m**2 V20 TOT/SRF= 2.91737 0.01166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68434 0.00000 0.00000 -1.68434 0.00000 0.00000 0.00000 -1.68434 0.00000 0.00000 -1.68434 0.00000 0.00000 0.00000 3.36869 0.00000 0.00000 3.36869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.274 0.000 0.000 739.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.949 0.000 0.000 884.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3988340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653877E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653877E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216385E-02 :DEN : DENSITY INTEGRALS = -19163.382744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28810 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04871 -0.28810 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448619 -3.3448619 -3.3407572 -3.3407572 -3.3352369 :EIG00006: -3.3343649 -1.9699270 -1.9696849 -1.9691072 -1.9691072 :EIG00011: -1.9690504 -1.9690504 -1.9689407 -1.9689208 -1.9680703 :EIG00016: -1.9680249 -1.7318688 -1.7151962 -0.7947648 -0.6967017 :EIG00021: -0.5456870 -0.5456870 -0.5191423 -0.5106231 -0.5106231 :EIG00026: -0.4260692 -0.2542567 -0.1730888 0.2467080 0.2830749 :EIG00031: 0.2856255 0.3034871 0.3034871 0.3387091 0.3387091 :EIG00036: 0.3440102 0.3947854 0.4134961 0.4134961 0.4140714 :EIG00041: 0.4140714 0.4920269 0.5303005 0.5306176 0.5575227 :EIG00046: 0.5575227 0.5726817 0.6798221 0.7547998 0.7547998 :EIG00051: 0.7580392 0.7830493 0.8340764 0.8356153 0.8365100 :EIG00056: 0.8475899 0.8475899 0.8566412 0.8566412 0.8584156 :EIG00061: 0.8619158 0.8663909 0.8663909 0.8737371 0.8822396 :EIG00066: 0.8822396 0.8996762 0.9359620 0.9628181 0.9928873 :EIG00071: 1.0101506 1.0600020 1.0796846 1.0869787 1.0869787 :EIG00076: 1.1075295 1.1075295 1.1827600 1.2506506 1.2506506 :EIG00081: 1.2673428 1.3575707 1.4378198 1.4616541 1.4616541 :EIG00086: 1.5271302 1.5308240 1.5705807 1.5767990 1.5767990 :EIG00091: 1.6784209 1.6784209 1.6931611 1.7609128 1.8689619 :EIG00096: 1.9086523 1.9086523 1.9480043 1.9673806 1.9673806 :EIG00101: 1.9685266 1.9909431 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370360 0.421696 2.00000000 :BAN00039: 39 0.378938 0.441413 2.00000000 :BAN00040: 40 0.401006 0.443250 2.00000000 :BAN00041: 41 0.413514 0.460501 2.00000000 :BAN00042: 42 0.442518 0.496467 2.00000000 :BAN00043: 43 0.452450 0.530303 2.00000000 :BAN00044: 44 0.460579 0.547934 1.98188380 :BAN00045: 45 0.496616 0.559016 1.93234624 :BAN00046: 46 0.498497 0.559016 1.90582990 :BAN00047: 47 0.516338 0.658549 0.09572290 :BAN00048: 48 0.519838 0.681913 0.08421716 :BAN00049: 49 0.595609 0.754800 0.00000000 :BAN00050: 50 0.596064 0.754800 0.00000000 :BAN00051: 51 0.744246 0.834944 0.00000000 :BAN00052: 52 0.783049 0.836146 0.00000000 :BAN00053: 53 0.821835 0.841545 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.1995 0.0260 2.1174 4.3040 0.0000 1.3115 1.2893 1.1591 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1276 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.906887 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.893016 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208992 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499147 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.365432 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840322597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241761107 Ry :2S 001: 2S -59.165183827 Ry :2PP001: 2P* -50.867493590 Ry :2P 001: 2P -49.950062255 Ry :3S 001: 3S -5.833799687 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.691 0.000 0.000 -584.691 :1S 002: 1S -860.074082352 Ry :2S 002: 2S -108.206300209 Ry :2PP002: 2P* -96.562880539 Ry :2P 002: 2P -93.875592838 Ry :3S 002: 3S -12.963121760 Ry :3PP002: 3P* -9.052078462 Ry :3P 002: 3P -8.683026751 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545802002 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.455 0.000 0.000 -763.455 :1S 004: 1S -2844.676179906 Ry :2S 004: 2S -451.660345109 Ry :2PP004: 2P* -425.874654069 Ry :2P 004: 2P -395.509300940 Ry :3S 004: 3S -95.665135654 Ry :3PP004: 3P* -84.799179325 Ry :3P 004: 3P -78.880690244 Ry :3DD004: 3D* -59.858861756 Ry :3D 004: 3D -58.592701894 Ry :4S 004: 4S -18.370983780 Ry :4PP004: 4P* -14.374173175 Ry :4P 004: 4P -13.116408970 Ry :4DD004: 4D* -6.567987704 Ry :4D 004: 4D -6.349872072 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841579 0.000000 14883.131726 14888.973304 :RTO002: 2 39.260742 0.000000 34991.572448 35030.833190 :RTO003: 3 15.200780 0.000000 304.050000 319.250779 :RTO004: 4 321.197169 0.000000 350518.815956 350840.013125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213949 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213564 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000295 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001017 :DIS : CHARGE DISTANCE ( 0.0006623 for atom 1 spin 1) 0.0002681 :BIG check (qbig,qrms,qtot) 0.221D-03 0.257D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10924 DISTAN 0.478D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.356D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.8172 Expected 0.0876 Next 0.0940 All 0.8293 :INFO : Bounds 0.608D-01 0.200D+00 0.106D+01 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 0.817 PRED 0.088 NEXT 0.094 :INFO : DMIXM and Projections 0.608D-01 0.940D-01 :DIRP : |BROYD|= 0.740D-03 |PRATT|= 0.122D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.680D-03 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213551 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.583 0.000 0.000 154.583 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.494 0.000 0.000 121.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.583 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.494000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE756:756. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55290E+00 :EFG001: EFG = 0.89590 *10**21 V / m**2 V20 TOT/SRF= 0.77587 -0.03411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44795 0.00000 0.00000 -0.44795 0.00000 0.00000 0.00000 -0.44795 0.00000 0.00000 -0.44795 0.00000 0.00000 0.00000 0.89590 0.00000 0.00000 0.89590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92379 *10**21 V / m**2 V20 TOT/SRF= -1.66605 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96189 0.00000 0.00000 0.96189 0.00000 0.00000 0.00000 0.96189 0.00000 0.00000 0.96189 0.00000 0.00000 0.00000 -1.92379 0.00000 0.00000 -1.92379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07852 *10**21 V / m**2 V20 TOT/SRF= 0.93403 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53926 0.00000 0.00000 -0.53926 0.00000 0.00000 0.00000 -0.53926 0.00000 0.00000 -0.53926 0.00000 0.00000 0.00000 1.07852 0.00000 0.00000 1.07852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89449E-01 :EFG004: EFG = 3.37363 *10**21 V / m**2 V20 TOT/SRF= 2.92165 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68682 0.00000 0.00000 -1.68682 0.00000 0.00000 0.00000 -1.68682 0.00000 0.00000 -1.68682 0.00000 0.00000 0.00000 3.37363 0.00000 0.00000 3.37363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.280 0.000 0.000 739.280 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.012 0.000 0.000 885.012 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589827E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653830E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653830E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216318E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216318E-02 :DEN : DENSITY INTEGRALS = -19163.383224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449155 -3.3449155 -3.3408109 -3.3408109 -3.3352532 :EIG00006: -3.3343812 -1.9699253 -1.9696831 -1.9691058 -1.9691058 :EIG00011: -1.9690489 -1.9690489 -1.9689388 -1.9689189 -1.9680687 :EIG00016: -1.9680233 -1.7318550 -1.7151824 -0.7947539 -0.6966908 :EIG00021: -0.5456727 -0.5456727 -0.5191317 -0.5106085 -0.5106085 :EIG00026: -0.4260598 -0.2542672 -0.1730932 0.2467083 0.2830630 :EIG00031: 0.2856375 0.3034978 0.3034978 0.3386922 0.3386922 :EIG00036: 0.3439863 0.3947343 0.4135027 0.4135027 0.4140544 :EIG00041: 0.4140544 0.4920115 0.5302417 0.5306068 0.5574963 :EIG00046: 0.5574963 0.5726280 0.6798202 0.7547910 0.7547910 :EIG00051: 0.7580475 0.7830631 0.8340924 0.8355874 0.8365091 :EIG00056: 0.8476066 0.8476066 0.8566558 0.8566558 0.8584321 :EIG00061: 0.8619262 0.8664055 0.8664055 0.8737511 0.8822563 :EIG00066: 0.8822563 0.8996903 0.9359716 0.9628280 0.9928980 :EIG00071: 1.0101650 1.0599967 1.0796901 1.0869761 1.0869761 :EIG00076: 1.1075344 1.1075344 1.1827643 1.2506527 1.2506527 :EIG00081: 1.2673492 1.3575651 1.4378168 1.4616527 1.4616527 :EIG00086: 1.5271163 1.5308307 1.5705759 1.5767899 1.5767899 :EIG00091: 1.6784264 1.6784264 1.6931427 1.7609147 1.8689600 :EIG00096: 1.9086497 1.9086497 1.9480131 1.9673811 1.9673811 :EIG00101: 1.9685292 1.9909421 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370344 0.421680 2.00000000 :BAN00039: 39 0.378913 0.441388 2.00000000 :BAN00040: 40 0.401013 0.443221 2.00000000 :BAN00041: 41 0.413521 0.460458 2.00000000 :BAN00042: 42 0.442486 0.496451 2.00000000 :BAN00043: 43 0.452440 0.530244 2.00000000 :BAN00044: 44 0.460571 0.547925 1.98185432 :BAN00045: 45 0.496567 0.558990 1.93236851 :BAN00046: 46 0.498463 0.558990 1.90579626 :BAN00047: 47 0.516300 0.658535 0.09574392 :BAN00048: 48 0.519804 0.681907 0.08423699 :BAN00049: 49 0.595571 0.754791 0.00000000 :BAN00050: 50 0.596027 0.754791 0.00000000 :BAN00051: 51 0.744238 0.834958 0.00000000 :BAN00052: 52 0.783063 0.836162 0.00000000 :BAN00053: 53 0.821848 0.841560 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.1997 0.0260 2.1174 4.3040 0.0000 1.3114 1.2895 1.1592 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.917516 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.891820 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421385 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208950 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499107 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3253 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.366267 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841055135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241783623 Ry :2S 001: 2S -59.165212603 Ry :2PP001: 2P* -50.867521424 Ry :2P 001: 2P -49.950090175 Ry :3S 001: 3S -5.833840885 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.616 0.000 0.000 -584.616 :1S 002: 1S -860.074084423 Ry :2S 002: 2S -108.206302583 Ry :2PP002: 2P* -96.562882996 Ry :2P 002: 2P -93.875595283 Ry :3S 002: 3S -12.963120055 Ry :3PP002: 3P* -9.052076729 Ry :3P 002: 3P -8.683024938 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545792556 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.508 0.000 0.000 -763.508 :1S 004: 1S -2844.676157068 Ry :2S 004: 2S -451.660322982 Ry :2PP004: 2P* -425.874631799 Ry :2P 004: 2P -395.509278721 Ry :3S 004: 3S -95.665114846 Ry :3PP004: 3P* -84.799158447 Ry :3P 004: 3P -78.880669449 Ry :3DD004: 3D* -59.858840763 Ry :3D 004: 3D -58.592680927 Ry :4S 004: 4S -18.370965556 Ry :4PP004: 4P* -14.374155085 Ry :4P 004: 4P -13.116391061 Ry :4DD004: 4D* -6.567970173 Ry :4D 004: 4D -6.349854603 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841791 0.000000 14883.132325 14888.974116 :RTO002: 2 39.260697 0.000000 34991.572968 35030.833665 :RTO003: 3 15.200781 0.000000 304.050000 319.250781 :RTO004: 4 321.196742 0.000000 350518.815849 350840.012591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213848 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213551 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001742 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000723 :DIS : CHARGE DISTANCE ( 0.0004163 for atom 1 spin 1) 0.0001714 :BIG check (qbig,qrms,qtot) 0.139D-03 0.162D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10911 DISTAN 0.285D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.221D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.256D+01 :INFO : Block 5 0.160D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.6089 Expected 0.0940 Next 0.1143 All 0.6203 :INFO : Bounds 0.980D-01 0.200D+00 0.875D+00 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 0.609 PRED 0.094 NEXT 0.114 :INFO : DMIXM and Projections 0.980D-01 0.114D+00 :DIRP : |BROYD|= 0.805D-04 |PRATT|= 0.121D-03 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.500D-03 |PRATT|= 0.680D-03 ANGLE= 41.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233122 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213539 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.664 0.000 0.000 154.664 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.504 0.000 0.000 121.504 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.664 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.504 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.504000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE757:757. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.89506 *10**21 V / m**2 V20 TOT/SRF= 0.77514 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44753 0.00000 0.00000 -0.44753 0.00000 0.00000 0.00000 -0.44753 0.00000 0.00000 -0.44753 0.00000 0.00000 0.00000 0.89506 0.00000 0.00000 0.89506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92323 *10**21 V / m**2 V20 TOT/SRF= -1.66557 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96162 0.00000 0.00000 0.96162 0.00000 0.00000 0.00000 0.96162 0.00000 0.00000 0.96162 0.00000 0.00000 0.00000 -1.92323 0.00000 0.00000 -1.92323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07862 *10**21 V / m**2 V20 TOT/SRF= 0.93411 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07862 0.00000 0.00000 1.07862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89458E-01 :EFG004: EFG = 3.37410 *10**21 V / m**2 V20 TOT/SRF= 2.92206 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68705 0.00000 0.00000 -1.68705 0.00000 0.00000 0.00000 -1.68705 0.00000 0.00000 -1.68705 0.00000 0.00000 0.00000 3.37410 0.00000 0.00000 3.37410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.547 0.000 0.000 739.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.766 0.000 0.000 884.766 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589709E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653821E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653821E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216299E-02 :DEN : DENSITY INTEGRALS = -19163.383469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04879 -0.28817 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449301 -3.3449301 -3.3408254 -3.3408254 -3.3352643 :EIG00006: -3.3343924 -1.9699362 -1.9696940 -1.9691170 -1.9691170 :EIG00011: -1.9690601 -1.9690601 -1.9689497 -1.9689298 -1.9680800 :EIG00016: -1.9680346 -1.7318446 -1.7151720 -0.7947452 -0.6966820 :EIG00021: -0.5456625 -0.5456625 -0.5191230 -0.5105984 -0.5105984 :EIG00026: -0.4260522 -0.2542757 -0.1731008 0.2467112 0.2830560 :EIG00031: 0.2856462 0.3035060 0.3035060 0.3386835 0.3386835 :EIG00036: 0.3439798 0.3947192 0.4135092 0.4135092 0.4140445 :EIG00041: 0.4140445 0.4920018 0.5302262 0.5305995 0.5574851 :EIG00046: 0.5574851 0.5726131 0.6798192 0.7547849 0.7547849 :EIG00051: 0.7580510 0.7830700 0.8341048 0.8355786 0.8365078 :EIG00056: 0.8476185 0.8476185 0.8566664 0.8566664 0.8584435 :EIG00061: 0.8619342 0.8664166 0.8664166 0.8737619 0.8822684 :EIG00066: 0.8822684 0.8996989 0.9359791 0.9628352 0.9929034 :EIG00071: 1.0101744 1.0599946 1.0796932 1.0869761 1.0869761 :EIG00076: 1.1075380 1.1075380 1.1827673 1.2506537 1.2506537 :EIG00081: 1.2673520 1.3575633 1.4378137 1.4616526 1.4616526 :EIG00086: 1.5271089 1.5308347 1.5705701 1.5767861 1.5767861 :EIG00091: 1.6784298 1.6784298 1.6931343 1.7609146 1.8689589 :EIG00096: 1.9086477 1.9086477 1.9480164 1.9673809 1.9673809 :EIG00101: 1.9685310 1.9909452 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370338 0.421670 2.00000000 :BAN00039: 39 0.378902 0.441378 2.00000000 :BAN00040: 40 0.401020 0.443209 2.00000000 :BAN00041: 41 0.413527 0.460444 2.00000000 :BAN00042: 42 0.442474 0.496441 2.00000000 :BAN00043: 43 0.452436 0.530229 2.00000000 :BAN00044: 44 0.460567 0.547919 1.98184909 :BAN00045: 45 0.496552 0.558979 1.93237753 :BAN00046: 46 0.498450 0.558979 1.90579297 :BAN00047: 47 0.516289 0.658529 0.09574481 :BAN00048: 48 0.519792 0.681905 0.08423560 :BAN00049: 49 0.595559 0.754785 0.00000000 :BAN00050: 50 0.596014 0.754785 0.00000000 :BAN00051: 51 0.744233 0.834968 0.00000000 :BAN00052: 52 0.783070 0.836174 0.00000000 :BAN00053: 53 0.821856 0.841572 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.1998 0.0260 2.1174 4.3040 0.0000 1.3114 1.2895 1.1592 2.4396 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1280 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.918152 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.891505 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208989 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499086 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.366411 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841437094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241794720 Ry :2S 001: 2S -59.165223615 Ry :2PP001: 2P* -50.867532406 Ry :2P 001: 2P -49.950101161 Ry :3S 001: 3S -5.833854126 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.767 0.000 0.000 -584.767 :1S 002: 1S -860.074099184 Ry :2S 002: 2S -108.206316604 Ry :2PP002: 2P* -96.562897161 Ry :2P 002: 2P -93.875609430 Ry :3S 002: 3S -12.963131489 Ry :3PP002: 3P* -9.052088111 Ry :3P 002: 3P -8.683036260 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545786458 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.295 0.000 0.000 -763.295 :1S 004: 1S -2844.676140922 Ry :2S 004: 2S -451.660307238 Ry :2PP004: 2P* -425.874615966 Ry :2P 004: 2P -395.509262919 Ry :3S 004: 3S -95.665099960 Ry :3PP004: 3P* -84.799143515 Ry :3P 004: 3P -78.880654570 Ry :3DD004: 3D* -59.858825754 Ry :3D 004: 3D -58.592665935 Ry :4S 004: 4S -18.370952210 Ry :4PP004: 4P* -14.374141816 Ry :4P 004: 4P -13.116377895 Ry :4DD004: 4D* -6.567957226 Ry :4D 004: 4D -6.349841691 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841859 0.000000 14883.132022 14888.973882 :RTO002: 2 39.260839 0.000000 34991.573006 35030.833844 :RTO003: 3 15.200787 0.000000 304.050004 319.250791 :RTO004: 4 321.196477 0.000000 350518.815775 350840.012252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213795 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233122 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213539 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000532 :DIS : CHARGE DISTANCE ( 0.0003558 for atom 1 spin 1) 0.0001483 :BIG check (qbig,qrms,qtot) 0.119D-03 0.140D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10913 DISTAN 0.265D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.198D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.324D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9137 Expected 0.1143 Next 0.1722 All 0.8973 :INFO : Bounds 0.109D+00 0.200D+00 0.581D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.589 RED 0.914 PRED 0.114 NEXT 0.172 :INFO : DMIXM and Projections 0.109D+00 0.172D+00 :DIRP : |BROYD|= 0.133D-02 |PRATT|= 0.145D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.480D-02 |PRATT|= 0.684D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.780 0.000 0.000 154.780 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.471 0.000 0.000 121.471 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.780 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.471 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.780000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.471000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE758:758. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.87876 *10**21 V / m**2 V20 TOT/SRF= 0.76103 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43938 0.00000 0.00000 -0.43938 0.00000 0.00000 0.00000 -0.43938 0.00000 0.00000 -0.43938 0.00000 0.00000 0.00000 0.87876 0.00000 0.00000 0.87876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92370 *10**21 V / m**2 V20 TOT/SRF= -1.66598 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96185 0.00000 0.00000 0.96185 0.00000 0.00000 0.00000 0.96185 0.00000 0.00000 0.96185 0.00000 0.00000 0.00000 -1.92370 0.00000 0.00000 -1.92370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07934 *10**21 V / m**2 V20 TOT/SRF= 0.93474 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 1.07934 0.00000 0.00000 1.07934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.38243 *10**21 V / m**2 V20 TOT/SRF= 2.92927 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69121 0.00000 0.00000 -1.69121 0.00000 0.00000 0.00000 -1.69121 0.00000 0.00000 -1.69121 0.00000 0.00000 0.00000 3.38243 0.00000 0.00000 3.38243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.989 0.000 0.000 739.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.689 0.000 0.000 884.689 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585654E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585654E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :DEN : DENSITY INTEGRALS = -19163.384785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04890 -0.28826 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450140 -3.3450140 -3.3409093 -3.3409093 -3.3352853 :EIG00006: -3.3344133 -1.9699335 -1.9696913 -1.9691154 -1.9691154 :EIG00011: -1.9690585 -1.9690585 -1.9689469 -1.9689270 -1.9680784 :EIG00016: -1.9680329 -1.7318187 -1.7151462 -0.7947207 -0.6966556 :EIG00021: -0.5456348 -0.5456348 -0.5191030 -0.5105707 -0.5105707 :EIG00026: -0.4260333 -0.2542980 -0.1731121 0.2467159 0.2830352 :EIG00031: 0.2856736 0.3035303 0.3035303 0.3386556 0.3386556 :EIG00036: 0.3439409 0.3946343 0.4135270 0.4135270 0.4140141 :EIG00041: 0.4140141 0.4919787 0.5301319 0.5305846 0.5574422 :EIG00046: 0.5574422 0.5725265 0.6798173 0.7547715 0.7547715 :EIG00051: 0.7580669 0.7830942 0.8341343 0.8355319 0.8365047 :EIG00056: 0.8476484 0.8476484 0.8566921 0.8566921 0.8584725 :EIG00061: 0.8619519 0.8664421 0.8664421 0.8737871 0.8822981 :EIG00066: 0.8822981 0.8997260 0.9359963 0.9628551 0.9929218 :EIG00071: 1.0102024 1.0599858 1.0797051 1.0869716 1.0869716 :EIG00076: 1.1075471 1.1075471 1.1827765 1.2506581 1.2506581 :EIG00081: 1.2673646 1.3575540 1.4378087 1.4616505 1.4616505 :EIG00086: 1.5270827 1.5308471 1.5705577 1.5767697 1.5767697 :EIG00091: 1.6784417 1.6784417 1.6930997 1.7609182 1.8689546 :EIG00096: 1.9086414 1.9086414 1.9480337 1.9673827 1.9673827 :EIG00101: 1.9685366 1.9909462 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421628 2.00000000 :BAN00039: 39 0.378860 0.441338 2.00000000 :BAN00040: 40 0.401039 0.443161 2.00000000 :BAN00041: 41 0.413546 0.460375 2.00000000 :BAN00042: 42 0.442422 0.496417 2.00000000 :BAN00043: 43 0.452421 0.530134 2.00000000 :BAN00044: 44 0.460555 0.547908 1.98179835 :BAN00045: 45 0.496474 0.558937 1.93241595 :BAN00046: 46 0.498396 0.558937 1.90573443 :BAN00047: 47 0.516227 0.658508 0.09578016 :BAN00048: 48 0.519738 0.681897 0.08427111 :BAN00049: 49 0.595499 0.754772 0.00000000 :BAN00050: 50 0.595955 0.754772 0.00000000 :BAN00051: 51 0.744223 0.834994 0.00000000 :BAN00052: 52 0.783094 0.836204 0.00000000 :BAN00053: 53 0.821880 0.841600 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3114 1.2898 1.1594 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1284 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.936085 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.889506 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208945 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499024 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367941 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842444584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7392591689 = 26.2109830841 sum_i Sigma_oo(i)*n(i)/2= 82.1146620914 *n/2= 82.0120762386 :EORB -0.62809257943 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241820050 Ry :2S 001: 2S -59.165259258 Ry :2PP001: 2P* -50.867566345 Ry :2P 001: 2P -49.950135260 Ry :3S 001: 3S -5.833916364 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.910 0.000 0.000 -584.910 :1S 002: 1S -860.074096545 Ry :2S 002: 2S -108.206315978 Ry :2PP002: 2P* -96.562896370 Ry :2P 002: 2P -93.875608662 Ry :3S 002: 3S -12.963128904 Ry :3PP002: 3P* -9.052085535 Ry :3P 002: 3P -8.683033648 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545762024 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.217 0.000 0.000 -763.217 :1S 004: 1S -2844.676105790 Ry :2S 004: 2S -451.660272774 Ry :2PP004: 2P* -425.874581365 Ry :2P 004: 2P -395.509228367 Ry :3S 004: 3S -95.665066769 Ry :3PP004: 3P* -84.799110255 Ry :3P 004: 3P -78.880621392 Ry :3DD004: 3D* -59.858792382 Ry :3D 004: 3D -58.592632591 Ry :4S 004: 4S -18.370921700 Ry :4PP004: 4P* -14.374111453 Ry :4P 004: 4P -13.116347730 Ry :4DD004: 4D* -6.567927471 Ry :4D 004: 4D -6.349812002 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842242 0.000000 14883.131111 14888.973353 :RTO002: 2 39.260832 0.000000 34991.573137 35030.833970 :RTO003: 3 15.200782 0.000000 304.050008 319.250790 :RTO004: 4 321.195922 0.000000 350518.815482 350840.011404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471073 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0000798 for atom 1 spin 1) 0.0000290 :BIG check (qbig,qrms,qtot) 0.266D-04 0.294D-04 0.290D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.105D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.288D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.309D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.2993 Expected 0.1722 Next 0.8628 All 0.1624 :INFO : Bounds 0.219D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.226 RED 0.299 PRED 0.172 NEXT 0.863 :INFO : DMIXM and Projections 0.116D+00 0.863D+00 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.562D-04 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.117D-03 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233547 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965000 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.430286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.079 0.000 0.000 155.079 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.472 0.000 0.000 121.472 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.079 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.472 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.079000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.472000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE759:759. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.87769 *10**21 V / m**2 V20 TOT/SRF= 0.76010 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43884 0.00000 0.00000 -0.43884 0.00000 0.00000 0.00000 -0.43884 0.00000 0.00000 -0.43884 0.00000 0.00000 0.00000 0.87769 0.00000 0.00000 0.87769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92421 *10**21 V / m**2 V20 TOT/SRF= -1.66642 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96211 0.00000 0.00000 0.96211 0.00000 0.00000 0.00000 0.96211 0.00000 0.00000 0.96211 0.00000 0.00000 0.00000 -1.92421 0.00000 0.00000 -1.92421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07935 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07935 0.00000 0.00000 1.07935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89485E-01 :EFG004: EFG = 3.38251 *10**21 V / m**2 V20 TOT/SRF= 2.92934 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69125 0.00000 0.00000 -1.69125 0.00000 0.00000 0.00000 -1.69125 0.00000 0.00000 -1.69125 0.00000 0.00000 0.00000 3.38251 0.00000 0.00000 3.38251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.104 0.000 0.000 740.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.574 0.000 0.000 884.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :DEN : DENSITY INTEGRALS = -19163.385386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04890 -0.28827 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450132 -3.3450132 -3.3409085 -3.3409085 -3.3352807 :EIG00006: -3.3344088 -1.9699341 -1.9696920 -1.9691160 -1.9691160 :EIG00011: -1.9690591 -1.9690591 -1.9689475 -1.9689276 -1.9680790 :EIG00016: -1.9680335 -1.7318155 -1.7151431 -0.7947167 -0.6966509 :EIG00021: -0.5456313 -0.5456313 -0.5191004 -0.5105674 -0.5105674 :EIG00026: -0.4260305 -0.2543012 -0.1731146 0.2467180 0.2830341 :EIG00031: 0.2856778 0.3035341 0.3035341 0.3386550 0.3386550 :EIG00036: 0.3439403 0.3946321 0.4135310 0.4135310 0.4140122 :EIG00041: 0.4140122 0.4919801 0.5301309 0.5305861 0.5574421 :EIG00046: 0.5574421 0.5725257 0.6798176 0.7547720 0.7547720 :EIG00051: 0.7580685 0.7830959 0.8341380 0.8355305 0.8365041 :EIG00056: 0.8476517 0.8476517 0.8566949 0.8566949 0.8584754 :EIG00061: 0.8619539 0.8664450 0.8664450 0.8737901 0.8823016 :EIG00066: 0.8823016 0.8997290 0.9359986 0.9628576 0.9929233 :EIG00071: 1.0102058 1.0599856 1.0797068 1.0869714 1.0869714 :EIG00076: 1.1075481 1.1075481 1.1827785 1.2506586 1.2506586 :EIG00081: 1.2673659 1.3575532 1.4378080 1.4616506 1.4616506 :EIG00086: 1.5270806 1.5308489 1.5705550 1.5767686 1.5767686 :EIG00091: 1.6784436 1.6784436 1.6930965 1.7609180 1.8689544 :EIG00096: 1.9086404 1.9086404 1.9480347 1.9673831 1.9673831 :EIG00101: 1.9685369 1.9909477 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421626 2.00000000 :BAN00039: 39 0.378858 0.441338 2.00000000 :BAN00040: 40 0.401043 0.443160 2.00000000 :BAN00041: 41 0.413550 0.460374 2.00000000 :BAN00042: 42 0.442421 0.496418 2.00000000 :BAN00043: 43 0.452421 0.530133 2.00000000 :BAN00044: 44 0.460554 0.547909 1.98179568 :BAN00045: 45 0.496473 0.558937 1.93241615 :BAN00046: 46 0.498396 0.558937 1.90573093 :BAN00047: 47 0.516226 0.658508 0.09578222 :BAN00048: 48 0.519738 0.681897 0.08427501 :BAN00049: 49 0.595499 0.754772 0.00000000 :BAN00050: 50 0.595956 0.754772 0.00000000 :BAN00051: 51 0.744223 0.834997 0.00000000 :BAN00052: 52 0.783096 0.836207 0.00000000 :BAN00053: 53 0.821882 0.841603 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3105 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.889884 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905729 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208155 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498984 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367187 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842729816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241813997 Ry :2S 001: 2S -59.165252032 Ry :2PP001: 2P* -50.867559179 Ry :2P 001: 2P -49.950128089 Ry :3S 001: 3S -5.833913825 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.960 0.000 0.000 -584.960 :1S 002: 1S -860.074093489 Ry :2S 002: 2S -108.206313917 Ry :2PP002: 2P* -96.562894114 Ry :2P 002: 2P -93.875606430 Ry :3S 002: 3S -12.963129396 Ry :3PP002: 3P* -9.052086040 Ry :3P 002: 3P -8.683034197 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757129 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.123 0.000 0.000 -763.123 :1S 004: 1S -2844.676102381 Ry :2S 004: 2S -451.660269411 Ry :2PP004: 2P* -425.874577994 Ry :2P 004: 2P -395.509224999 Ry :3S 004: 3S -95.665063486 Ry :3PP004: 3P* -84.799106968 Ry :3P 004: 3P -78.880618109 Ry :3DD004: 3D* -59.858789089 Ry :3D 004: 3D -58.592629298 Ry :4S 004: 4S -18.370918493 Ry :4PP004: 4P* -14.374108247 Ry :4P 004: 4P -13.116344526 Ry :4DD004: 4D* -6.567924270 Ry :4D 004: 4D -6.349808802 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841810 0.000000 14883.131580 14888.973390 :RTO002: 2 39.260475 0.000000 34991.573265 35030.833740 :RTO003: 3 15.200775 0.000000 304.050007 319.250782 :RTO004: 4 321.195851 0.000000 350518.815492 350840.011343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472550 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233297 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213330 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233547 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965000 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001283 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0001283 for atom 1 spin 1) 0.0000498 :BIG check (qbig,qrms,qtot) 0.428D-04 0.477D-04 0.498D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.298D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.304D+01 :INFO : Block 5 0.183D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 5.5149 Expected 0.8628 Next 0.1315 All 6.5279 :INFO : Bounds 0.579D-01 0.200D+00 0.761D+00 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 5.515 PRED 0.863 NEXT 0.131 :INFO : DMIXM and Projections 0.579D-01 0.131D+00 :DIRP : |BROYD|= 0.704D-04 |PRATT|= 0.791D-04 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.383D-03 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233519 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.144 0.000 0.000 155.144 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.451 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.144 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.144000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.451000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE760:760. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.87854 *10**21 V / m**2 V20 TOT/SRF= 0.76084 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43927 0.00000 0.00000 -0.43927 0.00000 0.00000 0.00000 -0.43927 0.00000 0.00000 -0.43927 0.00000 0.00000 0.00000 0.87854 0.00000 0.00000 0.87854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92377 *10**21 V / m**2 V20 TOT/SRF= -1.66604 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96189 0.00000 0.00000 0.96189 0.00000 0.00000 0.00000 0.96189 0.00000 0.00000 0.96189 0.00000 0.00000 0.00000 -1.92377 0.00000 0.00000 -1.92377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07930 *10**21 V / m**2 V20 TOT/SRF= 0.93470 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 -0.53965 0.00000 0.00000 -0.53965 0.00000 0.00000 0.00000 1.07930 0.00000 0.00000 1.07930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.38201 *10**21 V / m**2 V20 TOT/SRF= 2.92891 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69101 0.00000 0.00000 -1.69101 0.00000 0.00000 0.00000 -1.69101 0.00000 0.00000 -1.69101 0.00000 0.00000 0.00000 3.38201 0.00000 0.00000 3.38201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.051 0.000 0.000 740.051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.632 0.000 0.000 884.632 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653807E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216198E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216198E-02 :DEN : DENSITY INTEGRALS = -19163.385068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04889 -0.28826 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450100 -3.3450100 -3.3409053 -3.3409053 -3.3352812 :EIG00006: -3.3344092 -1.9699329 -1.9696908 -1.9691148 -1.9691148 :EIG00011: -1.9690579 -1.9690579 -1.9689464 -1.9689265 -1.9680778 :EIG00016: -1.9680324 -1.7318185 -1.7151461 -0.7947196 -0.6966541 :EIG00021: -0.5456345 -0.5456345 -0.5191028 -0.5105705 -0.5105705 :EIG00026: -0.4260328 -0.2542985 -0.1731126 0.2467169 0.2830358 :EIG00031: 0.2856747 0.3035313 0.3035313 0.3386569 0.3386569 :EIG00036: 0.3439423 0.3946367 0.4135285 0.4135285 0.4140147 :EIG00041: 0.4140147 0.4919808 0.5301354 0.5305864 0.5574444 :EIG00046: 0.5574444 0.5725296 0.6798177 0.7547727 0.7547727 :EIG00051: 0.7580670 0.7830938 0.8341345 0.8355332 0.8365045 :EIG00056: 0.8476484 0.8476484 0.8566920 0.8566920 0.8584723 :EIG00061: 0.8619518 0.8664421 0.8664421 0.8737872 0.8822981 :EIG00066: 0.8822981 0.8997262 0.9359964 0.9628554 0.9929216 :EIG00071: 1.0102028 1.0599862 1.0797055 1.0869716 1.0869716 :EIG00076: 1.1075471 1.1075471 1.1827771 1.2506582 1.2506582 :EIG00081: 1.2673648 1.3575540 1.4378087 1.4616507 1.4616507 :EIG00086: 1.5270827 1.5308474 1.5705570 1.5767699 1.5767699 :EIG00091: 1.6784422 1.6784422 1.6930997 1.7609179 1.8689547 :EIG00096: 1.9086411 1.9086411 1.9480336 1.9673829 1.9673829 :EIG00101: 1.9685366 1.9909469 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370313 0.421629 2.00000000 :BAN00039: 39 0.378861 0.441340 2.00000000 :BAN00040: 40 0.401040 0.443163 2.00000000 :BAN00041: 41 0.413547 0.460377 2.00000000 :BAN00042: 42 0.442424 0.496419 2.00000000 :BAN00043: 43 0.452422 0.530138 2.00000000 :BAN00044: 44 0.460555 0.547909 1.98179882 :BAN00045: 45 0.496477 0.558940 1.93241416 :BAN00046: 46 0.498399 0.558940 1.90573452 :BAN00047: 47 0.516229 0.658509 0.09578015 :BAN00048: 48 0.519741 0.681898 0.08427234 :BAN00049: 49 0.595502 0.754773 0.00000000 :BAN00050: 50 0.595958 0.754773 0.00000000 :BAN00051: 51 0.744224 0.834994 0.00000000 :BAN00052: 52 0.783094 0.836204 0.00000000 :BAN00053: 53 0.821880 0.841600 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 41.678173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 3.2444 8.828329.1705 0.3856 2.7899 6.0384 0.0000 3.6131 8.8085 7.0865 9.6624 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 3.1576 0.3641 2.7664 0.3702 29.0986 0.3954 0.3795 0.3703 :VZZ001: EFG INSIDE SPHERE 1 = 169.417840 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 22.778636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.6003 8.673611.3744 0.1153 4.5631 4.1105 0.0000 2.4438 2.0436 2.3349 4.5521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 1.4860 0.3714 8.6610 0.3747 1.4135 0.3710 0.1149 0.3793 :VZZ002: EFG INSIDE SPHERE 2 = -361.135876 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 46.703390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 3.335342.6615 0.5513 0.118133.9109 8.7507 0.0000 0.1447 0.0259 0.1068 0.2739 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 1.4782 0.3574 42.4909 0.3530 0.5215 0.3953 0.1091 0.3782 :VZZ003: EFG INSIDE SPHERE 3 = -1278.375306 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 48.883547 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 3.3865 6.200910.876728.3478 2.3188 3.8822 0.0000 0.6247 1.4803 1.6704 7.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 1.5343 0.3559 1.4293 0.3553 10.8569 0.3777 28.3417 0.3889 :VZZ004: EFG INSIDE SPHERE 4 = -481.725170 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 111.166518 :SUM : SUM OF EIGENVALUES = -81.842705770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241814927 Ry :2S 001: 2S -59.165253532 Ry :2PP001: 2P* -50.867560663 Ry :2P 001: 2P -49.950129574 Ry :3S 001: 3S -5.833912087 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.945 0.000 0.000 -584.945 :1S 002: 1S -860.074093437 Ry :2S 002: 2S -108.206313426 Ry :2PP002: 2P* -96.562893698 Ry :2P 002: 2P -93.875606005 Ry :3S 002: 3S -12.963128254 Ry :3PP002: 3P* -9.052084902 Ry :3P 002: 3P -8.683033051 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545760076 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.171 0.000 0.000 -763.171 :1S 004: 1S -2844.676106258 Ry :2S 004: 2S -451.660273223 Ry :2PP004: 2P* -425.874581818 Ry :2P 004: 2P -395.509228819 Ry :3S 004: 3S -95.665067180 Ry :3PP004: 3P* -84.799110669 Ry :3P 004: 3P -78.880621802 Ry :3DD004: 3D* -59.858792800 Ry :3D 004: 3D -58.592633007 Ry :4S 004: 4S -18.370921947 Ry :4PP004: 4P* -14.374111689 Ry :4P 004: 4P -13.116347951 Ry :4DD004: 4D* -6.567927659 Ry :4D 004: 4D -6.349812185 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 58.335935 0.000000 14883.131226 14941.467161 :RTO002: 2 109.580863 0.000000 34991.573122 35101.153985 :RTO003: 3 34.765021 0.000000 304.050007 338.815028 :RTO004: 4 741.457800 0.000000 350518.815469 351260.273269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 107.7931455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.6773280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 40.7778762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 48.7033898 :NTO004: TOTAL CHARGE IN SPHERE 4 = 94.8810368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 583.87241 0.42475 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233519 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 19.9948927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 9.1495757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 31.0061372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 29.0315525 :DIS : CHARGE DISTANCE (31.0061372 for atom 3 spin 1) 22.2955396 :BIG check (qbig,qrms,qtot) 0.103D+02 0.169D+02 0.223D+02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.461D+02 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.142D+03 % :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.166D+01 :INFO : Block 5 0.143D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction ******** Expected 0.1315 Next 0.0001 All ******** :INFO : Bounds 0.290D-01 0.200D+00 0.100D+03 0.290D-01 :DIRM : MEMORY 8/8 RESCALE 3.955 RED ****** PRED 0.131 NEXT 0.000 :INFO : DMIXM and Projections 0.290D-01 0.641D-04 :DIRP : |BROYD|= 0.126D-02 |PRATT|= 0.575D+01 ANGLE= 72.0 DEGREES :DIRB : |BROYD|= 0.526D-02 |PRATT|= 0.140D+02 ANGLE= 80.4 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4228675 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443574 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.106 0.000 0.000 155.106 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.461 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.106 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE761:761. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.89420 *10**21 V / m**2 V20 TOT/SRF= 0.77440 -0.03412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44710 0.00000 0.00000 -0.44710 0.00000 0.00000 0.00000 -0.44710 0.00000 0.00000 -0.44710 0.00000 0.00000 0.00000 0.89420 0.00000 0.00000 0.89420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.92236 *10**21 V / m**2 V20 TOT/SRF= -1.66481 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96118 0.00000 0.00000 0.96118 0.00000 0.00000 0.00000 0.96118 0.00000 0.00000 0.96118 0.00000 0.00000 0.00000 -1.92236 0.00000 0.00000 -1.92236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07617 *10**21 V / m**2 V20 TOT/SRF= 0.93199 -0.09358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53809 0.00000 0.00000 -0.53809 0.00000 0.00000 0.00000 -0.53809 0.00000 0.00000 -0.53809 0.00000 0.00000 0.00000 1.07617 0.00000 0.00000 1.07617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37249 *10**21 V / m**2 V20 TOT/SRF= 2.92066 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68624 0.00000 0.00000 -1.68624 0.00000 0.00000 0.00000 -1.68624 0.00000 0.00000 -1.68624 0.00000 0.00000 0.00000 3.37249 0.00000 0.00000 3.37249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.676 0.000 0.000 739.676 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.853 0.000 0.000 883.853 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590423E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653983E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653983E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216241E-02 :DEN : DENSITY INTEGRALS = -19163.393532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28818 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83429 v5,v5c,v5x -1.04879 -0.28818 -0.76061 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63478 v5,v5c,v5x 0.33438 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449262 -3.3449262 -3.3408215 -3.3408215 -3.3352616 :EIG00006: -3.3343896 -1.9699570 -1.9697149 -1.9691380 -1.9691380 :EIG00011: -1.9690811 -1.9690811 -1.9689707 -1.9689508 -1.9681011 :EIG00016: -1.9680557 -1.7318015 -1.7151297 -0.7946815 -0.6966018 :EIG00021: -0.5456249 -0.5456249 -0.5190900 -0.5105621 -0.5105621 :EIG00026: -0.4260099 -0.2542980 -0.1731277 0.2467443 0.2830353 :EIG00031: 0.2857097 0.3035647 0.3035647 0.3386756 0.3386756 :EIG00036: 0.3439859 0.3947111 0.4135731 0.4135731 0.4140273 :EIG00041: 0.4140273 0.4919942 0.5302251 0.5305909 0.5574757 :EIG00046: 0.5574757 0.5726122 0.6798204 0.7547753 0.7547753 :EIG00051: 0.7580638 0.7830981 0.8341681 0.8355705 0.8365054 :EIG00056: 0.8476787 0.8476787 0.8567232 0.8567232 0.8584995 :EIG00061: 0.8619777 0.8664783 0.8664783 0.8738214 0.8823327 :EIG00066: 0.8823327 0.8997209 0.9360275 0.9628612 0.9929351 :EIG00071: 1.0102021 1.0599978 1.0797090 1.0869799 1.0869799 :EIG00076: 1.1075566 1.1075566 1.1827784 1.2506630 1.2506630 :EIG00081: 1.2673715 1.3575600 1.4377973 1.4616524 1.4616524 :EIG00086: 1.5270908 1.5308396 1.5705460 1.5767792 1.5767792 :EIG00091: 1.6784464 1.6784464 1.6931164 1.7609104 1.8689553 :EIG00096: 1.9086396 1.9086396 1.9480221 1.9673793 1.9673793 :EIG00101: 1.9685367 1.9909664 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370337 0.421653 2.00000000 :BAN00039: 39 0.378884 0.441370 2.00000000 :BAN00040: 40 0.401085 0.443199 2.00000000 :BAN00041: 41 0.413592 0.460439 2.00000000 :BAN00042: 42 0.442465 0.496435 2.00000000 :BAN00043: 43 0.452433 0.530228 2.00000000 :BAN00044: 44 0.460564 0.547915 1.98184643 :BAN00045: 45 0.496549 0.558971 1.93237651 :BAN00046: 46 0.498446 0.558971 1.90579062 :BAN00047: 47 0.516280 0.658522 0.09574651 :BAN00048: 48 0.519786 0.681906 0.08423994 :BAN00049: 49 0.595555 0.754775 0.00000000 :BAN00050: 50 0.596011 0.754775 0.00000000 :BAN00051: 51 0.744226 0.835023 0.00000000 :BAN00052: 52 0.783098 0.836235 0.00000000 :BAN00053: 53 0.821898 0.841631 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1999 0.0260 2.1174 4.3041 0.0000 1.3106 1.2899 1.1576 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1280 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.870087 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5871 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.908591 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4961 0.0451 0.0128 1.4813 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3255 0.3053 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.208884 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499038 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.365665 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.840909044 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241769309 Ry :2S 001: 2S -59.165201463 Ry :2PP001: 2P* -50.867509568 Ry :2P 001: 2P -49.950078390 Ry :3S 001: 3S -5.833849063 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.842 0.000 0.000 -584.842 :1S 002: 1S -860.074110468 Ry :2S 002: 2S -108.206330251 Ry :2PP002: 2P* -96.562910382 Ry :2P 002: 2P -93.875622709 Ry :3S 002: 3S -12.963151582 Ry :3PP002: 3P* -9.052108331 Ry :3P 002: 3P -8.683056629 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545645987 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.554 0.000 0.000 -762.554 :1S 004: 1S -2844.676035088 Ry :2S 004: 2S -451.660201936 Ry :2PP004: 2P* -425.874510527 Ry :2P 004: 2P -395.509157530 Ry :3S 004: 3S -95.664997868 Ry :3PP004: 3P* -84.799041211 Ry :3P 004: 3P -78.880552606 Ry :3DD004: 3D* -59.858723086 Ry :3D 004: 3D -58.592563362 Ry :4S 004: 4S -18.370866670 Ry :4PP004: 4P* -14.374057430 Ry :4P 004: 4P -13.116294962 Ry :4DD004: 4D* -6.567877574 Ry :4D 004: 4D -6.349762551 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841466 0.000000 14883.130552 14888.972018 :RTO002: 2 39.260754 0.000000 34991.572389 35030.833143 :RTO003: 3 15.200503 0.000000 304.049954 319.250457 :RTO004: 4 321.194654 0.000000 350518.813470 350840.008124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467252 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4211982 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4228675 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000595 :DIS : CHARGE DISTANCE ( 0.0004020 for atom 1 spin 1) 0.0002173 :BIG check (qbig,qrms,qtot) 0.134D-03 0.176D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.257D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.208D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.143D+01 :INFO : Block 5 0.144D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.1255 All 0.0000 :INFO : Bounds 0.579D-01 0.200D+00 0.797D+00 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 3.965 RED 0.000 PRED 0.000 NEXT 0.126 :INFO : DMIXM and Projections 0.579D-01 0.126D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.644D-04 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.532D-02 |PRATT|= 0.378D-03 ANGLE= 82.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470954 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964935 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.834 0.000 0.000 154.834 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.299 0.000 0.000 121.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.834 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.299000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE762:762. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.87770 *10**21 V / m**2 V20 TOT/SRF= 0.76011 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43885 0.00000 0.00000 -0.43885 0.00000 0.00000 0.00000 -0.43885 0.00000 0.00000 -0.43885 0.00000 0.00000 0.00000 0.87770 0.00000 0.00000 0.87770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92333 *10**21 V / m**2 V20 TOT/SRF= -1.66565 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96166 0.00000 0.00000 0.96166 0.00000 0.00000 0.00000 0.96166 0.00000 0.00000 0.96166 0.00000 0.00000 0.00000 -1.92333 0.00000 0.00000 -1.92333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07948 *10**21 V / m**2 V20 TOT/SRF= 0.93485 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07948 0.00000 0.00000 1.07948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.38232 *10**21 V / m**2 V20 TOT/SRF= 2.92917 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69116 0.00000 0.00000 -1.69116 0.00000 0.00000 0.00000 -1.69116 0.00000 0.00000 -1.69116 0.00000 0.00000 0.00000 3.38232 0.00000 0.00000 3.38232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.108 0.000 0.000 740.108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.675 0.000 0.000 884.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653808E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216201E-02 :DEN : DENSITY INTEGRALS = -19163.384554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04890 -0.28827 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450105 -3.3450105 -3.3409058 -3.3409058 -3.3352795 :EIG00006: -3.3344076 -1.9699310 -1.9696889 -1.9691130 -1.9691130 :EIG00011: -1.9690561 -1.9690561 -1.9689444 -1.9689245 -1.9680760 :EIG00016: -1.9680306 -1.7318208 -1.7151484 -0.7947226 -0.6966578 :EIG00021: -0.5456363 -0.5456363 -0.5191046 -0.5105722 -0.5105722 :EIG00026: -0.4260350 -0.2542978 -0.1731113 0.2467154 0.2830369 :EIG00031: 0.2856720 0.3035287 0.3035287 0.3386575 0.3386575 :EIG00036: 0.3439415 0.3946360 0.4135256 0.4135256 0.4140155 :EIG00041: 0.4140155 0.4919822 0.5301346 0.5305879 0.5574450 :EIG00046: 0.5574450 0.5725289 0.6798178 0.7547737 0.7547737 :EIG00051: 0.7580668 0.7830925 0.8341309 0.8355330 0.8365045 :EIG00056: 0.8476448 0.8476448 0.8566885 0.8566885 0.8584689 :EIG00061: 0.8619490 0.8664382 0.8664382 0.8737836 0.8822943 :EIG00066: 0.8822943 0.8997255 0.9359935 0.9628543 0.9929199 :EIG00071: 1.0102017 1.0599860 1.0797051 1.0869713 1.0869713 :EIG00076: 1.1075461 1.1075461 1.1827768 1.2506578 1.2506578 :EIG00081: 1.2673641 1.3575541 1.4378099 1.4616507 1.4616507 :EIG00086: 1.5270833 1.5308473 1.5705580 1.5767701 1.5767701 :EIG00091: 1.6784417 1.6784417 1.6930999 1.7609185 1.8689548 :EIG00096: 1.9086414 1.9086414 1.9480340 1.9673833 1.9673833 :EIG00101: 1.9685365 1.9909457 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370313 0.421629 2.00000000 :BAN00039: 39 0.378862 0.441341 2.00000000 :BAN00040: 40 0.401037 0.443163 2.00000000 :BAN00041: 41 0.413544 0.460377 2.00000000 :BAN00042: 42 0.442424 0.496420 2.00000000 :BAN00043: 43 0.452422 0.530137 2.00000000 :BAN00044: 44 0.460555 0.547910 1.98179650 :BAN00045: 45 0.496477 0.558940 1.93241295 :BAN00046: 46 0.498399 0.558940 1.90572982 :BAN00047: 47 0.516229 0.658510 0.09578004 :BAN00048: 48 0.519741 0.681898 0.08427307 :BAN00049: 49 0.595502 0.754774 0.00000000 :BAN00050: 50 0.595958 0.754774 0.00000000 :BAN00051: 51 0.744225 0.834991 0.00000000 :BAN00052: 52 0.783092 0.836201 0.00000000 :BAN00053: 53 0.821877 0.841596 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3105 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.889501 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905708 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421344 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208104 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498990 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367169 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842728321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241813260 Ry :2S 001: 2S -59.165252440 Ry :2PP001: 2P* -50.867559480 Ry :2P 001: 2P -49.950128399 Ry :3S 001: 3S -5.833911871 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.979 0.000 0.000 -584.979 :1S 002: 1S -860.074091249 Ry :2S 002: 2S -108.206311313 Ry :2PP002: 2P* -96.562891571 Ry :2P 002: 2P -93.875603881 Ry :3S 002: 3S -12.963126387 Ry :3PP002: 3P* -9.052083039 Ry :3P 002: 3P -8.683031194 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545767393 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.203 0.000 0.000 -763.203 :1S 004: 1S -2844.676113104 Ry :2S 004: 2S -451.660280043 Ry :2PP004: 2P* -425.874588644 Ry :2P 004: 2P -395.509235643 Ry :3S 004: 3S -95.665073810 Ry :3PP004: 3P* -84.799117312 Ry :3P 004: 3P -78.880628423 Ry :3DD004: 3D* -59.858799465 Ry :3D 004: 3D -58.592639667 Ry :4S 004: 4S -18.370927419 Ry :4PP004: 4P* -14.374117079 Ry :4P 004: 4P -13.116353238 Ry :4DD004: 4D* -6.567932710 Ry :4D 004: 4D -6.349817200 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841783 0.000000 14883.130922 14888.972705 :RTO002: 2 39.260442 0.000000 34991.573021 35030.833463 :RTO003: 3 15.200792 0.000000 304.050011 319.250802 :RTO004: 4 321.196038 0.000000 350518.815549 350840.011586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233273 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213440 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470954 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233507 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964935 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000311 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0001143 for atom 1 spin 1) 0.0000417 :BIG check (qbig,qrms,qtot) 0.381D-04 0.423D-04 0.417D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.297D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.203D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.143D+01 :INFO : Block 5 0.147D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 1.0680 Expected 0.1255 Next 0.0863 All 0.9786 :INFO : Bounds 0.592D-01 0.200D+00 0.116D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.951 RED 1.068 PRED 0.126 NEXT 0.086 :INFO : DMIXM and Projections 0.592D-01 0.863D-01 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.757D-04 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.789D-03 |PRATT|= 0.378D-03 ANGLE= 131.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470813 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.129 0.000 0.000 155.129 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.472 0.000 0.000 121.472 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.129 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.472 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.129000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.472000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE763:763. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.88082 *10**21 V / m**2 V20 TOT/SRF= 0.76281 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44041 0.00000 0.00000 -0.44041 0.00000 0.00000 0.00000 -0.44041 0.00000 0.00000 -0.44041 0.00000 0.00000 0.00000 0.88082 0.00000 0.00000 0.88082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92749 *10**21 V / m**2 V20 TOT/SRF= -1.66925 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96374 0.00000 0.00000 0.96374 0.00000 0.00000 0.00000 0.96374 0.00000 0.00000 0.96374 0.00000 0.00000 0.00000 -1.92749 0.00000 0.00000 -1.92749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07935 *10**21 V / m**2 V20 TOT/SRF= 0.93474 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 1.07935 0.00000 0.00000 1.07935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89488E-01 :EFG004: EFG = 3.38221 *10**21 V / m**2 V20 TOT/SRF= 2.92908 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69111 0.00000 0.00000 -1.69111 0.00000 0.00000 0.00000 -1.69111 0.00000 0.00000 -1.69111 0.00000 0.00000 0.00000 3.38221 0.00000 0.00000 3.38221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.957 0.000 0.000 739.957 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.482 0.000 0.000 884.482 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653706E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :DEN : DENSITY INTEGRALS = -19163.385761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04890 -0.28827 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450120 -3.3450120 -3.3409073 -3.3409073 -3.3352847 :EIG00006: -3.3344127 -1.9699393 -1.9696972 -1.9691205 -1.9691205 :EIG00011: -1.9690636 -1.9690636 -1.9689525 -1.9689326 -1.9680833 :EIG00016: -1.9680379 -1.7318111 -1.7151386 -0.7947149 -0.6966497 :EIG00021: -0.5456275 -0.5456275 -0.5190968 -0.5105634 -0.5105634 :EIG00026: -0.4260279 -0.2543036 -0.1731176 0.2467187 0.2830320 :EIG00031: 0.2856791 0.3035355 0.3035355 0.3386521 0.3386521 :EIG00036: 0.3439402 0.3946329 0.4135319 0.4135319 0.4140092 :EIG00041: 0.4140092 0.4919766 0.5301318 0.5305829 0.5574398 :EIG00046: 0.5574398 0.5725274 0.6798165 0.7547700 0.7547700 :EIG00051: 0.7580688 0.7830979 0.8341434 0.8355304 0.8365037 :EIG00056: 0.8476573 0.8476573 0.8567000 0.8567000 0.8584807 :EIG00061: 0.8619582 0.8664506 0.8664506 0.8737951 0.8823073 :EIG00066: 0.8823073 0.8997316 0.9360023 0.9628598 0.9929250 :EIG00071: 1.0102089 1.0599846 1.0797069 1.0869718 1.0869718 :EIG00076: 1.1075495 1.1075495 1.1827801 1.2506586 1.2506586 :EIG00081: 1.2673658 1.3575522 1.4378060 1.4616508 1.4616508 :EIG00086: 1.5270794 1.5308513 1.5705526 1.5767676 1.5767676 :EIG00091: 1.6784444 1.6784444 1.6930942 1.7609167 1.8689546 :EIG00096: 1.9086399 1.9086399 1.9480329 1.9673827 1.9673827 :EIG00101: 1.9685361 1.9909492 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421624 2.00000000 :BAN00039: 39 0.378855 0.441336 2.00000000 :BAN00040: 40 0.401044 0.443158 2.00000000 :BAN00041: 41 0.413551 0.460373 2.00000000 :BAN00042: 42 0.442419 0.496415 2.00000000 :BAN00043: 43 0.452419 0.530134 2.00000000 :BAN00044: 44 0.460553 0.547906 1.98179848 :BAN00045: 45 0.496473 0.558935 1.93241656 :BAN00046: 46 0.498395 0.558935 1.90573560 :BAN00047: 47 0.516226 0.658507 0.09577904 :BAN00048: 48 0.519737 0.681896 0.08427032 :BAN00049: 49 0.595499 0.754770 0.00000000 :BAN00050: 50 0.595955 0.754770 0.00000000 :BAN00051: 51 0.744222 0.835002 0.00000000 :BAN00052: 52 0.783098 0.836213 0.00000000 :BAN00053: 53 0.821886 0.841608 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3105 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.888194 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905885 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208178 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498975 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367005 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842804990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241820999 Ry :2S 001: 2S -59.165252942 Ry :2PP001: 2P* -50.867560876 Ry :2P 001: 2P -49.950129712 Ry :3S 001: 3S -5.833913974 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.833 0.000 0.000 -584.833 :1S 002: 1S -860.074098086 Ry :2S 002: 2S -108.206318899 Ry :2PP002: 2P* -96.562899015 Ry :2P 002: 2P -93.875611337 Ry :3S 002: 3S -12.963134380 Ry :3PP002: 3P* -9.052090968 Ry :3P 002: 3P -8.683039103 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757093 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.063 0.000 0.000 -763.063 :1S 004: 1S -2844.676094463 Ry :2S 004: 2S -451.660261561 Ry :2PP004: 2P* -425.874570136 Ry :2P 004: 2P -395.509217143 Ry :3S 004: 3S -95.665055758 Ry :3PP004: 3P* -84.799099230 Ry :3P 004: 3P -78.880610387 Ry :3DD004: 3D* -59.858781337 Ry :3D 004: 3D -58.592621550 Ry :4S 004: 4S -18.370911567 Ry :4PP004: 4P* -14.374101375 Ry :4P 004: 4P -13.116337721 Ry :4DD004: 4D* -6.567917629 Ry :4D 004: 4D -6.349802187 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841829 0.000000 14883.134458 14888.976287 :RTO002: 2 39.260498 0.000000 34991.574265 35030.834763 :RTO003: 3 15.200780 0.000000 304.050002 319.250782 :RTO004: 4 321.195664 0.000000 350518.815882 350840.011546 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470813 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213538 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0001492 for atom 1 spin 1) 0.0000561 :BIG check (qbig,qrms,qtot) 0.497D-04 0.551D-04 0.561D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.278D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.223D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.142D+01 :INFO : Block 5 0.148D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 1.0207 Expected 0.0863 Next 0.0786 All 1.0937 :INFO : Bounds 0.541D-01 0.200D+00 0.127D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.967 RED 1.021 PRED 0.086 NEXT 0.079 :INFO : DMIXM and Projections 0.541D-01 0.786D-01 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.650D-04 ANGLE= 107.4 DEGREES :DIRB : |BROYD|= 0.587D-04 |PRATT|= 0.378D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.124 0.000 0.000 155.124 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.419 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.124 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.124000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.419000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE764:764. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.88042 *10**21 V / m**2 V20 TOT/SRF= 0.76247 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44021 0.00000 0.00000 -0.44021 0.00000 0.00000 0.00000 -0.44021 0.00000 0.00000 -0.44021 0.00000 0.00000 0.00000 0.88042 0.00000 0.00000 0.88042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92726 *10**21 V / m**2 V20 TOT/SRF= -1.66905 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96363 0.00000 0.00000 0.96363 0.00000 0.00000 0.00000 0.96363 0.00000 0.00000 0.96363 0.00000 0.00000 0.00000 -1.92726 0.00000 0.00000 -1.92726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07935 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07935 0.00000 0.00000 1.07935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.38229 *10**21 V / m**2 V20 TOT/SRF= 2.92915 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69114 0.00000 0.00000 -1.69114 0.00000 0.00000 0.00000 -1.69114 0.00000 0.00000 -1.69114 0.00000 0.00000 0.00000 3.38229 0.00000 0.00000 3.38229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.958 0.000 0.000 739.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.495 0.000 0.000 884.495 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585280E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585280E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :DEN : DENSITY INTEGRALS = -19163.385716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04890 -0.28827 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450118 -3.3450118 -3.3409071 -3.3409071 -3.3352837 :EIG00006: -3.3344117 -1.9699385 -1.9696964 -1.9691198 -1.9691198 :EIG00011: -1.9690629 -1.9690629 -1.9689518 -1.9689319 -1.9680826 :EIG00016: -1.9680372 -1.7318118 -1.7151393 -0.7947153 -0.6966500 :EIG00021: -0.5456281 -0.5456281 -0.5190973 -0.5105640 -0.5105640 :EIG00026: -0.4260283 -0.2543032 -0.1731171 0.2467186 0.2830324 :EIG00031: 0.2856787 0.3035352 0.3035352 0.3386527 0.3386527 :EIG00036: 0.3439403 0.3946331 0.4135317 0.4135317 0.4140098 :EIG00041: 0.4140098 0.4919774 0.5301320 0.5305836 0.5574404 :EIG00046: 0.5574404 0.5725275 0.6798167 0.7547704 0.7547704 :EIG00051: 0.7580688 0.7830975 0.8341425 0.8355306 0.8365038 :EIG00056: 0.8476564 0.8476564 0.8566992 0.8566992 0.8584799 :EIG00061: 0.8619575 0.8664498 0.8664498 0.8737943 0.8823064 :EIG00066: 0.8823064 0.8997312 0.9360018 0.9628594 0.9929246 :EIG00071: 1.0102084 1.0599848 1.0797068 1.0869717 1.0869717 :EIG00076: 1.1075492 1.1075492 1.1827799 1.2506586 1.2506586 :EIG00081: 1.2673657 1.3575524 1.4378063 1.4616508 1.4616508 :EIG00086: 1.5270797 1.5308510 1.5705529 1.5767678 1.5767678 :EIG00091: 1.6784443 1.6784443 1.6930947 1.7609168 1.8689546 :EIG00096: 1.9086400 1.9086400 1.9480331 1.9673827 1.9673827 :EIG00101: 1.9685362 1.9909490 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421624 2.00000000 :BAN00039: 39 0.378856 0.441337 2.00000000 :BAN00040: 40 0.401044 0.443158 2.00000000 :BAN00041: 41 0.413550 0.460374 2.00000000 :BAN00042: 42 0.442420 0.496415 2.00000000 :BAN00043: 43 0.452420 0.530134 2.00000000 :BAN00044: 44 0.460553 0.547906 1.98179815 :BAN00045: 45 0.496473 0.558936 1.93241621 :BAN00046: 46 0.498395 0.558936 1.90573493 :BAN00047: 47 0.516226 0.658507 0.09577956 :BAN00048: 48 0.519737 0.681896 0.08427115 :BAN00049: 49 0.595499 0.754770 0.00000000 :BAN00050: 50 0.595956 0.754770 0.00000000 :BAN00051: 51 0.744222 0.835001 0.00000000 :BAN00052: 52 0.783098 0.836212 0.00000000 :BAN00053: 53 0.821885 0.841608 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3105 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.888473 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905873 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208173 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367021 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842786513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241819870 Ry :2S 001: 2S -59.165252325 Ry :2PP001: 2P* -50.867560190 Ry :2P 001: 2P -49.950129032 Ry :3S 001: 3S -5.833913531 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.836 0.000 0.000 -584.836 :1S 002: 1S -860.074097216 Ry :2S 002: 2S -108.206318037 Ry :2PP002: 2P* -96.562898153 Ry :2P 002: 2P -93.875610475 Ry :3S 002: 3S -12.963133612 Ry :3PP002: 3P* -9.052090207 Ry :3P 002: 3P -8.683038346 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757338 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.073 0.000 0.000 -763.073 :1S 004: 1S -2844.676095752 Ry :2S 004: 2S -451.660262837 Ry :2PP004: 2P* -425.874571415 Ry :2P 004: 2P -395.509218422 Ry :3S 004: 3S -95.665056996 Ry :3PP004: 3P* -84.799100471 Ry :3P 004: 3P -78.880611624 Ry :3DD004: 3D* -59.858782582 Ry :3D 004: 3D -58.592622793 Ry :4S 004: 4S -18.370912659 Ry :4PP004: 4P* -14.374102458 Ry :4P 004: 4P -13.116338792 Ry :4DD004: 4D* -6.567918673 Ry :4D 004: 4D -6.349803226 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841826 0.000000 14883.134216 14888.976042 :RTO002: 2 39.260493 0.000000 34991.574181 35030.834674 :RTO003: 3 15.200780 0.000000 304.050002 319.250782 :RTO004: 4 321.195693 0.000000 350518.815849 350840.011542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233358 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001466 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000295 :DIS : CHARGE DISTANCE ( 0.0001466 for atom 1 spin 1) 0.0000550 :BIG check (qbig,qrms,qtot) 0.489D-04 0.541D-04 0.550D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.279D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.221D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.141D+01 :INFO : Block 5 0.151D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 0.9988 Expected 0.0786 Next 0.0783 All 0.9925 :INFO : Bounds 0.546D-01 0.200D+00 0.128D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.999 PRED 0.079 NEXT 0.078 :INFO : DMIXM and Projections 0.546D-01 0.783D-01 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.660D-04 ANGLE= 68.4 DEGREES :DIRB : |BROYD|= 0.459D-04 |PRATT|= 0.378D-03 ANGLE= 123.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.122 0.000 0.000 155.122 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.122 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE765:765. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.88088 *10**21 V / m**2 V20 TOT/SRF= 0.76287 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44044 0.00000 0.00000 -0.44044 0.00000 0.00000 0.00000 -0.44044 0.00000 0.00000 -0.44044 0.00000 0.00000 0.00000 0.88088 0.00000 0.00000 0.88088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92731 *10**21 V / m**2 V20 TOT/SRF= -1.66910 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96366 0.00000 0.00000 0.96366 0.00000 0.00000 0.00000 0.96366 0.00000 0.00000 0.96366 0.00000 0.00000 0.00000 -1.92731 0.00000 0.00000 -1.92731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07929 *10**21 V / m**2 V20 TOT/SRF= 0.93469 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 -0.53964 0.00000 0.00000 -0.53964 0.00000 0.00000 0.00000 1.07929 0.00000 0.00000 1.07929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89488E-01 :EFG004: EFG = 3.38206 *10**21 V / m**2 V20 TOT/SRF= 2.92895 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69103 0.00000 0.00000 -1.69103 0.00000 0.00000 0.00000 -1.69103 0.00000 0.00000 -1.69103 0.00000 0.00000 0.00000 3.38206 0.00000 0.00000 3.38206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.961 0.000 0.000 739.961 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.484 0.000 0.000 884.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216185E-02 :DEN : DENSITY INTEGRALS = -19163.385909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04890 -0.28827 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450118 -3.3450118 -3.3409071 -3.3409071 -3.3352847 :EIG00006: -3.3344127 -1.9699394 -1.9696972 -1.9691206 -1.9691206 :EIG00011: -1.9690638 -1.9690638 -1.9689526 -1.9689327 -1.9680835 :EIG00016: -1.9680381 -1.7318108 -1.7151383 -0.7947143 -0.6966489 :EIG00021: -0.5456274 -0.5456274 -0.5190965 -0.5105633 -0.5105633 :EIG00026: -0.4260275 -0.2543036 -0.1731177 0.2467189 0.2830318 :EIG00031: 0.2856796 0.3035360 0.3035360 0.3386522 0.3386522 :EIG00036: 0.3439404 0.3946331 0.4135325 0.4135325 0.4140093 :EIG00041: 0.4140093 0.4919767 0.5301320 0.5305829 0.5574399 :EIG00046: 0.5574399 0.5725276 0.6798165 0.7547699 0.7547699 :EIG00051: 0.7580689 0.7830982 0.8341440 0.8355304 0.8365037 :EIG00056: 0.8476579 0.8476579 0.8567007 0.8567007 0.8584813 :EIG00061: 0.8619587 0.8664514 0.8664514 0.8737958 0.8823080 :EIG00066: 0.8823080 0.8997316 0.9360029 0.9628599 0.9929254 :EIG00071: 1.0102089 1.0599847 1.0797069 1.0869718 1.0869718 :EIG00076: 1.1075496 1.1075496 1.1827800 1.2506587 1.2506587 :EIG00081: 1.2673660 1.3575522 1.4378058 1.4616507 1.4616507 :EIG00086: 1.5270795 1.5308511 1.5705526 1.5767677 1.5767677 :EIG00091: 1.6784444 1.6784444 1.6930943 1.7609167 1.8689545 :EIG00096: 1.9086399 1.9086399 1.9480329 1.9673826 1.9673826 :EIG00101: 1.9685361 1.9909493 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421624 2.00000000 :BAN00039: 39 0.378856 0.441336 2.00000000 :BAN00040: 40 0.401044 0.443158 2.00000000 :BAN00041: 41 0.413551 0.460374 2.00000000 :BAN00042: 42 0.442419 0.496415 2.00000000 :BAN00043: 43 0.452419 0.530134 2.00000000 :BAN00044: 44 0.460553 0.547906 1.98179860 :BAN00045: 45 0.496473 0.558935 1.93241635 :BAN00046: 46 0.498395 0.558935 1.90573567 :BAN00047: 47 0.516226 0.658507 0.09577902 :BAN00048: 48 0.519737 0.681896 0.08427037 :BAN00049: 49 0.595499 0.754770 0.00000000 :BAN00050: 50 0.595955 0.754770 0.00000000 :BAN00051: 51 0.744222 0.835002 0.00000000 :BAN00052: 52 0.783098 0.836213 0.00000000 :BAN00053: 53 0.821886 0.841609 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3105 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.888144 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905916 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208189 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498975 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367002 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842791848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241820174 Ry :2S 001: 2S -59.165252784 Ry :2PP001: 2P* -50.867560639 Ry :2P 001: 2P -49.950129482 Ry :3S 001: 3S -5.833913861 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.839 0.000 0.000 -584.839 :1S 002: 1S -860.074098495 Ry :2S 002: 2S -108.206319191 Ry :2PP002: 2P* -96.562899329 Ry :2P 002: 2P -93.875611648 Ry :3S 002: 3S -12.963134497 Ry :3PP002: 3P* -9.052091089 Ry :3P 002: 3P -8.683039223 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545755362 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.065 0.000 0.000 -763.065 :1S 004: 1S -2844.676092735 Ry :2S 004: 2S -451.660259875 Ry :2PP004: 2P* -425.874568440 Ry :2P 004: 2P -395.509215450 Ry :3S 004: 3S -95.665054201 Ry :3PP004: 3P* -84.799097665 Ry :3P 004: 3P -78.880608832 Ry :3DD004: 3D* -59.858779760 Ry :3D 004: 3D -58.592619975 Ry :4S 004: 4S -18.370910401 Ry :4PP004: 4P* -14.374100234 Ry :4P 004: 4P -13.116336611 Ry :4DD004: 4D* -6.567916588 Ry :4D 004: 4D -6.349801157 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841826 0.000000 14883.134318 14888.976144 :RTO002: 2 39.260499 0.000000 34991.574210 35030.834709 :RTO003: 3 15.200776 0.000000 304.050001 319.250777 :RTO004: 4 321.195631 0.000000 350518.815815 350840.011446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213334 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000317 :DIS : CHARGE DISTANCE ( 0.0001454 for atom 1 spin 1) 0.0000559 :BIG check (qbig,qrms,qtot) 0.485D-04 0.540D-04 0.559D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.277D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.140D+01 :INFO : Block 5 0.154D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9992 Expected 0.0783 Next 0.0780 All 1.0046 :INFO : Bounds 0.543D-01 0.200D+00 0.128D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 0.999 PRED 0.078 NEXT 0.078 :INFO : DMIXM and Projections 0.543D-01 0.780D-01 :DIRP : |BROYD|= 0.434D-04 |PRATT|= 0.653D-04 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.378D-03 ANGLE= 97.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213584 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.122 0.000 0.000 155.122 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.419 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.122 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.419 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.419000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE766:766. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.88139 *10**21 V / m**2 V20 TOT/SRF= 0.76331 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44069 0.00000 0.00000 -0.44069 0.00000 0.00000 0.00000 -0.44069 0.00000 0.00000 -0.44069 0.00000 0.00000 0.00000 0.88139 0.00000 0.00000 0.88139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92760 *10**21 V / m**2 V20 TOT/SRF= -1.66935 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96380 0.00000 0.00000 0.96380 0.00000 0.00000 0.00000 0.96380 0.00000 0.00000 0.96380 0.00000 0.00000 0.00000 -1.92760 0.00000 0.00000 -1.92760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07913 *10**21 V / m**2 V20 TOT/SRF= 0.93456 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 -0.53957 0.00000 0.00000 -0.53957 0.00000 0.00000 0.00000 1.07913 0.00000 0.00000 1.07913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.38154 *10**21 V / m**2 V20 TOT/SRF= 2.92850 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69077 0.00000 0.00000 -1.69077 0.00000 0.00000 0.00000 -1.69077 0.00000 0.00000 -1.69077 0.00000 0.00000 0.00000 3.38154 0.00000 0.00000 3.38154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.912 0.000 0.000 739.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.483 0.000 0.000 884.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984522E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585215E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585215E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653712E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :DEN : DENSITY INTEGRALS = -19163.386295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04889 -0.28827 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450119 -3.3450119 -3.3409073 -3.3409073 -3.3352847 :EIG00006: -3.3344127 -1.9699412 -1.9696990 -1.9691224 -1.9691224 :EIG00011: -1.9690655 -1.9690655 -1.9689545 -1.9689346 -1.9680852 :EIG00016: -1.9680398 -1.7318095 -1.7151370 -0.7947135 -0.6966480 :EIG00021: -0.5456267 -0.5456267 -0.5190955 -0.5105626 -0.5105626 :EIG00026: -0.4260265 -0.2543036 -0.1731183 0.2467190 0.2830311 :EIG00031: 0.2856801 0.3035366 0.3035366 0.3386523 0.3386523 :EIG00036: 0.3439405 0.3946334 0.4135332 0.4135332 0.4140094 :EIG00041: 0.4140094 0.4919768 0.5301320 0.5305825 0.5574400 :EIG00046: 0.5574400 0.5725277 0.6798162 0.7547695 0.7547695 :EIG00051: 0.7580690 0.7830992 0.8341464 0.8355304 0.8365039 :EIG00056: 0.8476603 0.8476603 0.8567032 0.8567032 0.8584837 :EIG00061: 0.8619608 0.8664542 0.8664542 0.8737983 0.8823107 :EIG00066: 0.8823107 0.8997315 0.9360051 0.9628602 0.9929269 :EIG00071: 1.0102090 1.0599850 1.0797068 1.0869719 1.0869719 :EIG00076: 1.1075502 1.1075502 1.1827799 1.2506587 1.2506587 :EIG00081: 1.2673664 1.3575521 1.4378049 1.4616505 1.4616505 :EIG00086: 1.5270796 1.5308509 1.5705527 1.5767678 1.5767678 :EIG00091: 1.6784443 1.6784443 1.6930945 1.7609164 1.8689546 :EIG00096: 1.9086401 1.9086401 1.9480325 1.9673821 1.9673821 :EIG00101: 1.9685360 1.9909497 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421624 2.00000000 :BAN00039: 39 0.378856 0.441336 2.00000000 :BAN00040: 40 0.401045 0.443158 2.00000000 :BAN00041: 41 0.413552 0.460374 2.00000000 :BAN00042: 42 0.442420 0.496415 2.00000000 :BAN00043: 43 0.452419 0.530134 2.00000000 :BAN00044: 44 0.460552 0.547906 1.98179898 :BAN00045: 45 0.496473 0.558935 1.93241535 :BAN00046: 46 0.498395 0.558935 1.90573575 :BAN00047: 47 0.516226 0.658506 0.09577915 :BAN00048: 48 0.519737 0.681896 0.08427077 :BAN00049: 49 0.595499 0.754770 0.00000000 :BAN00050: 50 0.595955 0.754770 0.00000000 :BAN00051: 51 0.744221 0.835004 0.00000000 :BAN00052: 52 0.783099 0.836216 0.00000000 :BAN00053: 53 0.821888 0.841611 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3105 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.888195 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906014 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208218 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498973 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366948 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842805247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241819049 Ry :2S 001: 2S -59.165253145 Ry :2PP001: 2P* -50.867560839 Ry :2P 001: 2P -49.950129696 Ry :3S 001: 3S -5.833914096 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.816 0.000 0.000 -584.816 :1S 002: 1S -860.074102262 Ry :2S 002: 2S -108.206322365 Ry :2PP002: 2P* -96.562902612 Ry :2P 002: 2P -93.875614916 Ry :3S 002: 3S -12.963136343 Ry :3PP002: 3P* -9.052092927 Ry :3P 002: 3P -8.683041039 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545752698 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.069 0.000 0.000 -763.069 :1S 004: 1S -2844.676086103 Ry :2S 004: 2S -451.660253477 Ry :2PP004: 2P* -425.874561991 Ry :2P 004: 2P -395.509209020 Ry :3S 004: 3S -95.665048373 Ry :3PP004: 3P* -84.799091806 Ry :3P 004: 3P -78.880603014 Ry :3DD004: 3D* -59.858773846 Ry :3D 004: 3D -58.592614074 Ry :4S 004: 4S -18.370906024 Ry :4PP004: 4P* -14.374095941 Ry :4P 004: 4P -13.116332429 Ry :4DD004: 4D* -6.567912647 Ry :4D 004: 4D -6.349797254 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841815 0.000000 14883.134462 14888.976277 :RTO002: 2 39.260510 0.000000 34991.574261 35030.834771 :RTO003: 3 15.200768 0.000000 304.049999 319.250767 :RTO004: 4 321.195488 0.000000 350518.815661 350840.011149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149385 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213304 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964623 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213584 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000357 :DIS : CHARGE DISTANCE ( 0.0001366 for atom 1 spin 1) 0.0000557 :BIG check (qbig,qrms,qtot) 0.455D-04 0.515D-04 0.557D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10889 DISTAN 0.275D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.170D+01 :INFO : Block 4 0.139D+01 :INFO : Block 5 0.155D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9967 Expected 0.0780 Next 0.0859 All 1.0012 :INFO : Bounds 0.542D-01 0.200D+00 0.116D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.994 RED 0.997 PRED 0.078 NEXT 0.086 :INFO : DMIXM and Projections 0.542D-01 0.859D-01 :DIRP : |BROYD|= 0.528D-04 |PRATT|= 0.649D-04 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.378D-03 ANGLE= 155.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213614 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.096 0.000 0.000 155.096 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.414 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.096 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.414000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE767:767. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.88237 *10**21 V / m**2 V20 TOT/SRF= 0.76416 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44119 0.00000 0.00000 -0.44119 0.00000 0.00000 0.00000 -0.44119 0.00000 0.00000 -0.44119 0.00000 0.00000 0.00000 0.88237 0.00000 0.00000 0.88237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92777 *10**21 V / m**2 V20 TOT/SRF= -1.66949 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96388 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.96388 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 -1.92777 0.00000 0.00000 -1.92777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89486E-01 :EFG004: EFG = 3.38198 *10**21 V / m**2 V20 TOT/SRF= 2.92888 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69099 0.00000 0.00000 -1.69099 0.00000 0.00000 0.00000 -1.69099 0.00000 0.00000 -1.69099 0.00000 0.00000 0.00000 3.38198 0.00000 0.00000 3.38198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.831 0.000 0.000 739.831 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.554 0.000 0.000 884.554 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :DEN : DENSITY INTEGRALS = -19163.386397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04889 -0.28827 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450104 -3.3450104 -3.3409057 -3.3409057 -3.3352875 :EIG00006: -3.3344155 -1.9699367 -1.9696946 -1.9691179 -1.9691179 :EIG00011: -1.9690610 -1.9690610 -1.9689499 -1.9689300 -1.9680807 :EIG00016: -1.9680353 -1.7318106 -1.7151381 -0.7947131 -0.6966471 :EIG00021: -0.5456277 -0.5456277 -0.5190966 -0.5105636 -0.5105636 :EIG00026: -0.4260269 -0.2543022 -0.1731168 0.2467196 0.2830315 :EIG00031: 0.2856806 0.3035368 0.3035368 0.3386524 0.3386524 :EIG00036: 0.3439416 0.3946353 0.4135337 0.4135337 0.4140099 :EIG00041: 0.4140099 0.4919754 0.5301338 0.5305815 0.5574397 :EIG00046: 0.5574397 0.5725298 0.6798166 0.7547697 0.7547697 :EIG00051: 0.7580684 0.7830985 0.8341450 0.8355315 0.8365040 :EIG00056: 0.8476591 0.8476591 0.8567021 0.8567021 0.8584826 :EIG00061: 0.8619599 0.8664530 0.8664530 0.8737972 0.8823095 :EIG00066: 0.8823095 0.8997307 0.9360041 0.9628595 0.9929262 :EIG00071: 1.0102080 1.0599847 1.0797068 1.0869721 1.0869721 :EIG00076: 1.1075499 1.1075499 1.1827796 1.2506590 1.2506590 :EIG00081: 1.2673661 1.3575522 1.4378054 1.4616506 1.4616506 :EIG00086: 1.5270804 1.5308505 1.5705531 1.5767676 1.5767676 :EIG00091: 1.6784443 1.6784443 1.6930948 1.7609163 1.8689544 :EIG00096: 1.9086400 1.9086400 1.9480319 1.9673822 1.9673822 :EIG00101: 1.9685357 1.9909494 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421625 2.00000000 :BAN00039: 39 0.378856 0.441336 2.00000000 :BAN00040: 40 0.401046 0.443157 2.00000000 :BAN00041: 41 0.413552 0.460375 2.00000000 :BAN00042: 42 0.442419 0.496413 2.00000000 :BAN00043: 43 0.452419 0.530136 2.00000000 :BAN00044: 44 0.460553 0.547905 1.98180080 :BAN00045: 45 0.496474 0.558935 1.93241612 :BAN00046: 46 0.498395 0.558935 1.90573867 :BAN00047: 47 0.516227 0.658506 0.09577718 :BAN00048: 48 0.519737 0.681896 0.08426723 :BAN00049: 49 0.595500 0.754770 0.00000000 :BAN00050: 50 0.595956 0.754770 0.00000000 :BAN00051: 51 0.744221 0.835003 0.00000000 :BAN00052: 52 0.783099 0.836214 0.00000000 :BAN00053: 53 0.821887 0.841610 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3106 1.2902 1.1578 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.886815 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906030 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208219 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366980 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842705894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241822342 Ry :2S 001: 2S -59.165254342 Ry :2PP001: 2P* -50.867562308 Ry :2P 001: 2P -49.950131140 Ry :3S 001: 3S -5.833913962 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.760 0.000 0.000 -584.760 :1S 002: 1S -860.074094987 Ry :2S 002: 2S -108.206315976 Ry :2PP002: 2P* -96.562896072 Ry :2P 002: 2P -93.875608395 Ry :3S 002: 3S -12.963131648 Ry :3PP002: 3P* -9.052088251 Ry :3P 002: 3P -8.683036395 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545748596 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.131 0.000 0.000 -763.131 :1S 004: 1S -2844.676089283 Ry :2S 004: 2S -451.660256286 Ry :2PP004: 2P* -425.874564880 Ry :2P 004: 2P -395.509211880 Ry :3S 004: 3S -95.665050493 Ry :3PP004: 3P* -84.799093960 Ry :3P 004: 3P -78.880605133 Ry :3DD004: 3D* -59.858776058 Ry :3D 004: 3D -58.592616274 Ry :4S 004: 4S -18.370907505 Ry :4PP004: 4P* -14.374097409 Ry :4P 004: 4P -13.116333873 Ry :4DD004: 4D* -6.567914055 Ry :4D 004: 4D -6.349798655 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841820 0.000000 14883.134819 14888.976640 :RTO002: 2 39.260445 0.000000 34991.574349 35030.834794 :RTO003: 3 15.200755 0.000000 304.049996 319.250751 :RTO004: 4 321.195525 0.000000 350518.815810 350840.011335 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213244 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213614 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000322 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0001427 for atom 1 spin 1) 0.0000608 :BIG check (qbig,qrms,qtot) 0.476D-04 0.545D-04 0.608D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10886 DISTAN 0.282D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.230D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.186D+01 :INFO : Block 4 0.138D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 1.0288 Expected 0.0859 Next 0.3882 All 1.0322 :INFO : Bounds 0.525D-01 0.200D+00 0.258D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.336 RED 1.029 PRED 0.086 NEXT 0.388 :INFO : DMIXM and Projections 0.525D-01 0.388D+00 :DIRP : |BROYD|= 0.136D-02 |PRATT|= 0.700D-04 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.589D-02 |PRATT|= 0.379D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212967 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.071 0.000 0.000 155.071 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.423 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.071 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.423000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE768:768. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85532 *10**21 V / m**2 V20 TOT/SRF= 0.74073 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42766 0.00000 0.00000 -0.42766 0.00000 0.00000 0.00000 -0.42766 0.00000 0.00000 -0.42766 0.00000 0.00000 0.00000 0.85532 0.00000 0.00000 0.85532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91926 *10**21 V / m**2 V20 TOT/SRF= -1.66213 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95963 0.00000 0.00000 0.95963 0.00000 0.00000 0.00000 0.95963 0.00000 0.00000 0.95963 0.00000 0.00000 0.00000 -1.91926 0.00000 0.00000 -1.91926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.08063 *10**21 V / m**2 V20 TOT/SRF= 0.93585 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54031 0.00000 0.00000 -0.54031 0.00000 0.00000 0.00000 -0.54031 0.00000 0.00000 -0.54031 0.00000 0.00000 0.00000 1.08063 0.00000 0.00000 1.08063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89485E-01 :EFG004: EFG = 3.38122 *10**21 V / m**2 V20 TOT/SRF= 2.92822 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69061 0.00000 0.00000 -1.69061 0.00000 0.00000 0.00000 -1.69061 0.00000 0.00000 -1.69061 0.00000 0.00000 0.00000 3.38122 0.00000 0.00000 3.38122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.678 0.000 0.000 740.678 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.902 0.000 0.000 883.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653906E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653906E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216209E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216209E-02 :DEN : DENSITY INTEGRALS = -19163.380614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04893 -0.28828 -0.76065 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63479 v5,v5c,v5x 0.33441 0.96921 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450190 -3.3450190 -3.3409144 -3.3409144 -3.3352212 :EIG00006: -3.3343492 -1.9699663 -1.9697242 -1.9691475 -1.9691475 :EIG00011: -1.9690906 -1.9690906 -1.9689800 -1.9689602 -1.9681103 :EIG00016: -1.9680649 -1.7318296 -1.7151575 -0.7947372 -0.6966769 :EIG00021: -0.5456421 -0.5456421 -0.5191103 -0.5105786 -0.5105786 :EIG00026: -0.4260440 -0.2542995 -0.1731161 0.2467083 0.2830486 :EIG00031: 0.2856582 0.3035173 0.3035173 0.3386718 0.3386718 :EIG00036: 0.3439382 0.3946250 0.4135144 0.4135144 0.4140249 :EIG00041: 0.4140249 0.4920141 0.5301257 0.5306141 0.5574664 :EIG00046: 0.5574664 0.5725114 0.6798176 0.7547812 0.7547812 :EIG00051: 0.7580700 0.7830845 0.8341183 0.8355307 0.8365059 :EIG00056: 0.8476299 0.8476299 0.8566725 0.8566725 0.8584527 :EIG00061: 0.8619362 0.8664212 0.8664212 0.8737683 0.8822782 :EIG00066: 0.8822782 0.8997227 0.9359849 0.9628525 0.9929129 :EIG00071: 1.0101999 1.0599957 1.0797032 1.0869701 1.0869701 :EIG00076: 1.1075435 1.1075435 1.1827770 1.2506536 1.2506536 :EIG00081: 1.2673642 1.3575585 1.4378147 1.4616532 1.4616532 :EIG00086: 1.5270801 1.5308446 1.5705604 1.5767800 1.5767800 :EIG00091: 1.6784383 1.6784383 1.6931154 1.7609220 1.8689607 :EIG00096: 1.9086454 1.9086454 1.9480427 1.9673859 1.9673859 :EIG00101: 1.9685424 1.9909447 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421636 2.00000000 :BAN00039: 39 0.378868 0.441362 2.00000000 :BAN00040: 40 0.401023 0.443189 2.00000000 :BAN00041: 41 0.413533 0.460381 2.00000000 :BAN00042: 42 0.442443 0.496452 2.00000000 :BAN00043: 43 0.452427 0.530128 2.00000000 :BAN00044: 44 0.460558 0.547931 1.98177714 :BAN00045: 45 0.496482 0.558960 1.93239678 :BAN00046: 46 0.498416 0.558960 1.90569713 :BAN00047: 47 0.516225 0.658517 0.09581625 :BAN00048: 48 0.519756 0.681898 0.08433156 :BAN00049: 49 0.595506 0.754781 0.00000000 :BAN00050: 50 0.595962 0.754781 0.00000000 :BAN00051: 51 0.744232 0.834979 0.00000000 :BAN00052: 52 0.783084 0.836187 0.00000000 :BAN00053: 53 0.821867 0.841583 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3104 1.2904 1.1580 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1284 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.911542 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.904682 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207938 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499001 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3839 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366965 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843351752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7569039179 = 26.2132861144 sum_i Sigma_oo(i)*n(i)/2= 82.1283724626 *n/2= 82.1175672206 :EORB -0.641005738648 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241771009 Ry :2S 001: 2S -59.165231004 Ry :2PP001: 2P* -50.867535222 Ry :2P 001: 2P -49.950104405 Ry :3S 001: 3S -5.833899027 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.424 0.000 0.000 -585.424 :1S 002: 1S -860.074147564 Ry :2S 002: 2S -108.206359976 Ry :2PP002: 2P* -96.562941518 Ry :2P 002: 2P -93.875653673 Ry :3S 002: 3S -12.963162620 Ry :3PP002: 3P* -9.052119181 Ry :3P 002: 3P -8.683067114 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545821110 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.472 0.000 0.000 -762.472 :1S 004: 1S -2844.676130240 Ry :2S 004: 2S -451.660300236 Ry :2PP004: 2P* -425.874608186 Ry :2P 004: 2P -395.509255417 Ry :3S 004: 3S -95.665098706 Ry :3PP004: 3P* -84.799141998 Ry :3P 004: 3P -78.880653269 Ry :3DD004: 3D* -59.858823798 Ry :3D 004: 3D -58.592664071 Ry :4S 004: 4S -18.370951020 Ry :4PP004: 4P* -14.374140320 Ry :4P 004: 4P -13.116376091 Ry :4DD004: 4D* -6.567954512 Ry :4D 004: 4D -6.349838853 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841618 0.000000 14883.122350 14888.963968 :RTO002: 2 39.261103 0.000000 34991.570532 35030.831635 :RTO003: 3 15.200943 0.000000 304.050059 319.251002 :RTO004: 4 321.196819 0.000000 350518.813686 350840.010505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214152 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212967 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001036 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0001501 for atom 2 spin 1) 0.0000821 :BIG check (qbig,qrms,qtot) 0.500D-04 0.672D-04 0.821D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10936 DISTAN 0.328D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.703D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.121D+01 :INFO : Block 5 0.155D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 0.8506 Expected 0.3882 Next 0.8599 All 0.3585 :INFO : Bounds 0.105D+00 0.200D+00 0.116D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.899 RED 0.851 PRED 0.388 NEXT 0.860 :INFO : DMIXM and Projections 0.105D+00 0.860D+00 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.146D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.271D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212988 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.254 0.000 0.000 155.254 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.430 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.254 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.254000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.430000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE769:769. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85350 *10**21 V / m**2 V20 TOT/SRF= 0.73916 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42675 0.00000 0.00000 -0.42675 0.00000 0.00000 0.00000 -0.42675 0.00000 0.00000 -0.42675 0.00000 0.00000 0.00000 0.85350 0.00000 0.00000 0.85350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92486 *10**21 V / m**2 V20 TOT/SRF= -1.66698 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96243 0.00000 0.00000 0.96243 0.00000 0.00000 0.00000 0.96243 0.00000 0.00000 0.96243 0.00000 0.00000 0.00000 -1.92486 0.00000 0.00000 -1.92486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.08070 *10**21 V / m**2 V20 TOT/SRF= 0.93591 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54035 0.00000 0.00000 -0.54035 0.00000 0.00000 0.00000 -0.54035 0.00000 0.00000 -0.54035 0.00000 0.00000 0.00000 1.08070 0.00000 0.00000 1.08070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38118 *10**21 V / m**2 V20 TOT/SRF= 2.92819 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69059 0.00000 0.00000 -1.69059 0.00000 0.00000 0.00000 -1.69059 0.00000 0.00000 -1.69059 0.00000 0.00000 0.00000 3.38118 0.00000 0.00000 3.38118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.272 0.000 0.000 740.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.875 0.000 0.000 883.875 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588185E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588185E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653804E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216208E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216208E-02 :DEN : DENSITY INTEGRALS = -19163.380806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04893 -0.28829 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450278 -3.3450278 -3.3409232 -3.3409232 -3.3352161 :EIG00006: -3.3343441 -1.9699618 -1.9697196 -1.9691415 -1.9691415 :EIG00011: -1.9690846 -1.9690846 -1.9689753 -1.9689554 -1.9681039 :EIG00016: -1.9680585 -1.7318308 -1.7151587 -0.7947370 -0.6966760 :EIG00021: -0.5456434 -0.5456434 -0.5191116 -0.5105799 -0.5105799 :EIG00026: -0.4260443 -0.2542955 -0.1731131 0.2467084 0.2830514 :EIG00031: 0.2856581 0.3035174 0.3035174 0.3386725 0.3386725 :EIG00036: 0.3439375 0.3946195 0.4135152 0.4135152 0.4140266 :EIG00041: 0.4140266 0.4920146 0.5301179 0.5306140 0.5574671 :EIG00046: 0.5574671 0.5725025 0.6798178 0.7547812 0.7547812 :EIG00051: 0.7580684 0.7830828 0.8341175 0.8355289 0.8365076 :EIG00056: 0.8476293 0.8476293 0.8566719 0.8566719 0.8584518 :EIG00061: 0.8619361 0.8664206 0.8664206 0.8737676 0.8822777 :EIG00066: 0.8822777 0.8997211 0.9359849 0.9628513 0.9929125 :EIG00071: 1.0101985 1.0599963 1.0797032 1.0869705 1.0869705 :EIG00076: 1.1075436 1.1075436 1.1827788 1.2506536 1.2506536 :EIG00081: 1.2673641 1.3575581 1.4378153 1.4616542 1.4616542 :EIG00086: 1.5270799 1.5308461 1.5705617 1.5767809 1.5767809 :EIG00091: 1.6784388 1.6784388 1.6931194 1.7609197 1.8689632 :EIG00096: 1.9086464 1.9086464 1.9480395 1.9673866 1.9673866 :EIG00101: 1.9685417 1.9909435 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370317 0.421637 2.00000000 :BAN00039: 39 0.378869 0.441361 2.00000000 :BAN00040: 40 0.401024 0.443190 2.00000000 :BAN00041: 41 0.413533 0.460377 2.00000000 :BAN00042: 42 0.442443 0.496453 2.00000000 :BAN00043: 43 0.452427 0.530120 2.00000000 :BAN00044: 44 0.460559 0.547931 1.98177125 :BAN00045: 45 0.496477 0.558961 1.93238925 :BAN00046: 46 0.498414 0.558961 1.90568250 :BAN00047: 47 0.516220 0.658516 0.09582010 :BAN00048: 48 0.519754 0.681898 0.08433690 :BAN00049: 49 0.595502 0.754781 0.00000000 :BAN00050: 50 0.595958 0.754781 0.00000000 :BAN00051: 51 0.744232 0.834978 0.00000000 :BAN00052: 52 0.783083 0.836186 0.00000000 :BAN00053: 53 0.821866 0.841582 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1584 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.977979 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824257 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905879 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421443 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207760 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499081 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364528 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843094327 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241787270 Ry :2S 001: 2S -59.165241683 Ry :2PP001: 2P* -50.867546711 Ry :2P 001: 2P -49.950115816 Ry :3S 001: 3S -5.833903495 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.139 0.000 0.000 -585.139 :1S 002: 1S -860.074138180 Ry :2S 002: 2S -108.206351867 Ry :2PP002: 2P* -96.562933160 Ry :2P 002: 2P -93.875645343 Ry :3S 002: 3S -12.963157041 Ry :3PP002: 3P* -9.052113587 Ry :3P 002: 3P -8.683061553 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545814201 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.468 0.000 0.000 -762.468 :1S 004: 1S -2844.676127127 Ry :2S 004: 2S -451.660297724 Ry :2PP004: 2P* -425.874605559 Ry :2P 004: 2P -395.509252831 Ry :3S 004: 3S -95.665097177 Ry :3PP004: 3P* -84.799140418 Ry :3P 004: 3P -78.880651744 Ry :3DD004: 3D* -59.858822134 Ry :3D 004: 3D -58.592662425 Ry :4S 004: 4S -18.370950838 Ry :4PP004: 4P* -14.374140181 Ry :4P 004: 4P -13.116376018 Ry :4DD004: 4D* -6.567954568 Ry :4D 004: 4D -6.349838931 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841840 0.000000 14883.125389 14888.967229 :RTO002: 2 39.261538 0.000000 34991.571477 35030.833015 :RTO003: 3 15.200939 0.000000 304.050045 319.250984 :RTO004: 4 321.197376 0.000000 350518.813918 350840.011294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214431 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212988 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0004768 for atom 1 spin 1) 0.0002260 :BIG check (qbig,qrms,qtot) 0.159D-03 0.194D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10936 DISTAN 0.301D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.206D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.142D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 2.1740 Expected 0.8599 Next 0.3613 All 2.4819 :INFO : Bounds 0.525D-01 0.200D+00 0.277D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 2.174 PRED 0.860 NEXT 0.361 :INFO : DMIXM and Projections 0.525D-01 0.361D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.709D-04 ANGLE= 53.0 DEGREES :DIRB : |BROYD|= 0.309D-03 |PRATT|= 0.342D-03 ANGLE= 87.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471363 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213121 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437224 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.133 0.000 0.000 155.133 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.407 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.133 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.407000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE770:770. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85684 *10**21 V / m**2 V20 TOT/SRF= 0.74205 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42842 0.00000 0.00000 -0.42842 0.00000 0.00000 0.00000 -0.42842 0.00000 0.00000 -0.42842 0.00000 0.00000 0.00000 0.85684 0.00000 0.00000 0.85684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92545 *10**21 V / m**2 V20 TOT/SRF= -1.66749 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96273 0.00000 0.00000 0.96273 0.00000 0.00000 0.00000 0.96273 0.00000 0.00000 0.96273 0.00000 0.00000 0.00000 -1.92545 0.00000 0.00000 -1.92545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.08007 *10**21 V / m**2 V20 TOT/SRF= 0.93537 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54004 0.00000 0.00000 -0.54004 0.00000 0.00000 0.00000 -0.54004 0.00000 0.00000 -0.54004 0.00000 0.00000 0.00000 1.08007 0.00000 0.00000 1.08007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89488E-01 :EFG004: EFG = 3.37976 *10**21 V / m**2 V20 TOT/SRF= 2.92696 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68988 0.00000 0.00000 -1.68988 0.00000 0.00000 0.00000 -1.68988 0.00000 0.00000 -1.68988 0.00000 0.00000 0.00000 3.37976 0.00000 0.00000 3.37976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.293 0.000 0.000 740.293 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.594 0.000 0.000 883.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977961E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588279E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588279E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :DEN : DENSITY INTEGRALS = -19163.383067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04892 -0.28828 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450186 -3.3450186 -3.3409140 -3.3409140 -3.3352158 :EIG00006: -3.3343438 -1.9699778 -1.9697357 -1.9691575 -1.9691575 :EIG00011: -1.9691006 -1.9691006 -1.9689914 -1.9689715 -1.9681199 :EIG00016: -1.9680745 -1.7318179 -1.7151459 -0.7947254 -0.6966630 :EIG00021: -0.5456327 -0.5456327 -0.5191013 -0.5105693 -0.5105693 :EIG00026: -0.4260342 -0.2543032 -0.1731230 0.2467139 0.2830451 :EIG00031: 0.2856687 0.3035275 0.3035275 0.3386702 0.3386702 :EIG00036: 0.3439401 0.3946245 0.4135259 0.4135259 0.4140217 :EIG00041: 0.4140217 0.4920137 0.5301255 0.5306120 0.5574665 :EIG00046: 0.5574665 0.5725109 0.6798163 0.7547783 0.7547783 :EIG00051: 0.7580719 0.7830906 0.8341357 0.8355299 0.8365064 :EIG00056: 0.8476470 0.8476470 0.8566887 0.8566887 0.8584686 :EIG00061: 0.8619495 0.8664391 0.8664391 0.8737848 0.8822966 :EIG00066: 0.8822966 0.8997272 0.9359990 0.9628582 0.9929208 :EIG00071: 1.0102063 1.0599969 1.0797052 1.0869714 1.0869714 :EIG00076: 1.1075482 1.1075482 1.1827810 1.2506547 1.2506547 :EIG00081: 1.2673674 1.3575571 1.4378094 1.4616537 1.4616537 :EIG00086: 1.5270767 1.5308477 1.5705550 1.5767796 1.5767796 :EIG00091: 1.6784412 1.6784412 1.6931145 1.7609186 1.8689621 :EIG00096: 1.9086447 1.9086447 1.9480398 1.9673849 1.9673849 :EIG00101: 1.9685421 1.9909495 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421634 2.00000000 :BAN00039: 39 0.378865 0.441361 2.00000000 :BAN00040: 40 0.401035 0.443190 2.00000000 :BAN00041: 41 0.413544 0.460381 2.00000000 :BAN00042: 42 0.442444 0.496452 2.00000000 :BAN00043: 43 0.452425 0.530128 2.00000000 :BAN00044: 44 0.460557 0.547929 1.98177567 :BAN00045: 45 0.496482 0.558961 1.93238638 :BAN00046: 46 0.498416 0.558961 1.90568918 :BAN00047: 47 0.516223 0.658515 0.09581548 :BAN00048: 48 0.519756 0.681896 0.08433329 :BAN00049: 49 0.595506 0.754778 0.00000000 :BAN00050: 50 0.595962 0.754778 0.00000000 :BAN00051: 51 0.744230 0.834994 0.00000000 :BAN00052: 52 0.783091 0.836204 0.00000000 :BAN00053: 53 0.821878 0.841600 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1583 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1277 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.975164 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906499 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421426 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207917 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499067 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364333 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843049760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241775678 Ry :2S 001: 2S -59.165229639 Ry :2PP001: 2P* -50.867534666 Ry :2P 001: 2P -49.950103771 Ry :3S 001: 3S -5.833896663 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.147 0.000 0.000 -585.147 :1S 002: 1S -860.074158262 Ry :2S 002: 2S -108.206370847 Ry :2PP002: 2P* -96.562952331 Ry :2P 002: 2P -93.875664486 Ry :3S 002: 3S -12.963173387 Ry :3PP002: 3P* -9.052129887 Ry :3P 002: 3P -8.683077795 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545795999 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.246 0.000 0.000 -762.246 :1S 004: 1S -2844.676096376 Ry :2S 004: 2S -451.660267184 Ry :2PP004: 2P* -425.874574969 Ry :2P 004: 2P -395.509222258 Ry :3S 004: 3S -95.665067594 Ry :3PP004: 3P* -84.799110773 Ry :3P 004: 3P -78.880622195 Ry :3DD004: 3D* -59.858792384 Ry :3D 004: 3D -58.592632701 Ry :4S 004: 4S -18.370925783 Ry :4PP004: 4P* -14.374115439 Ry :4P 004: 4P -13.116351670 Ry :4DD004: 4D* -6.567931119 Ry :4D 004: 4D -6.349815622 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841838 0.000000 14883.126270 14888.968108 :RTO002: 2 39.261727 0.000000 34991.571856 35030.833583 :RTO003: 3 15.200909 0.000000 304.050040 319.250949 :RTO004: 4 321.196748 0.000000 350518.813530 350840.010277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214256 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471363 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213121 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005562 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000947 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000559 :DIS : CHARGE DISTANCE ( 0.0005562 for atom 1 spin 1) 0.0002426 :BIG check (qbig,qrms,qtot) 0.185D-03 0.221D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10929 DISTAN 0.287D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.225D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.155D+01 :INFO : Block 5 0.212D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 1.0258 Expected 0.3613 Next 0.3065 All 1.0880 :INFO : Bounds 0.483D-01 0.200D+00 0.326D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.117 RED 1.026 PRED 0.361 NEXT 0.306 :INFO : DMIXM and Projections 0.483D-01 0.306D+00 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.621D-04 ANGLE= 74.7 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.342D-03 ANGLE= 97.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213026 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.146 0.000 0.000 155.146 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.348 0.000 0.000 121.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.146 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.146000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.348000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE771:771. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85437 *10**21 V / m**2 V20 TOT/SRF= 0.73990 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42718 0.00000 0.00000 -0.42718 0.00000 0.00000 0.00000 -0.42718 0.00000 0.00000 -0.42718 0.00000 0.00000 0.00000 0.85437 0.00000 0.00000 0.85437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92790 *10**21 V / m**2 V20 TOT/SRF= -1.66961 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96395 0.00000 0.00000 0.96395 0.00000 0.00000 0.00000 0.96395 0.00000 0.00000 0.96395 0.00000 0.00000 0.00000 -1.92790 0.00000 0.00000 -1.92790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.08053 *10**21 V / m**2 V20 TOT/SRF= 0.93577 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54027 0.00000 0.00000 -0.54027 0.00000 0.00000 0.00000 -0.54027 0.00000 0.00000 -0.54027 0.00000 0.00000 0.00000 1.08053 0.00000 0.00000 1.08053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.38064 *10**21 V / m**2 V20 TOT/SRF= 2.92772 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69032 0.00000 0.00000 -1.69032 0.00000 0.00000 0.00000 -1.69032 0.00000 0.00000 -1.69032 0.00000 0.00000 0.00000 3.38064 0.00000 0.00000 3.38064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.137 0.000 0.000 740.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.646 0.000 0.000 883.646 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653737E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216194E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216194E-02 :DEN : DENSITY INTEGRALS = -19163.381964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04893 -0.28829 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450283 -3.3450283 -3.3409237 -3.3409237 -3.3352133 :EIG00006: -3.3343413 -1.9699741 -1.9697320 -1.9691531 -1.9691531 :EIG00011: -1.9690962 -1.9690962 -1.9689876 -1.9689677 -1.9681153 :EIG00016: -1.9680699 -1.7318224 -1.7151504 -0.7947307 -0.6966693 :EIG00021: -0.5456362 -0.5456362 -0.5191049 -0.5105727 -0.5105727 :EIG00026: -0.4260381 -0.2543002 -0.1731193 0.2467110 0.2830479 :EIG00031: 0.2856637 0.3035230 0.3035230 0.3386703 0.3386703 :EIG00036: 0.3439369 0.3946174 0.4135209 0.4135209 0.4140230 :EIG00041: 0.4140230 0.4920144 0.5301161 0.5306130 0.5574659 :EIG00046: 0.5574659 0.5725013 0.6798165 0.7547790 0.7547790 :EIG00051: 0.7580708 0.7830877 0.8341291 0.8355271 0.8365074 :EIG00056: 0.8476407 0.8476407 0.8566824 0.8566824 0.8584624 :EIG00061: 0.8619446 0.8664321 0.8664321 0.8737782 0.8822897 :EIG00066: 0.8822897 0.8997256 0.9359938 0.9628560 0.9929178 :EIG00071: 1.0102042 1.0599967 1.0797044 1.0869710 1.0869710 :EIG00076: 1.1075467 1.1075467 1.1827813 1.2506541 1.2506541 :EIG00081: 1.2673662 1.3575570 1.4378117 1.4616543 1.4616543 :EIG00086: 1.5270770 1.5308485 1.5705577 1.5767803 1.5767803 :EIG00091: 1.6784405 1.6784405 1.6931167 1.7609186 1.8689637 :EIG00096: 1.9086459 1.9086459 1.9480394 1.9673860 1.9673860 :EIG00101: 1.9685420 1.9909468 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421634 2.00000000 :BAN00039: 39 0.378865 0.441360 2.00000000 :BAN00040: 40 0.401030 0.443189 2.00000000 :BAN00041: 41 0.413539 0.460376 2.00000000 :BAN00042: 42 0.442442 0.496453 2.00000000 :BAN00043: 43 0.452425 0.530119 2.00000000 :BAN00044: 44 0.460557 0.547929 1.98177040 :BAN00045: 45 0.496476 0.558960 1.93238701 :BAN00046: 46 0.498413 0.558960 1.90568087 :BAN00047: 47 0.516218 0.658514 0.09582162 :BAN00048: 48 0.519753 0.681896 0.08434010 :BAN00049: 49 0.595501 0.754779 0.00000000 :BAN00050: 50 0.595958 0.754779 0.00000000 :BAN00051: 51 0.744230 0.834989 0.00000000 :BAN00052: 52 0.783088 0.836198 0.00000000 :BAN00053: 53 0.821873 0.841593 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3094 1.2910 1.1584 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.979015 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906078 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207836 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364337 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843188388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241783698 Ry :2S 001: 2S -59.165236931 Ry :2PP001: 2P* -50.867542075 Ry :2P 001: 2P -49.950111167 Ry :3S 001: 3S -5.833902526 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.032 0.000 0.000 -585.032 :1S 002: 1S -860.074154040 Ry :2S 002: 2S -108.206366825 Ry :2PP002: 2P* -96.562948274 Ry :2P 002: 2P -93.875660432 Ry :3S 002: 3S -12.963169333 Ry :3PP002: 3P* -9.052125813 Ry :3P 002: 3P -8.683073712 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806050 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.291 0.000 0.000 -762.291 :1S 004: 1S -2844.676106026 Ry :2S 004: 2S -451.660277328 Ry :2PP004: 2P* -425.874585017 Ry :2P 004: 2P -395.509232341 Ry :3S 004: 3S -95.665078260 Ry :3PP004: 3P* -84.799121418 Ry :3P 004: 3P -78.880632846 Ry :3DD004: 3D* -59.858802999 Ry :3D 004: 3D -58.592643320 Ry :4S 004: 4S -18.370935306 Ry :4PP004: 4P* -14.374124835 Ry :4P 004: 4P -13.116360918 Ry :4DD004: 4D* -6.567940006 Ry :4D 004: 4D -6.349824456 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841848 0.000000 14883.127299 14888.969147 :RTO002: 2 39.261668 0.000000 34991.572231 35030.833899 :RTO003: 3 15.200931 0.000000 304.050040 319.250971 :RTO004: 4 321.197000 0.000000 350518.813769 350840.010769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156518 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214376 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965582 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213026 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002435 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001124 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000649 :DIS : CHARGE DISTANCE ( 0.0005046 for atom 1 spin 1) 0.0002313 :BIG check (qbig,qrms,qtot) 0.168D-03 0.203D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10933 DISTAN 0.277D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.217D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.146D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 0.9628 Expected 0.3065 Next 0.3456 All 0.9612 :INFO : Bounds 0.502D-01 0.200D+00 0.289D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.143 RED 0.963 PRED 0.306 NEXT 0.346 :INFO : DMIXM and Projections 0.502D-01 0.346D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.627D-04 ANGLE= 144.4 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.342D-03 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4237180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232537 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213026 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.105 0.000 0.000 155.105 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.355 0.000 0.000 121.355 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.105 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.355 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.355000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE772:772. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.85355 *10**21 V / m**2 V20 TOT/SRF= 0.73919 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42677 0.00000 0.00000 -0.42677 0.00000 0.00000 0.00000 -0.42677 0.00000 0.00000 -0.42677 0.00000 0.00000 0.00000 0.85355 0.00000 0.00000 0.85355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92771 *10**21 V / m**2 V20 TOT/SRF= -1.66944 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96385 0.00000 0.00000 0.96385 0.00000 0.00000 0.00000 0.96385 0.00000 0.00000 0.96385 0.00000 0.00000 0.00000 -1.92771 0.00000 0.00000 -1.92771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.08055 *10**21 V / m**2 V20 TOT/SRF= 0.93578 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54027 0.00000 0.00000 -0.54027 0.00000 0.00000 0.00000 -0.54027 0.00000 0.00000 -0.54027 0.00000 0.00000 0.00000 1.08055 0.00000 0.00000 1.08055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89485E-01 :EFG004: EFG = 3.38073 *10**21 V / m**2 V20 TOT/SRF= 2.92780 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69036 0.00000 0.00000 -1.69036 0.00000 0.00000 0.00000 -1.69036 0.00000 0.00000 -1.69036 0.00000 0.00000 0.00000 3.38073 0.00000 0.00000 3.38073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.064 0.000 0.000 740.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.671 0.000 0.000 883.671 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653747E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216195E-02 :DEN : DENSITY INTEGRALS = -19163.382129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04893 -0.28829 -0.76064 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450275 -3.3450275 -3.3409229 -3.3409229 -3.3352082 :EIG00006: -3.3343362 -1.9699765 -1.9697344 -1.9691555 -1.9691555 :EIG00011: -1.9690986 -1.9690986 -1.9689900 -1.9689701 -1.9681176 :EIG00016: -1.9680722 -1.7318234 -1.7151513 -0.7947315 -0.6966700 :EIG00021: -0.5456372 -0.5456372 -0.5191057 -0.5105738 -0.5105738 :EIG00026: -0.4260387 -0.2542992 -0.1731187 0.2467105 0.2830488 :EIG00031: 0.2856629 0.3035224 0.3035224 0.3386726 0.3386726 :EIG00036: 0.3439373 0.3946183 0.4135206 0.4135206 0.4140250 :EIG00041: 0.4140250 0.4920184 0.5301165 0.5306159 0.5574685 :EIG00046: 0.5574685 0.5725020 0.6798166 0.7547803 0.7547803 :EIG00051: 0.7580714 0.7830879 0.8341287 0.8355277 0.8365080 :EIG00056: 0.8476403 0.8476403 0.8566821 0.8566821 0.8584621 :EIG00061: 0.8619445 0.8664319 0.8664319 0.8737779 0.8822895 :EIG00066: 0.8822895 0.8997246 0.9359943 0.9628553 0.9929185 :EIG00071: 1.0102031 1.0599980 1.0797040 1.0869711 1.0869711 :EIG00076: 1.1075468 1.1075468 1.1827808 1.2506541 1.2506541 :EIG00081: 1.2673668 1.3575575 1.4378120 1.4616543 1.4616543 :EIG00086: 1.5270784 1.5308475 1.5705592 1.5767816 1.5767816 :EIG00091: 1.6784400 1.6784400 1.6931184 1.7609195 1.8689642 :EIG00096: 1.9086469 1.9086469 1.9480401 1.9673860 1.9673860 :EIG00101: 1.9685423 1.9909468 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421635 2.00000000 :BAN00039: 39 0.378867 0.441363 2.00000000 :BAN00040: 40 0.401029 0.443192 2.00000000 :BAN00041: 41 0.413539 0.460378 2.00000000 :BAN00042: 42 0.442445 0.496457 2.00000000 :BAN00043: 43 0.452426 0.530119 2.00000000 :BAN00044: 44 0.460558 0.547932 1.98176872 :BAN00045: 45 0.496477 0.558962 1.93238442 :BAN00046: 46 0.498415 0.558962 1.90567723 :BAN00047: 47 0.516218 0.658515 0.09582456 :BAN00048: 48 0.519755 0.681896 0.08434506 :BAN00049: 49 0.595503 0.754780 0.00000000 :BAN00050: 50 0.595959 0.754780 0.00000000 :BAN00051: 51 0.744231 0.834988 0.00000000 :BAN00052: 52 0.783088 0.836197 0.00000000 :BAN00053: 53 0.821873 0.841593 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1996 0.0260 2.1174 4.3041 0.0000 1.3094 1.2910 1.1584 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1277 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.980438 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906148 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207827 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364341 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843186584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241771663 Ry :2S 001: 2S -59.165230536 Ry :2PP001: 2P* -50.867534938 Ry :2P 001: 2P -49.950104097 Ry :3S 001: 3S -5.833900417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.002 0.000 0.000 -585.002 :1S 002: 1S -860.074160994 Ry :2S 002: 2S -108.206372437 Ry :2PP002: 2P* -96.562954143 Ry :2P 002: 2P -93.875666268 Ry :3S 002: 3S -12.963171853 Ry :3PP002: 3P* -9.052128323 Ry :3P 002: 3P -8.683076170 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545805521 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.309 0.000 0.000 -762.309 :1S 004: 1S -2844.676102410 Ry :2S 004: 2S -451.660274257 Ry :2PP004: 2P* -425.874581831 Ry :2P 004: 2P -395.509229195 Ry :3S 004: 3S -95.665076213 Ry :3PP004: 3P* -84.799119320 Ry :3P 004: 3P -78.880630803 Ry :3DD004: 3D* -59.858800812 Ry :3D 004: 3D -58.592641153 Ry :4S 004: 4S -18.370934633 Ry :4PP004: 4P* -14.374124215 Ry :4P 004: 4P -13.116360375 Ry :4DD004: 4D* -6.567939610 Ry :4D 004: 4D -6.349824085 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841828 0.000000 14883.126520 14888.968347 :RTO002: 2 39.261706 0.000000 34991.572055 35030.833760 :RTO003: 3 15.200928 0.000000 304.050040 319.250967 :RTO004: 4 321.196971 0.000000 350518.813449 350840.010420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464944 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214376 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4237180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471184 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232537 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213026 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002553 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001113 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0005105 for atom 1 spin 1) 0.0002363 :BIG check (qbig,qrms,qtot) 0.170D-03 0.207D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10934 DISTAN 0.302D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.140D+01 :INFO : Block 5 0.200D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.0583 Expected 0.3456 Next 0.2457 All 1.0247 :INFO : Bounds 0.490D-01 0.200D+00 0.407D+00 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.127 RED 1.058 PRED 0.346 NEXT 0.246 :INFO : DMIXM and Projections 0.490D-01 0.246D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.666D-04 ANGLE= 28.1 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.342D-03 ANGLE= 79.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236759 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213051 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.062 0.000 0.000 155.062 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.362 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.062 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.362000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE773:773. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.85783 *10**21 V / m**2 V20 TOT/SRF= 0.74290 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42891 0.00000 0.00000 -0.42891 0.00000 0.00000 0.00000 -0.42891 0.00000 0.00000 -0.42891 0.00000 0.00000 0.00000 0.85783 0.00000 0.00000 0.85783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93302 *10**21 V / m**2 V20 TOT/SRF= -1.67404 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96651 0.00000 0.00000 0.96651 0.00000 0.00000 0.00000 0.96651 0.00000 0.00000 0.96651 0.00000 0.00000 0.00000 -1.93302 0.00000 0.00000 -1.93302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.08038 *10**21 V / m**2 V20 TOT/SRF= 0.93564 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54019 0.00000 0.00000 -0.54019 0.00000 0.00000 0.00000 -0.54019 0.00000 0.00000 -0.54019 0.00000 0.00000 0.00000 1.08038 0.00000 0.00000 1.08038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89494E-01 :EFG004: EFG = 3.37956 *10**21 V / m**2 V20 TOT/SRF= 2.92678 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68978 0.00000 0.00000 -1.68978 0.00000 0.00000 0.00000 -1.68978 0.00000 0.00000 -1.68978 0.00000 0.00000 0.00000 3.37956 0.00000 0.00000 3.37956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.143 0.000 0.000 740.143 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.423 0.000 0.000 883.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216184E-02 :DEN : DENSITY INTEGRALS = -19163.382015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04891 -0.28830 -0.76062 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450338 -3.3450338 -3.3409293 -3.3409293 -3.3352281 :EIG00006: -3.3343561 -1.9699735 -1.9697314 -1.9691516 -1.9691516 :EIG00011: -1.9690947 -1.9690947 -1.9689867 -1.9689668 -1.9681137 :EIG00016: -1.9680683 -1.7318145 -1.7151424 -0.7947255 -0.6966646 :EIG00021: -0.5456287 -0.5456287 -0.5190982 -0.5105651 -0.5105651 :EIG00026: -0.4260329 -0.2543054 -0.1731246 0.2467134 0.2830436 :EIG00031: 0.2856682 0.3035272 0.3035272 0.3386611 0.3386611 :EIG00036: 0.3439350 0.3946118 0.4135236 0.4135236 0.4140142 :EIG00041: 0.4140142 0.4920005 0.5301117 0.5306021 0.5574565 :EIG00046: 0.5574565 0.5724955 0.6798151 0.7547727 0.7547727 :EIG00051: 0.7580691 0.7830892 0.8341373 0.8355238 0.8365057 :EIG00056: 0.8476488 0.8476488 0.8566896 0.8566896 0.8584699 :EIG00061: 0.8619506 0.8664399 0.8664399 0.8737856 0.8822979 :EIG00066: 0.8822979 0.8997313 0.9359978 0.9628603 0.9929180 :EIG00071: 1.0102106 1.0599924 1.0797058 1.0869711 1.0869711 :EIG00076: 1.1075482 1.1075482 1.1827851 1.2506538 1.2506538 :EIG00081: 1.2673647 1.3575544 1.4378085 1.4616544 1.4616544 :EIG00086: 1.5270707 1.5308543 1.5705506 1.5767758 1.5767758 :EIG00091: 1.6784430 1.6784430 1.6931107 1.7609136 1.8689632 :EIG00096: 1.9086426 1.9086426 1.9480347 1.9673853 1.9673853 :EIG00101: 1.9685400 1.9909482 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421630 2.00000000 :BAN00039: 39 0.378856 0.441351 2.00000000 :BAN00040: 40 0.401033 0.443179 2.00000000 :BAN00041: 41 0.413542 0.460368 2.00000000 :BAN00042: 42 0.442433 0.496439 2.00000000 :BAN00043: 43 0.452422 0.530114 2.00000000 :BAN00044: 44 0.460555 0.547920 1.98177540 :BAN00045: 45 0.496469 0.558951 1.93239287 :BAN00046: 46 0.498404 0.558951 1.90569100 :BAN00047: 47 0.516213 0.658508 0.09581395 :BAN00048: 48 0.519744 0.681895 0.08432677 :BAN00049: 49 0.595493 0.754773 0.00000000 :BAN00050: 50 0.595949 0.754773 0.00000000 :BAN00051: 51 0.744225 0.834996 0.00000000 :BAN00052: 52 0.783089 0.836205 0.00000000 :BAN00053: 53 0.821877 0.841601 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047403 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1584 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.976043 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905930 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207920 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499051 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364049 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843296379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241831694 Ry :2S 001: 2S -59.165261417 Ry :2PP001: 2P* -50.867569687 Ry :2P 001: 2P -49.950138493 Ry :3S 001: 3S -5.833910665 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.950 0.000 0.000 -584.950 :1S 002: 1S -860.074139603 Ry :2S 002: 2S -108.206356549 Ry :2PP002: 2P* -96.562937181 Ry :2P 002: 2P -93.875649437 Ry :3S 002: 3S -12.963167988 Ry :3PP002: 3P* -9.052124434 Ry :3P 002: 3P -8.683072455 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545804758 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.129 0.000 0.000 -762.129 :1S 004: 1S -2844.676103733 Ry :2S 004: 2S -451.660273844 Ry :2PP004: 2P* -425.874581791 Ry :2P 004: 2P -395.509229022 Ry :3S 004: 3S -95.665072609 Ry :3PP004: 3P* -84.799115875 Ry :3P 004: 3P -78.880627194 Ry :3DD004: 3D* -59.858797634 Ry :3D 004: 3D -58.592637915 Ry :4S 004: 4S -18.370927637 Ry :4PP004: 4P* -14.374117120 Ry :4P 004: 4P -13.116353121 Ry :4DD004: 4D* -6.567932099 Ry :4D 004: 4D -6.349816526 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841914 0.000000 14883.132936 14888.974850 :RTO002: 2 39.261581 0.000000 34991.573889 35030.835470 :RTO003: 3 15.200940 0.000000 304.050033 319.250973 :RTO004: 4 321.196827 0.000000 350518.814957 350840.011785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214365 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236759 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213051 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001152 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0004981 for atom 1 spin 1) 0.0002156 :BIG check (qbig,qrms,qtot) 0.166D-03 0.195D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10929 DISTAN 0.160D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.207D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.134D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.7594 Expected 0.2457 Next 0.2273 All 0.9215 :INFO : Bounds 0.532D-01 0.200D+00 0.440D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.759 PRED 0.246 NEXT 0.227 :INFO : DMIXM and Projections 0.532D-01 0.227D+00 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.390D-04 ANGLE= 50.3 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.342D-03 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470966 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213118 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437229 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.193 0.000 0.000 155.193 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.294 0.000 0.000 121.294 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.193 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.294 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.193000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.294000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE774:774. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85979 *10**21 V / m**2 V20 TOT/SRF= 0.74460 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42990 0.00000 0.00000 -0.42990 0.00000 0.00000 0.00000 -0.42990 0.00000 0.00000 -0.42990 0.00000 0.00000 0.00000 0.85979 0.00000 0.00000 0.85979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93565 *10**21 V / m**2 V20 TOT/SRF= -1.67632 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96782 0.00000 0.00000 0.96782 0.00000 0.00000 0.00000 0.96782 0.00000 0.00000 0.96782 0.00000 0.00000 0.00000 -1.93565 0.00000 0.00000 -1.93565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.08014 *10**21 V / m**2 V20 TOT/SRF= 0.93543 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 1.08014 0.00000 0.00000 1.08014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89486E-01 :EFG004: EFG = 3.37829 *10**21 V / m**2 V20 TOT/SRF= 2.92569 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68915 0.00000 0.00000 -1.68915 0.00000 0.00000 0.00000 -1.68915 0.00000 0.00000 -1.68915 0.00000 0.00000 0.00000 3.37829 0.00000 0.00000 3.37829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.812 0.000 0.000 739.812 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.702 0.000 0.000 883.702 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :DEN : DENSITY INTEGRALS = -19163.381819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04890 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450310 -3.3450310 -3.3409264 -3.3409264 -3.3352266 :EIG00006: -3.3343546 -1.9699650 -1.9697229 -1.9691427 -1.9691427 :EIG00011: -1.9690859 -1.9690859 -1.9689781 -1.9689582 -1.9681048 :EIG00016: -1.9680594 -1.7318215 -1.7151492 -0.7947324 -0.6966719 :EIG00021: -0.5456364 -0.5456364 -0.5191040 -0.5105726 -0.5105726 :EIG00026: -0.4260382 -0.2542977 -0.1731179 0.2467098 0.2830476 :EIG00031: 0.2856607 0.3035201 0.3035201 0.3386650 0.3386650 :EIG00036: 0.3439376 0.3946182 0.4135176 0.4135176 0.4140203 :EIG00041: 0.4140203 0.4920029 0.5301163 0.5306031 0.5574610 :EIG00046: 0.5574610 0.5724997 0.6798151 0.7547751 0.7547751 :EIG00051: 0.7580652 0.7830848 0.8341296 0.8355279 0.8365071 :EIG00056: 0.8476419 0.8476419 0.8566842 0.8566842 0.8584639 :EIG00061: 0.8619471 0.8664344 0.8664344 0.8737798 0.8822912 :EIG00066: 0.8822912 0.8997242 0.9359937 0.9628542 0.9929153 :EIG00071: 1.0102028 1.0599926 1.0797030 1.0869709 1.0869709 :EIG00076: 1.1075456 1.1075456 1.1827829 1.2506530 1.2506530 :EIG00081: 1.2673621 1.3575545 1.4378097 1.4616538 1.4616538 :EIG00086: 1.5270759 1.5308524 1.5705559 1.5767775 1.5767775 :EIG00091: 1.6784399 1.6784399 1.6931169 1.7609121 1.8689645 :EIG00096: 1.9086443 1.9086443 1.9480294 1.9673845 1.9673845 :EIG00101: 1.9685372 1.9909444 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421635 2.00000000 :BAN00039: 39 0.378863 0.441354 2.00000000 :BAN00040: 40 0.401027 0.443183 2.00000000 :BAN00041: 41 0.413536 0.460373 2.00000000 :BAN00042: 42 0.442437 0.496442 2.00000000 :BAN00043: 43 0.452423 0.530119 2.00000000 :BAN00044: 44 0.460557 0.547921 1.98177921 :BAN00045: 45 0.496474 0.558955 1.93238798 :BAN00046: 46 0.498408 0.558955 1.90569372 :BAN00047: 47 0.516217 0.658510 0.09581332 :BAN00048: 48 0.519748 0.681895 0.08432577 :BAN00049: 49 0.595497 0.754775 0.00000000 :BAN00050: 50 0.595953 0.754775 0.00000000 :BAN00051: 51 0.744226 0.834989 0.00000000 :BAN00052: 52 0.783085 0.836198 0.00000000 :BAN00053: 53 0.821872 0.841594 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1584 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.975882 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824257 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906171 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421436 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207926 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.363817 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843175792 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241841080 Ry :2S 001: 2S -59.165268322 Ry :2PP001: 2P* -50.867577095 Ry :2P 001: 2P -49.950145850 Ry :3S 001: 3S -5.833908741 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.748 0.000 0.000 -584.748 :1S 002: 1S -860.074131889 Ry :2S 002: 2S -108.206348620 Ry :2PP002: 2P* -96.562929289 Ry :2P 002: 2P -93.875641536 Ry :3S 002: 3S -12.963159274 Ry :3PP002: 3P* -9.052115704 Ry :3P 002: 3P -8.683063709 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806385 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.385 0.000 0.000 -762.385 :1S 004: 1S -2844.676108131 Ry :2S 004: 2S -451.660278281 Ry :2PP004: 2P* -425.874586217 Ry :2P 004: 2P -395.509233451 Ry :3S 004: 3S -95.665077263 Ry :3PP004: 3P* -84.799120515 Ry :3P 004: 3P -78.880631853 Ry :3DD004: 3D* -59.858802249 Ry :3D 004: 3D -58.592642534 Ry :4S 004: 4S -18.370933083 Ry :4PP004: 4P* -14.374122613 Ry :4P 004: 4P -13.116358675 Ry :4DD004: 4D* -6.567937784 Ry :4D 004: 4D -6.349822232 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841869 0.000000 14883.135102 14888.976971 :RTO002: 2 39.261388 0.000000 34991.574549 35030.835937 :RTO003: 3 15.200922 0.000000 304.050022 319.250945 :RTO004: 4 321.196834 0.000000 350518.815222 350840.012056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470966 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213118 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001072 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000501 :DIS : CHARGE DISTANCE ( 0.0004882 for atom 1 spin 1) 0.0002064 :BIG check (qbig,qrms,qtot) 0.163D-03 0.189D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.129D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.201D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.129D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 0.8921 Expected 0.2273 Next 0.1934 All 0.9691 :INFO : Bounds 0.549D-01 0.200D+00 0.517D+00 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.287 RED 0.892 PRED 0.227 NEXT 0.193 :INFO : DMIXM and Projections 0.549D-01 0.193D+00 :DIRP : |BROYD|= 0.376D-03 |PRATT|= 0.331D-04 ANGLE= 66.0 DEGREES :DIRB : |BROYD|= 0.621D-03 |PRATT|= 0.342D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213275 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.064 0.000 0.000 155.064 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.317 0.000 0.000 121.317 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.064 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.317 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.317000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE775:775. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.86386 *10**21 V / m**2 V20 TOT/SRF= 0.74812 -0.03414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43193 0.00000 0.00000 -0.43193 0.00000 0.00000 0.00000 -0.43193 0.00000 0.00000 -0.43193 0.00000 0.00000 0.00000 0.86386 0.00000 0.00000 0.86386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.93877 *10**21 V / m**2 V20 TOT/SRF= -1.67902 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96938 0.00000 0.00000 0.96938 0.00000 0.00000 0.00000 0.96938 0.00000 0.00000 0.96938 0.00000 0.00000 0.00000 -1.93877 0.00000 0.00000 -1.93877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07959 *10**21 V / m**2 V20 TOT/SRF= 0.93495 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07959 0.00000 0.00000 1.07959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89468E-01 :EFG004: EFG = 3.37539 *10**21 V / m**2 V20 TOT/SRF= 2.92317 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68769 0.00000 0.00000 -1.68769 0.00000 0.00000 0.00000 -1.68769 0.00000 0.00000 -1.68769 0.00000 0.00000 0.00000 3.37539 0.00000 0.00000 3.37539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.272 0.000 0.000 739.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.381 0.000 0.000 884.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653554E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216264E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216264E-02 :DEN : DENSITY INTEGRALS = -19163.381027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04886 -0.28827 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450261 -3.3450261 -3.3409217 -3.3409217 -3.3352261 :EIG00006: -3.3343541 -1.9699470 -1.9697049 -1.9691247 -1.9691247 :EIG00011: -1.9690679 -1.9690679 -1.9689602 -1.9689403 -1.9680868 :EIG00016: -1.9680414 -1.7318386 -1.7151661 -0.7947471 -0.6966868 :EIG00021: -0.5456548 -0.5456548 -0.5191181 -0.5105905 -0.5105905 :EIG00026: -0.4260503 -0.2542812 -0.1731029 0.2467021 0.2830557 :EIG00031: 0.2856450 0.3035051 0.3035051 0.3386735 0.3386735 :EIG00036: 0.3439426 0.3946309 0.4135047 0.4135047 0.4140335 :EIG00041: 0.4140335 0.4920078 0.5301250 0.5306050 0.5574699 :EIG00046: 0.5574699 0.5725076 0.6798152 0.7547801 0.7547801 :EIG00051: 0.7580566 0.7830751 0.8341106 0.8355358 0.8365097 :EIG00056: 0.8476247 0.8476247 0.8566703 0.8566703 0.8584488 :EIG00061: 0.8619376 0.8664201 0.8664201 0.8737650 0.8822740 :EIG00066: 0.8822740 0.8997080 0.9359829 0.9628404 0.9929091 :EIG00071: 1.0101847 1.0599929 1.0796972 1.0869702 1.0869702 :EIG00076: 1.1075395 1.1075395 1.1827770 1.2506512 1.2506512 :EIG00081: 1.2673571 1.3575547 1.4378125 1.4616519 1.4616519 :EIG00086: 1.5270876 1.5308467 1.5705685 1.5767811 1.5767811 :EIG00091: 1.6784331 1.6784331 1.6931293 1.7609098 1.8689667 :EIG00096: 1.9086481 1.9086481 1.9480196 1.9673826 1.9673826 :EIG00101: 1.9685315 1.9909356 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370319 0.421647 2.00000000 :BAN00039: 39 0.378876 0.441361 2.00000000 :BAN00040: 40 0.401015 0.443192 2.00000000 :BAN00041: 41 0.413523 0.460383 2.00000000 :BAN00042: 42 0.442447 0.496446 2.00000000 :BAN00043: 43 0.452425 0.530127 2.00000000 :BAN00044: 44 0.460560 0.547922 1.98178732 :BAN00045: 45 0.496482 0.558964 1.93238087 :BAN00046: 46 0.498415 0.558964 1.90570115 :BAN00047: 47 0.516224 0.658513 0.09581256 :BAN00048: 48 0.519755 0.681896 0.08432372 :BAN00049: 49 0.595503 0.754780 0.00000000 :BAN00050: 50 0.595960 0.754780 0.00000000 :BAN00051: 51 0.744230 0.834973 0.00000000 :BAN00052: 52 0.783075 0.836180 0.00000000 :BAN00053: 53 0.821860 0.841577 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1584 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.974994 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5870 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906677 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421429 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207927 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499086 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.363473 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842987147 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241851113 Ry :2S 001: 2S -59.165281384 Ry :2PP001: 2P* -50.867590162 Ry :2P 001: 2P -49.950158906 Ry :3S 001: 3S -5.833906636 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.449 0.000 0.000 -584.449 :1S 002: 1S -860.074121022 Ry :2S 002: 2S -108.206335674 Ry :2PP002: 2P* -96.562916731 Ry :2P 002: 2P -93.875628921 Ry :3S 002: 3S -12.963141418 Ry :3PP002: 3P* -9.052097827 Ry :3P 002: 3P -8.683045754 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545807722 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.995 0.000 0.000 -762.995 :1S 004: 1S -2844.676120457 Ry :2S 004: 2S -451.660290766 Ry :2PP004: 2P* -425.874598654 Ry :2P 004: 2P -395.509245903 Ry :3S 004: 3S -95.665090407 Ry :3PP004: 3P* -84.799133623 Ry :3P 004: 3P -78.880645007 Ry :3DD004: 3D* -59.858815286 Ry :3D 004: 3D -58.592655586 Ry :4S 004: 4S -18.370947845 Ry :4PP004: 4P* -14.374137462 Ry :4P 004: 4P -13.116373639 Ry :4DD004: 4D* -6.567952979 Ry :4D 004: 4D -6.349837465 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841769 0.000000 14883.137681 14888.979450 :RTO002: 2 39.260997 0.000000 34991.575333 35030.836329 :RTO003: 3 15.200875 0.000000 304.050003 319.250878 :RTO004: 4 321.196938 0.000000 350518.815505 350840.012443 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234684 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214287 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213275 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000836 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000678 :DIS : CHARGE DISTANCE ( 0.0004517 for atom 1 spin 1) 0.0001834 :BIG check (qbig,qrms,qtot) 0.151D-03 0.171D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.116D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.183D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.569D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.125D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.9055 Expected 0.1934 Next 0.2127 All 0.9091 :INFO : Bounds 0.604D-01 0.200D+00 0.470D+00 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 0.906 PRED 0.193 NEXT 0.213 :INFO : DMIXM and Projections 0.604D-01 0.213D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.336D-04 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.342D-03 ANGLE= 73.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471048 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.823 0.000 0.000 154.823 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.386 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.823 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.823000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.386000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE776:776. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.86506 *10**21 V / m**2 V20 TOT/SRF= 0.74916 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43253 0.00000 0.00000 -0.43253 0.00000 0.00000 0.00000 -0.43253 0.00000 0.00000 -0.43253 0.00000 0.00000 0.00000 0.86506 0.00000 0.00000 0.86506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93758 *10**21 V / m**2 V20 TOT/SRF= -1.67800 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96879 0.00000 0.00000 0.96879 0.00000 0.00000 0.00000 0.96879 0.00000 0.00000 0.96879 0.00000 0.00000 0.00000 -1.93758 0.00000 0.00000 -1.93758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93483 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07944 0.00000 0.00000 1.07944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89471E-01 :EFG004: EFG = 3.37438 *10**21 V / m**2 V20 TOT/SRF= 2.92230 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68719 0.00000 0.00000 -1.68719 0.00000 0.00000 0.00000 -1.68719 0.00000 0.00000 -1.68719 0.00000 0.00000 0.00000 3.37438 0.00000 0.00000 3.37438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.569 0.000 0.000 739.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.301 0.000 0.000 884.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588459E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653587E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653587E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216283E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216283E-02 :DEN : DENSITY INTEGRALS = -19163.380885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04887 -0.28828 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450315 -3.3450315 -3.3409271 -3.3409271 -3.3352355 :EIG00006: -3.3343635 -1.9699527 -1.9697106 -1.9691309 -1.9691309 :EIG00011: -1.9690740 -1.9690740 -1.9689659 -1.9689461 -1.9680932 :EIG00016: -1.9680478 -1.7318349 -1.7151624 -0.7947423 -0.6966813 :EIG00021: -0.5456511 -0.5456511 -0.5191148 -0.5105870 -0.5105870 :EIG00026: -0.4260470 -0.2542859 -0.1731070 0.2467038 0.2830512 :EIG00031: 0.2856499 0.3035095 0.3035095 0.3386688 0.3386688 :EIG00036: 0.3439400 0.3946249 0.4135085 0.4135085 0.4140283 :EIG00041: 0.4140283 0.4920011 0.5301195 0.5305999 0.5574637 :EIG00046: 0.5574637 0.5725021 0.6798146 0.7547766 0.7547766 :EIG00051: 0.7580569 0.7830774 0.8341149 0.8355318 0.8365083 :EIG00056: 0.8476285 0.8476285 0.8566740 0.8566740 0.8584525 :EIG00061: 0.8619400 0.8664239 0.8664239 0.8737688 0.8822779 :EIG00066: 0.8822779 0.8997111 0.9359850 0.9628430 0.9929108 :EIG00071: 1.0101881 1.0599910 1.0796986 1.0869696 1.0869696 :EIG00076: 1.1075405 1.1075405 1.1827778 1.2506513 1.2506513 :EIG00081: 1.2673581 1.3575533 1.4378104 1.4616511 1.4616511 :EIG00086: 1.5270841 1.5308481 1.5705656 1.5767787 1.5767787 :EIG00091: 1.6784345 1.6784345 1.6931240 1.7609092 1.8689655 :EIG00096: 1.9086466 1.9086466 1.9480204 1.9673820 1.9673820 :EIG00101: 1.9685315 1.9909365 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421642 2.00000000 :BAN00039: 39 0.378871 0.441355 2.00000000 :BAN00040: 40 0.401019 0.443186 2.00000000 :BAN00041: 41 0.413527 0.460377 2.00000000 :BAN00042: 42 0.442441 0.496440 2.00000000 :BAN00043: 43 0.452423 0.530122 2.00000000 :BAN00044: 44 0.460558 0.547918 1.98178648 :BAN00045: 45 0.496476 0.558958 1.93238540 :BAN00046: 46 0.498408 0.558958 1.90570128 :BAN00047: 47 0.516220 0.658510 0.09580877 :BAN00048: 48 0.519749 0.681895 0.08431806 :BAN00049: 49 0.595497 0.754777 0.00000000 :BAN00050: 50 0.595953 0.754777 0.00000000 :BAN00051: 51 0.744227 0.834977 0.00000000 :BAN00052: 52 0.783077 0.836184 0.00000000 :BAN00053: 53 0.821862 0.841581 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1584 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1278 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.973483 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906641 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421420 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207969 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499079 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.363560 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843205701 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241851036 Ry :2S 001: 2S -59.165285879 Ry :2PP001: 2P* -50.867594085 Ry :2P 001: 2P -49.950162880 Ry :3S 001: 3S -5.833913360 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.640 0.000 0.000 -584.640 :1S 002: 1S -860.074130860 Ry :2S 002: 2S -108.206344238 Ry :2PP002: 2P* -96.562925517 Ry :2P 002: 2P -93.875637678 Ry :3S 002: 3S -12.963147610 Ry :3PP002: 3P* -9.052104004 Ry :3P 002: 3P -8.683051892 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545802119 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.931 0.000 0.000 -762.931 :1S 004: 1S -2844.676115751 Ry :2S 004: 2S -451.660286030 Ry :2PP004: 2P* -425.874593916 Ry :2P 004: 2P -395.509241166 Ry :3S 004: 3S -95.665085772 Ry :3PP004: 3P* -84.799128982 Ry :3P 004: 3P -78.880640374 Ry :3DD004: 3D* -59.858810633 Ry :3D 004: 3D -58.592650935 Ry :4S 004: 4S -18.370943502 Ry :4PP004: 4P* -14.374133141 Ry :4P 004: 4P -13.116369344 Ry :4DD004: 4D* -6.567948738 Ry :4D 004: 4D -6.349833233 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841799 0.000000 14883.137029 14888.978828 :RTO002: 2 39.261065 0.000000 34991.575156 35030.836222 :RTO003: 3 15.200868 0.000000 304.050005 319.250873 :RTO004: 4 321.196869 0.000000 350518.815436 350840.012305 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156437 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465741 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214201 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471048 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000749 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0004235 for atom 1 spin 1) 0.0001718 :BIG check (qbig,qrms,qtot) 0.141D-03 0.160D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.117D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.172D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.123D+01 :INFO : Block 5 0.184D+01 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9729 Expected 0.2127 Next 0.2343 All 0.9427 :INFO : Bounds 0.641D-01 0.200D+00 0.427D+00 0.641D-01 :DIRM : MEMORY 8/8 RESCALE 4.477 RED 0.973 PRED 0.213 NEXT 0.234 :INFO : DMIXM and Projections 0.641D-01 0.234D+00 :DIRP : |BROYD|= 0.441D-04 |PRATT|= 0.365D-04 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.232D-03 |PRATT|= 0.342D-03 ANGLE= 92.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471028 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233216 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213328 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964824 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.929 0.000 0.000 154.929 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.370 0.000 0.000 121.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.929 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.370000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE777:777. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.86607 *10**21 V / m**2 V20 TOT/SRF= 0.75004 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43303 0.00000 0.00000 -0.43303 0.00000 0.00000 0.00000 -0.43303 0.00000 0.00000 -0.43303 0.00000 0.00000 0.00000 0.86607 0.00000 0.00000 0.86607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93722 *10**21 V / m**2 V20 TOT/SRF= -1.67768 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96861 0.00000 0.00000 0.96861 0.00000 0.00000 0.00000 0.96861 0.00000 0.00000 0.96861 0.00000 0.00000 0.00000 -1.93722 0.00000 0.00000 -1.93722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07941 *10**21 V / m**2 V20 TOT/SRF= 0.93480 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 1.07941 0.00000 0.00000 1.07941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89471E-01 :EFG004: EFG = 3.37456 *10**21 V / m**2 V20 TOT/SRF= 2.92245 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68728 0.00000 0.00000 -1.68728 0.00000 0.00000 0.00000 -1.68728 0.00000 0.00000 -1.68728 0.00000 0.00000 0.00000 3.37456 0.00000 0.00000 3.37456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.585 0.000 0.000 739.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.360 0.000 0.000 884.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653594E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653594E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :DEN : DENSITY INTEGRALS = -19163.380947 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04887 -0.28828 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63480 v5,v5c,v5x 0.33440 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450318 -3.3450318 -3.3409273 -3.3409273 -3.3352401 :EIG00006: -3.3343681 -1.9699487 -1.9697066 -1.9691271 -1.9691271 :EIG00011: -1.9690702 -1.9690702 -1.9689619 -1.9689420 -1.9680894 :EIG00016: -1.9680440 -1.7318353 -1.7151627 -0.7947419 -0.6966807 :EIG00021: -0.5456514 -0.5456514 -0.5191151 -0.5105873 -0.5105873 :EIG00026: -0.4260470 -0.2542855 -0.1731061 0.2467041 0.2830507 :EIG00031: 0.2856504 0.3035098 0.3035098 0.3386678 0.3386678 :EIG00036: 0.3439399 0.3946250 0.4135087 0.4135087 0.4140277 :EIG00041: 0.4140277 0.4919986 0.5301195 0.5305981 0.5574620 :EIG00046: 0.5574620 0.5725024 0.6798148 0.7547762 0.7547762 :EIG00051: 0.7580564 0.7830773 0.8341144 0.8355317 0.8365081 :EIG00056: 0.8476281 0.8476281 0.8566736 0.8566736 0.8584522 :EIG00061: 0.8619397 0.8664235 0.8664235 0.8737685 0.8822774 :EIG00066: 0.8822774 0.8997110 0.9359843 0.9628428 0.9929105 :EIG00071: 1.0101878 1.0599902 1.0796988 1.0869696 1.0869696 :EIG00076: 1.1075404 1.1075404 1.1827776 1.2506516 1.2506516 :EIG00081: 1.2673579 1.3575531 1.4378106 1.4616510 1.4616510 :EIG00086: 1.5270843 1.5308481 1.5705657 1.5767781 1.5767781 :EIG00091: 1.6784347 1.6784347 1.6931231 1.7609092 1.8689650 :EIG00096: 1.9086463 1.9086463 1.9480202 1.9673821 1.9673821 :EIG00101: 1.9685313 1.9909363 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421642 2.00000000 :BAN00039: 39 0.378870 0.441353 2.00000000 :BAN00040: 40 0.401019 0.443184 2.00000000 :BAN00041: 41 0.413527 0.460376 2.00000000 :BAN00042: 42 0.442439 0.496437 2.00000000 :BAN00043: 43 0.452423 0.530122 2.00000000 :BAN00044: 44 0.460558 0.547917 1.98178771 :BAN00045: 45 0.496475 0.558957 1.93238762 :BAN00046: 46 0.498407 0.558957 1.90570394 :BAN00047: 47 0.516220 0.658509 0.09580662 :BAN00048: 48 0.519748 0.681895 0.08431410 :BAN00049: 49 0.595496 0.754776 0.00000000 :BAN00050: 50 0.595952 0.754776 0.00000000 :BAN00051: 51 0.744226 0.834976 0.00000000 :BAN00052: 52 0.783077 0.836184 0.00000000 :BAN00053: 53 0.821862 0.841581 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3094 1.2909 1.1584 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1279 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.972040 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3954 0.0571 0.4685 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906626 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421417 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207969 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499079 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.363615 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843163756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241854887 Ry :2S 001: 2S -59.165288626 Ry :2PP001: 2P* -50.867596982 Ry :2P 001: 2P -49.950165764 Ry :3S 001: 3S -5.833915037 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.648 0.000 0.000 -584.648 :1S 002: 1S -860.074124405 Ry :2S 002: 2S -108.206338537 Ry :2PP002: 2P* -96.562919684 Ry :2P 002: 2P -93.875631863 Ry :3S 002: 3S -12.963143536 Ry :3PP002: 3P* -9.052099951 Ry :3P 002: 3P -8.683047872 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545800104 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.982 0.000 0.000 -762.982 :1S 004: 1S -2844.676117842 Ry :2S 004: 2S -451.660287813 Ry :2PP004: 2P* -425.874595763 Ry :2P 004: 2P -395.509242990 Ry :3S 004: 3S -95.665087009 Ry :3PP004: 3P* -84.799130247 Ry :3P 004: 3P -78.880641611 Ry :3DD004: 3D* -59.858811944 Ry :3D 004: 3D -58.592652236 Ry :4S 004: 4S -18.370944202 Ry :4PP004: 4P* -14.374133829 Ry :4P 004: 4P -13.116370011 Ry :4DD004: 4D* -6.567949370 Ry :4D 004: 4D -6.349833857 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841812 0.000000 14883.137117 14888.978929 :RTO002: 2 39.261011 0.000000 34991.575131 35030.836143 :RTO003: 3 15.200861 0.000000 304.050004 319.250866 :RTO004: 4 321.196882 0.000000 350518.815566 350840.012448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214165 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471028 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233216 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213328 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964824 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001155 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000700 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000608 :DIS : CHARGE DISTANCE ( 0.0004114 for atom 1 spin 1) 0.0001644 :BIG check (qbig,qrms,qtot) 0.137D-03 0.155D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.112D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.168D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.292D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.135D+01 :INFO : Block 5 0.188D+01 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.9674 Expected 0.2343 Next 0.5528 All 0.9755 :INFO : Bounds 0.657D-01 0.200D+00 0.181D+00 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 5.395 RED 0.967 PRED 0.234 NEXT 0.553 :INFO : DMIXM and Projections 0.657D-01 0.553D+00 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.432D-04 ANGLE= 104.8 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.343D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233343 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.937 0.000 0.000 154.937 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.378 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.937 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.378000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE778:778. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.87664 *10**21 V / m**2 V20 TOT/SRF= 0.75920 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43832 0.00000 0.00000 -0.43832 0.00000 0.00000 0.00000 -0.43832 0.00000 0.00000 -0.43832 0.00000 0.00000 0.00000 0.87664 0.00000 0.00000 0.87664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92745 *10**21 V / m**2 V20 TOT/SRF= -1.66922 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96373 0.00000 0.00000 0.96373 0.00000 0.00000 0.00000 0.96373 0.00000 0.00000 0.96373 0.00000 0.00000 0.00000 -1.92745 0.00000 0.00000 -1.92745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.36793 *10**21 V / m**2 V20 TOT/SRF= 2.91672 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68397 0.00000 0.00000 -1.68397 0.00000 0.00000 0.00000 -1.68397 0.00000 0.00000 -1.68397 0.00000 0.00000 0.00000 3.36793 0.00000 0.00000 3.36793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.762 0.000 0.000 741.762 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.285 0.000 0.000 884.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653873E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653873E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216455E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216455E-02 :DEN : DENSITY INTEGRALS = -19163.377457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04892 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450844 -3.3450844 -3.3409800 -3.3409800 -3.3353356 :EIG00006: -3.3344637 -1.9699581 -1.9697159 -1.9691405 -1.9691405 :EIG00011: -1.9690836 -1.9690836 -1.9689719 -1.9689520 -1.9681040 :EIG00016: -1.9680585 -1.7318238 -1.7151517 -0.7947190 -0.6966530 :EIG00021: -0.5456382 -0.5456382 -0.5191034 -0.5105748 -0.5105748 :EIG00026: -0.4260338 -0.2543089 -0.1731218 0.2467115 0.2830218 :EIG00031: 0.2856755 0.3035314 0.3035314 0.3386306 0.3386306 :EIG00036: 0.3439188 0.3945763 0.4135239 0.4135239 0.4139918 :EIG00041: 0.4139918 0.4919344 0.5300713 0.5305502 0.5574084 :EIG00046: 0.5574084 0.5724529 0.6798127 0.7547495 0.7547495 :EIG00051: 0.7580500 0.7830838 0.8341241 0.8355017 0.8364984 :EIG00056: 0.8476352 0.8476352 0.8566810 0.8566810 0.8584600 :EIG00061: 0.8619423 0.8664300 0.8664300 0.8737768 0.8822836 :EIG00066: 0.8822836 0.8997253 0.9359812 0.9628525 0.9929123 :EIG00071: 1.0102019 1.0599719 1.0797072 1.0869648 1.0869648 :EIG00076: 1.1075422 1.1075422 1.1827800 1.2506519 1.2506519 :EIG00081: 1.2673588 1.3575439 1.4378018 1.4616448 1.4616448 :EIG00086: 1.5270626 1.5308563 1.5705531 1.5767599 1.5767599 :EIG00091: 1.6784419 1.6784419 1.6930880 1.7609042 1.8689557 :EIG00096: 1.9086354 1.9086354 1.9480226 1.9673792 1.9673792 :EIG00101: 1.9685298 1.9909347 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370292 0.421609 2.00000000 :BAN00039: 39 0.378830 0.441299 2.00000000 :BAN00040: 40 0.401038 0.443126 2.00000000 :BAN00041: 41 0.413543 0.460322 2.00000000 :BAN00042: 42 0.442384 0.496371 2.00000000 :BAN00043: 43 0.452406 0.530074 2.00000000 :BAN00044: 44 0.460543 0.547878 1.98179200 :BAN00045: 45 0.496420 0.558905 1.93244214 :BAN00046: 46 0.498351 0.558905 1.90573073 :BAN00047: 47 0.516187 0.658482 0.09577698 :BAN00048: 48 0.519696 0.681888 0.08425815 :BAN00049: 49 0.595438 0.754749 0.00000000 :BAN00050: 50 0.595895 0.754749 0.00000000 :BAN00051: 51 0.744201 0.834983 0.00000000 :BAN00052: 52 0.783084 0.836192 0.00000000 :BAN00053: 53 0.821865 0.841589 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63137 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3096 1.2908 1.1583 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3595 0.3960 6.1283 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.956435 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5869 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905515 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208155 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499039 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364505 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844768358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7517004204 = 26.2130385075 sum_i Sigma_oo(i)*n(i)/2= 82.1271820514 *n/2= 82.0707054024 :EORB -0.634882077918 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241893542 Ry :2S 001: 2S -59.165356978 Ry :2PP001: 2P* -50.867661845 Ry :2P 001: 2P -49.950230937 Ry :3S 001: 3S -5.833983155 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.060 0.000 0.000 -586.060 :1S 002: 1S -860.074149791 Ry :2S 002: 2S -108.206358451 Ry :2PP002: 2P* -96.562940517 Ry :2P 002: 2P -93.875652580 Ry :3S 002: 3S -12.963155774 Ry :3PP002: 3P* -9.052112211 Ry :3P 002: 3P -8.683060045 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545771650 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.938 0.000 0.000 -762.938 :1S 004: 1S -2844.676122427 Ry :2S 004: 2S -451.660290924 Ry :2PP004: 2P* -425.874599118 Ry :2P 004: 2P -395.509246255 Ry :3S 004: 3S -95.665088187 Ry :3PP004: 3P* -84.799131535 Ry :3P 004: 3P -78.880642769 Ry :3DD004: 3D* -59.858813383 Ry :3D 004: 3D -58.592653636 Ry :4S 004: 4S -18.370941335 Ry :4PP004: 4P* -14.374130765 Ry :4P 004: 4P -13.116366681 Ry :4DD004: 4D* -6.567945427 Ry :4D 004: 4D -6.349829818 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842058 0.000000 14883.132106 14888.974163 :RTO002: 2 39.261078 0.000000 34991.573387 35030.834465 :RTO003: 3 15.200817 0.000000 304.050018 319.250835 :RTO004: 4 321.197042 0.000000 350518.815878 350840.012920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213563 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233343 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001229 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000198 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000455 :DIS : CHARGE DISTANCE ( 0.0001229 for atom 1 spin 1) 0.0000575 :BIG check (qbig,qrms,qtot) 0.410D-04 0.491D-04 0.575D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10935 DISTAN 0.233D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.721D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.267D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.140D+01 :INFO : Block 5 0.179D+01 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 1.5025 Expected 0.5528 Next 0.9661 All 0.4888 :INFO : Bounds 0.131D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.923 RED 1.502 PRED 0.553 NEXT 0.966 :INFO : DMIXM and Projections 0.104D+00 0.966D+00 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.129D-03 ANGLE= 43.4 DEGREES :DIRB : |BROYD|= 0.449D-03 |PRATT|= 0.264D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233311 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.437326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.702 0.000 0.000 155.702 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.347 0.000 0.000 121.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.702 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.702000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.347000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE779:779. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.87805 *10**21 V / m**2 V20 TOT/SRF= 0.76042 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43903 0.00000 0.00000 -0.43903 0.00000 0.00000 0.00000 -0.43903 0.00000 0.00000 -0.43903 0.00000 0.00000 0.00000 0.87805 0.00000 0.00000 0.87805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92739 *10**21 V / m**2 V20 TOT/SRF= -1.66917 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96369 0.00000 0.00000 0.96369 0.00000 0.00000 0.00000 0.96369 0.00000 0.00000 0.96369 0.00000 0.00000 0.00000 -1.92739 0.00000 0.00000 -1.92739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07872 *10**21 V / m**2 V20 TOT/SRF= 0.93420 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07872 0.00000 0.00000 1.07872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89489E-01 :EFG004: EFG = 3.36932 *10**21 V / m**2 V20 TOT/SRF= 2.91792 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68466 0.00000 0.00000 -1.68466 0.00000 0.00000 0.00000 -1.68466 0.00000 0.00000 -1.68466 0.00000 0.00000 0.00000 3.36932 0.00000 0.00000 3.36932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.559 0.000 0.000 741.559 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.219 0.000 0.000 884.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653879E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653879E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216417E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216417E-02 :DEN : DENSITY INTEGRALS = -19163.378743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04891 -0.28833 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450814 -3.3450814 -3.3409770 -3.3409770 -3.3353444 :EIG00006: -3.3344725 -1.9699534 -1.9697112 -1.9691351 -1.9691351 :EIG00011: -1.9690782 -1.9690782 -1.9689672 -1.9689473 -1.9680983 :EIG00016: -1.9680529 -1.7318204 -1.7151483 -0.7947165 -0.6966506 :EIG00021: -0.5456352 -0.5456352 -0.5191008 -0.5105719 -0.5105719 :EIG00026: -0.4260313 -0.2543076 -0.1731213 0.2467139 0.2830214 :EIG00031: 0.2856777 0.3035338 0.3035338 0.3386294 0.3386294 :EIG00036: 0.3439217 0.3945802 0.4135260 0.4135260 0.4139912 :EIG00041: 0.4139912 0.4919287 0.5300760 0.5305459 0.5574066 :EIG00046: 0.5574066 0.5724573 0.6798138 0.7547479 0.7547479 :EIG00051: 0.7580507 0.7830858 0.8341291 0.8355047 0.8364998 :EIG00056: 0.8476402 0.8476402 0.8566855 0.8566855 0.8584645 :EIG00061: 0.8619459 0.8664349 0.8664349 0.8737815 0.8822888 :EIG00066: 0.8822888 0.8997272 0.9359848 0.9628549 0.9929136 :EIG00071: 1.0102042 1.0599727 1.0797078 1.0869666 1.0869666 :EIG00076: 1.1075442 1.1075442 1.1827801 1.2506530 1.2506530 :EIG00081: 1.2673590 1.3575463 1.4378027 1.4616468 1.4616468 :EIG00086: 1.5270631 1.5308561 1.5705527 1.5767609 1.5767609 :EIG00091: 1.6784429 1.6784429 1.6930899 1.7609048 1.8689553 :EIG00096: 1.9086357 1.9086357 1.9480239 1.9673802 1.9673802 :EIG00101: 1.9685322 1.9909374 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370293 0.421611 2.00000000 :BAN00039: 39 0.378830 0.441296 2.00000000 :BAN00040: 40 0.401041 0.443125 2.00000000 :BAN00041: 41 0.413545 0.460323 2.00000000 :BAN00042: 42 0.442383 0.496365 2.00000000 :BAN00043: 43 0.452406 0.530079 2.00000000 :BAN00044: 44 0.460544 0.547875 1.98179823 :BAN00045: 45 0.496423 0.558903 1.93246953 :BAN00046: 46 0.498350 0.558903 1.90571490 :BAN00047: 47 0.516189 0.658482 0.09577010 :BAN00048: 48 0.519695 0.681889 0.08424702 :BAN00049: 49 0.595439 0.754748 0.00000000 :BAN00050: 50 0.595895 0.754748 0.00000000 :BAN00051: 51 0.744200 0.834987 0.00000000 :BAN00052: 52 0.783086 0.836197 0.00000000 :BAN00053: 53 0.821869 0.841594 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1995 0.0260 2.1175 4.3041 0.0000 1.3107 1.2895 1.1586 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3597 0.3959 6.1276 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.899579 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.907169 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208939 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499104 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3279 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370944 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843589928 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241890214 Ry :2S 001: 2S -59.165354579 Ry :2PP001: 2P* -50.867659233 Ry :2P 001: 2P -49.950228347 Ry :3S 001: 3S -5.833984141 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.948 0.000 0.000 -585.948 :1S 002: 1S -860.074135622 Ry :2S 002: 2S -108.206346679 Ry :2PP002: 2P* -96.562928306 Ry :2P 002: 2P -93.875640429 Ry :3S 002: 3S -12.963150083 Ry :3PP002: 3P* -9.052106597 Ry :3P 002: 3P -8.683054551 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545768139 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.870 0.000 0.000 -762.870 :1S 004: 1S -2844.676113458 Ry :2S 004: 2S -451.660282200 Ry :2PP004: 2P* -425.874590348 Ry :2P 004: 2P -395.509237503 Ry :3S 004: 3S -95.665079961 Ry :3PP004: 3P* -84.799123281 Ry :3P 004: 3P -78.880634553 Ry :3DD004: 3D* -59.858805083 Ry :3D 004: 3D -58.592645348 Ry :4S 004: 4S -18.370934572 Ry :4PP004: 4P* -14.374124089 Ry :4P 004: 4P -13.116360119 Ry :4DD004: 4D* -6.567939120 Ry :4D 004: 4D -6.349823551 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841909 0.000000 14883.131033 14888.972942 :RTO002: 2 39.261304 0.000000 34991.572902 35030.834206 :RTO003: 3 15.200827 0.000000 304.050019 319.250846 :RTO004: 4 321.197182 0.000000 350518.815471 350840.012653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233311 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001837 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000387 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0004495 for atom 1 spin 1) 0.0001882 :BIG check (qbig,qrms,qtot) 0.150D-03 0.175D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10934 DISTAN 0.460D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.180D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.144D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 2.2538 Expected 0.9661 Next 0.3873 All 2.3963 :INFO : Bounds 0.518D-01 0.200D+00 0.258D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.649 RED 2.254 PRED 0.966 NEXT 0.387 :INFO : DMIXM and Projections 0.518D-01 0.387D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.121D-03 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.429D-03 |PRATT|= 0.312D-03 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234617 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213477 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.611 0.000 0.000 155.611 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.349 0.000 0.000 121.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.611 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.611000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.349000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE780:780. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.87642 *10**21 V / m**2 V20 TOT/SRF= 0.75901 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43821 0.00000 0.00000 -0.43821 0.00000 0.00000 0.00000 -0.43821 0.00000 0.00000 -0.43821 0.00000 0.00000 0.00000 0.87642 0.00000 0.00000 0.87642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92647 *10**21 V / m**2 V20 TOT/SRF= -1.66837 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96324 0.00000 0.00000 0.96324 0.00000 0.00000 0.00000 0.96324 0.00000 0.00000 0.96324 0.00000 0.00000 0.00000 -1.92647 0.00000 0.00000 -1.92647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.36963 *10**21 V / m**2 V20 TOT/SRF= 2.91818 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68481 0.00000 0.00000 -1.68481 0.00000 0.00000 0.00000 -1.68481 0.00000 0.00000 -1.68481 0.00000 0.00000 0.00000 3.36963 0.00000 0.00000 3.36963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.756 0.000 0.000 741.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.195 0.000 0.000 884.195 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991449E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991449E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591168E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653892E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653892E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216428E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216428E-02 :DEN : DENSITY INTEGRALS = -19163.378218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04893 -0.28834 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450902 -3.3450902 -3.3409858 -3.3409858 -3.3353460 :EIG00006: -3.3344740 -1.9699557 -1.9697136 -1.9691378 -1.9691378 :EIG00011: -1.9690809 -1.9690809 -1.9689695 -1.9689497 -1.9681012 :EIG00016: -1.9680557 -1.7318193 -1.7151473 -0.7947144 -0.6966481 :EIG00021: -0.5456334 -0.5456334 -0.5190998 -0.5105702 -0.5105702 :EIG00026: -0.4260302 -0.2543107 -0.1731230 0.2467142 0.2830193 :EIG00031: 0.2856803 0.3035361 0.3035361 0.3386267 0.3386267 :EIG00036: 0.3439174 0.3945711 0.4135276 0.4135276 0.4139880 :EIG00041: 0.4139880 0.4919270 0.5300660 0.5305451 0.5574023 :EIG00046: 0.5574023 0.5724480 0.6798136 0.7547466 0.7547466 :EIG00051: 0.7580519 0.7830871 0.8341297 0.8354994 0.8364989 :EIG00056: 0.8476405 0.8476405 0.8566855 0.8566855 0.8584648 :EIG00061: 0.8619454 0.8664346 0.8664346 0.8737815 0.8822889 :EIG00066: 0.8822889 0.8997295 0.9359844 0.9628563 0.9929144 :EIG00071: 1.0102065 1.0599716 1.0797090 1.0869658 1.0869658 :EIG00076: 1.1075445 1.1075445 1.1827810 1.2506532 1.2506532 :EIG00081: 1.2673602 1.3575450 1.4378023 1.4616462 1.4616462 :EIG00086: 1.5270603 1.5308572 1.5705515 1.5767592 1.5767592 :EIG00091: 1.6784441 1.6784441 1.6930858 1.7609054 1.8689549 :EIG00096: 1.9086350 1.9086350 1.9480260 1.9673804 1.9673804 :EIG00101: 1.9685326 1.9909371 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370290 0.421607 2.00000000 :BAN00039: 39 0.378826 0.441293 2.00000000 :BAN00040: 40 0.401042 0.443120 2.00000000 :BAN00041: 41 0.413547 0.460316 2.00000000 :BAN00042: 42 0.442378 0.496364 2.00000000 :BAN00043: 43 0.452405 0.530069 2.00000000 :BAN00044: 44 0.460542 0.547874 1.98179296 :BAN00045: 45 0.496414 0.558899 1.93247508 :BAN00046: 46 0.498345 0.558899 1.90571023 :BAN00047: 47 0.516183 0.658480 0.09577521 :BAN00048: 48 0.519690 0.681888 0.08425245 :BAN00049: 49 0.595433 0.754747 0.00000000 :BAN00050: 50 0.595889 0.754747 0.00000000 :BAN00051: 51 0.744199 0.834988 0.00000000 :BAN00052: 52 0.783087 0.836198 0.00000000 :BAN00053: 53 0.821869 0.841594 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1996 0.0260 2.1175 4.3041 0.0000 1.3107 1.2895 1.1586 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3597 0.3959 6.1277 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.901637 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906963 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208921 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499101 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.371113 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843773398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241890126 Ry :2S 001: 2S -59.165357706 Ry :2PP001: 2P* -50.867661921 Ry :2P 001: 2P -49.950231075 Ry :3S 001: 3S -5.833990491 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.065 0.000 0.000 -586.065 :1S 002: 1S -860.074141426 Ry :2S 002: 2S -108.206351633 Ry :2PP002: 2P* -96.562933429 Ry :2P 002: 2P -93.875645531 Ry :3S 002: 3S -12.963152794 Ry :3PP002: 3P* -9.052109296 Ry :3P 002: 3P -8.683057211 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545767037 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.848 0.000 0.000 -762.848 :1S 004: 1S -2844.676115260 Ry :2S 004: 2S -451.660284056 Ry :2PP004: 2P* -425.874592192 Ry :2P 004: 2P -395.509239351 Ry :3S 004: 3S -95.665081808 Ry :3PP004: 3P* -84.799125131 Ry :3P 004: 3P -78.880636393 Ry :3DD004: 3D* -59.858806939 Ry :3D 004: 3D -58.592647202 Ry :4S 004: 4S -18.370935710 Ry :4PP004: 4P* -14.374125172 Ry :4P 004: 4P -13.116361135 Ry :4DD004: 4D* -6.567939976 Ry :4D 004: 4D -6.349824383 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841945 0.000000 14883.130437 14888.972382 :RTO002: 2 39.261344 0.000000 34991.572774 35030.834118 :RTO003: 3 15.200830 0.000000 304.050021 319.250851 :RTO004: 4 321.197269 0.000000 350518.815503 350840.012772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235286 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213878 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213477 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001747 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000823 :DIS : CHARGE DISTANCE ( 0.0004195 for atom 1 spin 1) 0.0001788 :BIG check (qbig,qrms,qtot) 0.140D-03 0.164D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10935 DISTAN 0.444D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.164D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.149D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.9396 Expected 0.3873 Next 0.3370 All 0.9197 :INFO : Bounds 0.563D-01 0.200D+00 0.297D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.392 RED 0.940 PRED 0.387 NEXT 0.337 :INFO : DMIXM and Projections 0.563D-01 0.337D+00 :DIRP : |BROYD|= 0.942D-03 |PRATT|= 0.120D-03 ANGLE= 148.3 DEGREES :DIRB : |BROYD|= 0.400D-02 |PRATT|= 0.310D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233167 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.691 0.000 0.000 155.691 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.347 0.000 0.000 121.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.691 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.691000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.347000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE781:781. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.89452 *10**21 V / m**2 V20 TOT/SRF= 0.77468 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44726 0.00000 0.00000 -0.44726 0.00000 0.00000 0.00000 -0.44726 0.00000 0.00000 -0.44726 0.00000 0.00000 0.00000 0.89452 0.00000 0.00000 0.89452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92460 *10**21 V / m**2 V20 TOT/SRF= -1.66676 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96230 0.00000 0.00000 0.96230 0.00000 0.00000 0.00000 0.96230 0.00000 0.00000 0.96230 0.00000 0.00000 0.00000 -1.92460 0.00000 0.00000 -1.92460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07712 *10**21 V / m**2 V20 TOT/SRF= 0.93282 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53856 0.00000 0.00000 -0.53856 0.00000 0.00000 0.00000 -0.53856 0.00000 0.00000 -0.53856 0.00000 0.00000 0.00000 1.07712 0.00000 0.00000 1.07712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89466E-01 :EFG004: EFG = 3.36416 *10**21 V / m**2 V20 TOT/SRF= 2.91345 0.01167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68208 0.00000 0.00000 -1.68208 0.00000 0.00000 0.00000 -1.68208 0.00000 0.00000 -1.68208 0.00000 0.00000 0.00000 3.36416 0.00000 0.00000 3.36416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.996 0.000 0.000 740.996 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.562 0.000 0.000 884.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594275E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594275E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654030E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216421E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216421E-02 :DEN : DENSITY INTEGRALS = -19163.381104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28825 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04882 -0.28825 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450118 -3.3450118 -3.3409074 -3.3409074 -3.3353511 :EIG00006: -3.3344792 -1.9699451 -1.9697030 -1.9691264 -1.9691264 :EIG00011: -1.9690695 -1.9690695 -1.9689592 -1.9689393 -1.9680897 :EIG00016: -1.9680443 -1.7318342 -1.7151618 -0.7947317 -0.6966668 :EIG00021: -0.5456536 -0.5456536 -0.5191122 -0.5105898 -0.5105898 :EIG00026: -0.4260417 -0.2542882 -0.1731108 0.2467116 0.2830320 :EIG00031: 0.2856595 0.3035173 0.3035173 0.3386479 0.3386479 :EIG00036: 0.3439542 0.3946521 0.4135144 0.4135144 0.4140135 :EIG00041: 0.4140135 0.4919348 0.5301558 0.5305473 0.5574337 :EIG00046: 0.5574337 0.5725322 0.6798153 0.7547549 0.7547549 :EIG00051: 0.7580396 0.7830744 0.8341183 0.8355442 0.8365033 :EIG00056: 0.8476301 0.8476301 0.8566794 0.8566794 0.8584556 :EIG00061: 0.8619434 0.8664302 0.8664302 0.8737756 0.8822800 :EIG00066: 0.8822800 0.8997062 0.9359819 0.9628412 0.9929064 :EIG00071: 1.0101828 1.0599785 1.0796980 1.0869709 1.0869709 :EIG00076: 1.1075396 1.1075396 1.1827688 1.2506509 1.2506509 :EIG00081: 1.2673498 1.3575551 1.4378048 1.4616478 1.4616478 :EIG00086: 1.5270854 1.5308427 1.5705630 1.5767723 1.5767723 :EIG00091: 1.6784325 1.6784325 1.6931154 1.7609030 1.8689552 :EIG00096: 1.9086401 1.9086401 1.9480115 1.9673766 1.9673766 :EIG00101: 1.9685290 1.9909382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421643 2.00000000 :BAN00039: 39 0.378863 0.441320 2.00000000 :BAN00040: 40 0.401029 0.443155 2.00000000 :BAN00041: 41 0.413533 0.460378 2.00000000 :BAN00042: 42 0.442419 0.496372 2.00000000 :BAN00043: 43 0.452416 0.530158 2.00000000 :BAN00044: 44 0.460552 0.547876 1.98184924 :BAN00045: 45 0.496485 0.558930 1.93242017 :BAN00046: 46 0.498388 0.558930 1.90580557 :BAN00047: 47 0.516241 0.658496 0.09572785 :BAN00048: 48 0.519733 0.681896 0.08419716 :BAN00049: 49 0.595484 0.754755 0.00000000 :BAN00050: 50 0.595940 0.754755 0.00000000 :BAN00051: 51 0.744205 0.834979 0.00000000 :BAN00052: 52 0.783074 0.836187 0.00000000 :BAN00053: 53 0.821861 0.841584 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1992 0.0260 2.1175 4.3041 0.0000 1.3109 1.2891 1.1585 2.4408 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1274 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.876688 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824381 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5872 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.909025 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209087 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499138 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3279 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370051 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842597058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241853066 Ry :2S 001: 2S -59.165323789 Ry :2PP001: 2P* -50.867627887 Ry :2P 001: 2P -49.950197050 Ry :3S 001: 3S -5.833940891 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.766 0.000 0.000 -585.766 :1S 002: 1S -860.074123335 Ry :2S 002: 2S -108.206333881 Ry :2PP002: 2P* -96.562915495 Ry :2P 002: 2P -93.875627626 Ry :3S 002: 3S -12.963141305 Ry :3PP002: 3P* -9.052097922 Ry :3P 002: 3P -8.683045985 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545772693 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.152 0.000 0.000 -763.152 :1S 004: 1S -2844.676108755 Ry :2S 004: 2S -451.660276972 Ry :2PP004: 2P* -425.874585196 Ry :2P 004: 2P -395.509232323 Ry :3S 004: 3S -95.665074999 Ry :3PP004: 3P* -84.799118290 Ry :3P 004: 3P -78.880629634 Ry :3DD004: 3D* -59.858800025 Ry :3D 004: 3D -58.592640309 Ry :4S 004: 4S -18.370934375 Ry :4PP004: 4P* -14.374124266 Ry :4P 004: 4P -13.116360759 Ry :4DD004: 4D* -6.567940807 Ry :4D 004: 4D -6.349825400 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841614 0.000000 14883.128244 14888.969858 :RTO002: 2 39.261160 0.000000 34991.571643 35030.832803 :RTO003: 3 15.200782 0.000000 304.050017 319.250799 :RTO004: 4 321.196754 0.000000 350518.814368 350840.011122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213931 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233167 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000845 :DIS : CHARGE DISTANCE ( 0.0007044 for atom 1 spin 1) 0.0002716 :BIG check (qbig,qrms,qtot) 0.235D-03 0.270D-03 0.272D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10932 DISTAN 0.656D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.321D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.158D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 1.7320 Expected 0.3370 Next 0.2088 All 1.8935 :INFO : Bounds 0.297D-01 0.200D+00 0.479D+00 0.297D-01 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 1.732 PRED 0.337 NEXT 0.209 :INFO : DMIXM and Projections 0.297D-01 0.209D+00 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.910D-04 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.972D-03 |PRATT|= 0.309D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471873 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213679 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.230 0.000 0.000 155.230 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.230 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE782:782. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.89103 *10**21 V / m**2 V20 TOT/SRF= 0.77165 -0.03419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44551 0.00000 0.00000 -0.44551 0.00000 0.00000 0.00000 -0.44551 0.00000 0.00000 -0.44551 0.00000 0.00000 0.00000 0.89103 0.00000 0.00000 0.89103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92464 *10**21 V / m**2 V20 TOT/SRF= -1.66679 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96232 0.00000 0.00000 0.96232 0.00000 0.00000 0.00000 0.96232 0.00000 0.00000 0.96232 0.00000 0.00000 0.00000 -1.92464 0.00000 0.00000 -1.92464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07739 *10**21 V / m**2 V20 TOT/SRF= 0.93304 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53869 0.00000 0.00000 -0.53869 0.00000 0.00000 0.00000 -0.53869 0.00000 0.00000 -0.53869 0.00000 0.00000 0.00000 1.07739 0.00000 0.00000 1.07739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.36361 *10**21 V / m**2 V20 TOT/SRF= 2.91297 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68180 0.00000 0.00000 -1.68180 0.00000 0.00000 0.00000 -1.68180 0.00000 0.00000 -1.68180 0.00000 0.00000 0.00000 3.36361 0.00000 0.00000 3.36361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.524 0.000 0.000 741.524 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.436 0.000 0.000 884.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3995176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3995176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3594222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654000E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216457E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216457E-02 :DEN : DENSITY INTEGRALS = -19163.379136 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04884 -0.28828 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450297 -3.3450297 -3.3409253 -3.3409253 -3.3353486 :EIG00006: -3.3344767 -1.9699539 -1.9697118 -1.9691361 -1.9691361 :EIG00011: -1.9690793 -1.9690793 -1.9689680 -1.9689481 -1.9680998 :EIG00016: -1.9680543 -1.7318318 -1.7151594 -0.7947282 -0.6966632 :EIG00021: -0.5456495 -0.5456495 -0.5191097 -0.5105859 -0.5105859 :EIG00026: -0.4260398 -0.2542973 -0.1731168 0.2467112 0.2830274 :EIG00031: 0.2856639 0.3035209 0.3035209 0.3386416 0.3386416 :EIG00036: 0.3439438 0.3946318 0.4135166 0.4135166 0.4140053 :EIG00041: 0.4140053 0.4919335 0.5301343 0.5305472 0.5574257 :EIG00046: 0.5574257 0.5725117 0.6798136 0.7547525 0.7547525 :EIG00051: 0.7580411 0.7830757 0.8341184 0.8355317 0.8364999 :EIG00056: 0.8476297 0.8476297 0.8566782 0.8566782 0.8584552 :EIG00061: 0.8619416 0.8664285 0.8664285 0.8737744 0.8822791 :EIG00066: 0.8822791 0.8997115 0.9359797 0.9628439 0.9929067 :EIG00071: 1.0101880 1.0599749 1.0797004 1.0869681 1.0869681 :EIG00076: 1.1075392 1.1075392 1.1827719 1.2506503 1.2506503 :EIG00081: 1.2673514 1.3575502 1.4378024 1.4616454 1.4616454 :EIG00086: 1.5270775 1.5308471 1.5705582 1.5767672 1.5767672 :EIG00091: 1.6784348 1.6784348 1.6931045 1.7609021 1.8689544 :EIG00096: 1.9086373 1.9086373 1.9480131 1.9673762 1.9673762 :EIG00101: 1.9685274 1.9909365 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370306 0.421632 2.00000000 :BAN00039: 39 0.378852 0.441314 2.00000000 :BAN00040: 40 0.401031 0.443146 2.00000000 :BAN00041: 41 0.413535 0.460362 2.00000000 :BAN00042: 42 0.442408 0.496371 2.00000000 :BAN00043: 43 0.452412 0.530137 2.00000000 :BAN00044: 44 0.460548 0.547876 1.98183463 :BAN00045: 45 0.496468 0.558922 1.93242747 :BAN00046: 46 0.498378 0.558922 1.90578768 :BAN00047: 47 0.516226 0.658491 0.09573876 :BAN00048: 48 0.519723 0.681893 0.08421144 :BAN00049: 49 0.595471 0.754752 0.00000000 :BAN00050: 50 0.595928 0.754752 0.00000000 :BAN00051: 51 0.744203 0.834979 0.00000000 :BAN00052: 52 0.783076 0.836187 0.00000000 :BAN00053: 53 0.821860 0.841584 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1993 0.0260 2.1175 4.3041 0.0000 1.3108 1.2892 1.1585 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3959 6.1274 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.882794 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5872 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.908778 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209065 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499130 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370198 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843065491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241871725 Ry :2S 001: 2S -59.165336923 Ry :2PP001: 2P* -50.867641758 Ry :2P 001: 2P -49.950210853 Ry :3S 001: 3S -5.833951546 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 586.036 0.000 0.000 -586.036 :1S 002: 1S -860.074139687 Ry :2S 002: 2S -108.206348684 Ry :2PP002: 2P* -96.562930586 Ry :2P 002: 2P -93.875642674 Ry :3S 002: 3S -12.963151257 Ry :3PP002: 3P* -9.052107778 Ry :3P 002: 3P -8.683055732 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775511 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.058 0.000 0.000 -763.058 :1S 004: 1S -2844.676119857 Ry :2S 004: 2S -451.660287440 Ry :2PP004: 2P* -425.874595798 Ry :2P 004: 2P -395.509242877 Ry :3S 004: 3S -95.665083999 Ry :3PP004: 3P* -84.799127372 Ry :3P 004: 3P -78.880638612 Ry :3DD004: 3D* -59.858809246 Ry :3D 004: 3D -58.592649496 Ry :4S 004: 4S -18.370939650 Ry :4PP004: 4P* -14.374129326 Ry :4P 004: 4P -13.116365537 Ry :4DD004: 4D* -6.567944977 Ry :4D 004: 4D -6.349829473 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841701 0.000000 14883.129984 14888.971685 :RTO002: 2 39.261238 0.000000 34991.572374 35030.833611 :RTO003: 3 15.200801 0.000000 304.050020 319.250821 :RTO004: 4 321.197022 0.000000 350518.815215 350840.012237 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462709 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236071 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213937 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471873 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213679 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002537 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000289 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0006594 for atom 1 spin 1) 0.0002571 :BIG check (qbig,qrms,qtot) 0.220D-03 0.252D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10934 DISTAN 0.656D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.170D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.9525 Expected 0.2088 Next 0.1227 All 0.9107 :INFO : Bounds 0.326D-01 0.200D+00 0.815D+00 0.326D-01 :DIRM : MEMORY 8/8 RESCALE 4.072 RED 0.953 PRED 0.209 NEXT 0.123 :INFO : DMIXM and Projections 0.326D-01 0.123D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.949D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.279D-02 |PRATT|= 0.307D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470855 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.488 0.000 0.000 155.488 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.378 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.488 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.378000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE783:783. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.87982 *10**21 V / m**2 V20 TOT/SRF= 0.76195 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43991 0.00000 0.00000 -0.43991 0.00000 0.00000 0.00000 -0.43991 0.00000 0.00000 -0.43991 0.00000 0.00000 0.00000 0.87982 0.00000 0.00000 0.87982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93116 *10**21 V / m**2 V20 TOT/SRF= -1.67243 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96558 0.00000 0.00000 0.96558 0.00000 0.00000 0.00000 0.96558 0.00000 0.00000 0.96558 0.00000 0.00000 0.00000 -1.93116 0.00000 0.00000 -1.93116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07879 *10**21 V / m**2 V20 TOT/SRF= 0.93426 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.37443 *10**21 V / m**2 V20 TOT/SRF= 2.92234 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68721 0.00000 0.00000 -1.68721 0.00000 0.00000 0.00000 -1.68721 0.00000 0.00000 -1.68721 0.00000 0.00000 0.00000 3.37443 0.00000 0.00000 3.37443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.076 0.000 0.000 740.076 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.364 0.000 0.000 884.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984304E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216284E-02 :DEN : DENSITY INTEGRALS = -19163.384182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04890 -0.28829 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450670 -3.3450670 -3.3409626 -3.3409626 -3.3353494 :EIG00006: -3.3344775 -1.9699297 -1.9696876 -1.9691082 -1.9691082 :EIG00011: -1.9690513 -1.9690513 -1.9689433 -1.9689234 -1.9680704 :EIG00016: -1.9680250 -1.7318163 -1.7151441 -0.7947159 -0.6966500 :EIG00021: -0.5456339 -0.5456339 -0.5190991 -0.5105703 -0.5105703 :EIG00026: -0.4260288 -0.2542912 -0.1731097 0.2467180 0.2830289 :EIG00031: 0.2856767 0.3035343 0.3035343 0.3386368 0.3386368 :EIG00036: 0.3439354 0.3946009 0.4135279 0.4135279 0.4140023 :EIG00041: 0.4140023 0.4919267 0.5300959 0.5305434 0.5574144 :EIG00046: 0.5574144 0.5724768 0.6798182 0.7547503 0.7547503 :EIG00051: 0.7580532 0.7830900 0.8341398 0.8355204 0.8365087 :EIG00056: 0.8476521 0.8476521 0.8566970 0.8566970 0.8584756 :EIG00061: 0.8619568 0.8664478 0.8664478 0.8737930 0.8823019 :EIG00066: 0.8823019 0.8997249 0.9359966 0.9628563 0.9929186 :EIG00071: 1.0102030 1.0599803 1.0797066 1.0869734 1.0869734 :EIG00076: 1.1075495 1.1075495 1.1827782 1.2506567 1.2506567 :EIG00081: 1.2673596 1.3575560 1.4378084 1.4616543 1.4616543 :EIG00086: 1.5270734 1.5308515 1.5705600 1.5767699 1.5767699 :EIG00091: 1.6784430 1.6784430 1.6931085 1.7609076 1.8689579 :EIG00096: 1.9086416 1.9086416 1.9480253 1.9673836 1.9673836 :EIG00101: 1.9685391 1.9909437 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370303 0.421628 2.00000000 :BAN00039: 39 0.378843 0.441302 2.00000000 :BAN00040: 40 0.401043 0.443134 2.00000000 :BAN00041: 41 0.413547 0.460338 2.00000000 :BAN00042: 42 0.442394 0.496364 2.00000000 :BAN00043: 43 0.452413 0.530098 2.00000000 :BAN00044: 44 0.460552 0.547873 1.98181409 :BAN00045: 45 0.496438 0.558911 1.93243314 :BAN00046: 46 0.498360 0.558911 1.90575810 :BAN00047: 47 0.516202 0.658486 0.09575899 :BAN00048: 48 0.519704 0.681895 0.08422911 :BAN00049: 49 0.595451 0.754750 0.00000000 :BAN00050: 50 0.595908 0.754750 0.00000000 :BAN00051: 51 0.744202 0.834998 0.00000000 :BAN00052: 52 0.783090 0.836208 0.00000000 :BAN00053: 53 0.821878 0.841604 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1995 0.0260 2.1175 4.3041 0.0000 1.3108 1.2894 1.1586 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1276 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.893769 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906818 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208949 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499101 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3279 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.370938 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842636280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241864088 Ry :2S 001: 2S -59.165334774 Ry :2PP001: 2P* -50.867638364 Ry :2P 001: 2P -49.950207579 Ry :3S 001: 3S -5.833976795 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.082 0.000 0.000 -585.082 :1S 002: 1S -860.074085603 Ry :2S 002: 2S -108.206303432 Ry :2PP002: 2P* -96.562883869 Ry :2P 002: 2P -93.875596157 Ry :3S 002: 3S -12.963122649 Ry :3PP002: 3P* -9.052079402 Ry :3P 002: 3P -8.683027678 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545752765 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.965 0.000 0.000 -762.965 :1S 004: 1S -2844.676075535 Ry :2S 004: 2S -451.660246364 Ry :2PP004: 2P* -425.874554099 Ry :2P 004: 2P -395.509201403 Ry :3S 004: 3S -95.665048209 Ry :3PP004: 3P* -84.799091301 Ry :3P 004: 3P -78.880602853 Ry :3DD004: 3D* -59.858772738 Ry :3D 004: 3D -58.592613091 Ry :4S 004: 4S -18.370912101 Ry :4PP004: 4P* -14.374102121 Ry :4P 004: 4P -13.116338817 Ry :4DD004: 4D* -6.567919261 Ry :4D 004: 4D -6.349803923 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841825 0.000000 14883.129047 14888.970872 :RTO002: 2 39.261113 0.000000 34991.571910 35030.833023 :RTO003: 3 15.200789 0.000000 304.050005 319.250794 :RTO004: 4 321.196437 0.000000 350518.813683 350840.010120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464787 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213838 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470855 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000271 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0004331 for atom 1 spin 1) 0.0001822 :BIG check (qbig,qrms,qtot) 0.144D-03 0.171D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10925 DISTAN 0.351D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.185D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.6003 Expected 0.1227 Next 0.1575 All 0.6490 :INFO : Bounds 0.503D-01 0.200D+00 0.635D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.922 RED 0.600 PRED 0.123 NEXT 0.158 :INFO : DMIXM and Projections 0.503D-01 0.158D+00 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.754D-04 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.891D-03 |PRATT|= 0.306D-03 ANGLE= 36.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.994 0.000 0.000 154.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.399 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.399000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE784:784. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.87816 *10**21 V / m**2 V20 TOT/SRF= 0.76051 -0.03414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43908 0.00000 0.00000 -0.43908 0.00000 0.00000 0.00000 -0.43908 0.00000 0.00000 -0.43908 0.00000 0.00000 0.00000 0.87816 0.00000 0.00000 0.87816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93608 *10**21 V / m**2 V20 TOT/SRF= -1.67670 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96804 0.00000 0.00000 0.96804 0.00000 0.00000 0.00000 0.96804 0.00000 0.00000 0.96804 0.00000 0.00000 0.00000 -1.93608 0.00000 0.00000 -1.93608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07894 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89488E-01 :EFG004: EFG = 3.37647 *10**21 V / m**2 V20 TOT/SRF= 2.92411 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 3.37647 0.00000 0.00000 3.37647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.736 0.000 0.000 739.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.310 0.000 0.000 884.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984908E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588356E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588356E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216241E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216241E-02 :DEN : DENSITY INTEGRALS = -19163.385493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04891 -0.28830 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63480 v5,v5c,v5x 0.33441 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450833 -3.3450833 -3.3409790 -3.3409790 -3.3353548 :EIG00006: -3.3344828 -1.9699261 -1.9696840 -1.9691033 -1.9691033 :EIG00011: -1.9690464 -1.9690464 -1.9689394 -1.9689195 -1.9680651 :EIG00016: -1.9680197 -1.7318071 -1.7151348 -0.7947081 -0.6966418 :EIG00021: -0.5456252 -0.5456252 -0.5190920 -0.5105615 -0.5105615 :EIG00026: -0.4260221 -0.2542937 -0.1731116 0.2467212 0.2830258 :EIG00031: 0.2856843 0.3035415 0.3035415 0.3386304 0.3386304 :EIG00036: 0.3439301 0.3945857 0.4135340 0.4135340 0.4139961 :EIG00041: 0.4139961 0.4919189 0.5300786 0.5305375 0.5574058 :EIG00046: 0.5574058 0.5724605 0.6798182 0.7547465 0.7547465 :EIG00051: 0.7580562 0.7830958 0.8341511 0.8355130 0.8365097 :EIG00056: 0.8476638 0.8476638 0.8567074 0.8567074 0.8584866 :EIG00061: 0.8619652 0.8664588 0.8664588 0.8738033 0.8823139 :EIG00066: 0.8823139 0.8997320 0.9360045 0.9628621 0.9929235 :EIG00071: 1.0102107 1.0599792 1.0797095 1.0869741 1.0869741 :EIG00076: 1.1075532 1.1075532 1.1827821 1.2506584 1.2506584 :EIG00081: 1.2673620 1.3575549 1.4378072 1.4616558 1.4616558 :EIG00086: 1.5270681 1.5308560 1.5705564 1.5767674 1.5767674 :EIG00091: 1.6784467 1.6784467 1.6931043 1.7609063 1.8689584 :EIG00096: 1.9086409 1.9086409 1.9480261 1.9673847 1.9673847 :EIG00101: 1.9685406 1.9909459 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370299 0.421622 2.00000000 :BAN00039: 39 0.378835 0.441293 2.00000000 :BAN00040: 40 0.401049 0.443125 2.00000000 :BAN00041: 41 0.413553 0.460325 2.00000000 :BAN00042: 42 0.442384 0.496356 2.00000000 :BAN00043: 43 0.452410 0.530081 2.00000000 :BAN00044: 44 0.460551 0.547868 1.98180846 :BAN00045: 45 0.496424 0.558903 1.93243965 :BAN00046: 46 0.498349 0.558903 1.90575288 :BAN00047: 47 0.516190 0.658481 0.09576557 :BAN00048: 48 0.519693 0.681894 0.08423344 :BAN00049: 49 0.595440 0.754746 0.00000000 :BAN00050: 50 0.595897 0.754746 0.00000000 :BAN00051: 51 0.744199 0.835008 0.00000000 :BAN00052: 52 0.783096 0.836219 0.00000000 :BAN00053: 53 0.821885 0.841615 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1996 0.0260 2.1175 4.3041 0.0000 1.3108 1.2895 1.1586 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3959 6.1277 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.897025 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824268 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906313 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208983 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499084 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.371049 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842657860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241885203 Ry :2S 001: 2S -59.165346606 Ry :2PP001: 2P* -50.867651313 Ry :2P 001: 2P -49.950220426 Ry :3S 001: 3S -5.833989219 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.804 0.000 0.000 -584.804 :1S 002: 1S -860.074073197 Ry :2S 002: 2S -108.206294039 Ry :2PP002: 2P* -96.562873962 Ry :2P 002: 2P -93.875586314 Ry :3S 002: 3S -12.963117833 Ry :3PP002: 3P* -9.052074591 Ry :3P 002: 3P -8.683022933 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545740829 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.935 0.000 0.000 -762.935 :1S 004: 1S -2844.676060427 Ry :2S 004: 2S -451.660231320 Ry :2PP004: 2P* -425.874539062 Ry :2P 004: 2P -395.509186365 Ry :3S 004: 3S -95.665033183 Ry :3PP004: 3P* -84.799076267 Ry :3P 004: 3P -78.880587839 Ry :3DD004: 3D* -59.858757699 Ry :3D 004: 3D -58.592598056 Ry :4S 004: 4S -18.370898460 Ry :4PP004: 4P* -14.374088581 Ry :4P 004: 4P -13.116325404 Ry :4DD004: 4D* -6.567906157 Ry :4D 004: 4D -6.349790867 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841905 0.000000 14883.132263 14888.974168 :RTO002: 2 39.261039 0.000000 34991.572942 35030.833981 :RTO003: 3 15.200777 0.000000 304.049994 319.250771 :RTO004: 4 321.196125 0.000000 350518.813994 350840.010119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156555 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235079 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213738 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001594 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000230 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000552 :DIS : CHARGE DISTANCE ( 0.0003480 for atom 1 spin 1) 0.0001464 :BIG check (qbig,qrms,qtot) 0.116D-03 0.137D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10917 DISTAN 0.283D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.156D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.201D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.8113 Expected 0.1575 Next 0.1750 All 0.8163 :INFO : Bounds 0.616D-01 0.200D+00 0.572D+00 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 3.790 RED 0.811 PRED 0.158 NEXT 0.175 :INFO : DMIXM and Projections 0.616D-01 0.175D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.719D-04 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.816D-03 |PRATT|= 0.306D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440185 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.932 0.000 0.000 154.932 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.375 0.000 0.000 121.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.932 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.375 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.932000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.375000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE785:785. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.87680 *10**21 V / m**2 V20 TOT/SRF= 0.75933 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43840 0.00000 0.00000 -0.43840 0.00000 0.00000 0.00000 -0.43840 0.00000 0.00000 -0.43840 0.00000 0.00000 0.00000 0.87680 0.00000 0.00000 0.87680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93967 *10**21 V / m**2 V20 TOT/SRF= -1.67981 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96984 0.00000 0.00000 0.96984 0.00000 0.00000 0.00000 0.96984 0.00000 0.00000 0.96984 0.00000 0.00000 0.00000 -1.93967 0.00000 0.00000 -1.93967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07891 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07891 0.00000 0.00000 1.07891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89494E-01 :EFG004: EFG = 3.37742 *10**21 V / m**2 V20 TOT/SRF= 2.92493 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68871 0.00000 0.00000 -1.68871 0.00000 0.00000 0.00000 -1.68871 0.00000 0.00000 -1.68871 0.00000 0.00000 0.00000 3.37742 0.00000 0.00000 3.37742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.677 0.000 0.000 739.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.326 0.000 0.000 884.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653650E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653650E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216222E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216222E-02 :DEN : DENSITY INTEGRALS = -19163.385872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450994 -3.3450994 -3.3409951 -3.3409951 -3.3353589 :EIG00006: -3.3344870 -1.9699289 -1.9696868 -1.9691055 -1.9691055 :EIG00011: -1.9690486 -1.9690486 -1.9689420 -1.9689221 -1.9680671 :EIG00016: -1.9680217 -1.7317997 -1.7151274 -0.7947013 -0.6966345 :EIG00021: -0.5456180 -0.5456180 -0.5190862 -0.5105542 -0.5105542 :EIG00026: -0.4260166 -0.2542981 -0.1731149 0.2467232 0.2830215 :EIG00031: 0.2856911 0.3035477 0.3035477 0.3386241 0.3386241 :EIG00036: 0.3439235 0.3945699 0.4135392 0.4135392 0.4139894 :EIG00041: 0.4139894 0.4919128 0.5300609 0.5305329 0.5573973 :EIG00046: 0.5573973 0.5724440 0.6798176 0.7547429 0.7547429 :EIG00051: 0.7580587 0.7831009 0.8341599 0.8355043 0.8365093 :EIG00056: 0.8476727 0.8476727 0.8567156 0.8567156 0.8584953 :EIG00061: 0.8619716 0.8664673 0.8664673 0.8738113 0.8823230 :EIG00066: 0.8823230 0.8997379 0.9360102 0.9628667 0.9929277 :EIG00071: 1.0102171 1.0599773 1.0797120 1.0869736 1.0869736 :EIG00076: 1.1075557 1.1075557 1.1827849 1.2506593 1.2506593 :EIG00081: 1.2673643 1.3575525 1.4378049 1.4616557 1.4616557 :EIG00086: 1.5270624 1.5308596 1.5705528 1.5767642 1.5767642 :EIG00091: 1.6784494 1.6784494 1.6930980 1.7609051 1.8689581 :EIG00096: 1.9086396 1.9086396 1.9480270 1.9673847 1.9673847 :EIG00101: 1.9685409 1.9909466 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370294 0.421614 2.00000000 :BAN00039: 39 0.378826 0.441285 2.00000000 :BAN00040: 40 0.401055 0.443115 2.00000000 :BAN00041: 41 0.413558 0.460312 2.00000000 :BAN00042: 42 0.442374 0.496350 2.00000000 :BAN00043: 43 0.452407 0.530063 2.00000000 :BAN00044: 44 0.460548 0.547864 1.98180060 :BAN00045: 45 0.496409 0.558895 1.93247083 :BAN00046: 46 0.498338 0.558895 1.90571760 :BAN00047: 47 0.516178 0.658476 0.09577176 :BAN00048: 48 0.519682 0.681892 0.08423921 :BAN00049: 49 0.595428 0.754743 0.00000000 :BAN00050: 50 0.595885 0.754743 0.00000000 :BAN00051: 51 0.744196 0.835015 0.00000000 :BAN00052: 52 0.783101 0.836228 0.00000000 :BAN00053: 53 0.821892 0.841624 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3108 1.2895 1.1586 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3959 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.900527 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824248 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905987 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209022 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499069 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371224 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842860931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241899309 Ry :2S 001: 2S -59.165356296 Ry :2PP001: 2P* -50.867661532 Ry :2P 001: 2P -49.950230595 Ry :3S 001: 3S -5.834001041 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.715 0.000 0.000 -584.715 :1S 002: 1S -860.074077539 Ry :2S 002: 2S -108.206298592 Ry :2PP002: 2P* -96.562878527 Ry :2P 002: 2P -93.875590873 Ry :3S 002: 3S -12.963120359 Ry :3PP002: 3P* -9.052077072 Ry :3P 002: 3P -8.683025362 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731035 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.965 0.000 0.000 -762.965 :1S 004: 1S -2844.676051216 Ry :2S 004: 2S -451.660221709 Ry :2PP004: 2P* -425.874529547 Ry :2P 004: 2P -395.509176815 Ry :3S 004: 3S -95.665022798 Ry :3PP004: 3P* -84.799065915 Ry :3P 004: 3P -78.880577462 Ry :3DD004: 3D* -59.858747410 Ry :3D 004: 3D -58.592587755 Ry :4S 004: 4S -18.370888267 Ry :4PP004: 4P* -14.374078443 Ry :4P 004: 4P -13.116315325 Ry :4DD004: 4D* -6.567896253 Ry :4D 004: 4D -6.349780987 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841979 0.000000 14883.134745 14888.976724 :RTO002: 2 39.261024 0.000000 34991.573880 35030.834904 :RTO003: 3 15.200765 0.000000 304.049987 319.250751 :RTO004: 4 321.195888 0.000000 350518.814406 350840.010294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213637 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000204 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000438 :DIS : CHARGE DISTANCE ( 0.0002787 for atom 1 spin 1) 0.0001168 :BIG check (qbig,qrms,qtot) 0.929D-04 0.109D-03 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.236D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.124D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.218D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.8139 Expected 0.1750 Next 0.2106 All 0.7939 :INFO : Bounds 0.776D-01 0.200D+00 0.475D+00 0.776D-01 :DIRM : MEMORY 8/8 RESCALE 3.665 RED 0.814 PRED 0.175 NEXT 0.211 :INFO : DMIXM and Projections 0.776D-01 0.211D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.732D-04 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.305D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.962 0.000 0.000 154.962 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.361 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.962 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.361000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE786:786. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.87596 *10**21 V / m**2 V20 TOT/SRF= 0.75860 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43798 0.00000 0.00000 -0.43798 0.00000 0.00000 0.00000 -0.43798 0.00000 0.00000 -0.43798 0.00000 0.00000 0.00000 0.87596 0.00000 0.00000 0.87596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94109 *10**21 V / m**2 V20 TOT/SRF= -1.68104 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97055 0.00000 0.00000 0.97055 0.00000 0.00000 0.00000 0.97055 0.00000 0.00000 0.97055 0.00000 0.00000 0.00000 -1.94109 0.00000 0.00000 -1.94109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07877 *10**21 V / m**2 V20 TOT/SRF= 0.93424 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07877 0.00000 0.00000 1.07877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.37748 *10**21 V / m**2 V20 TOT/SRF= 2.92499 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68874 0.00000 0.00000 -1.68874 0.00000 0.00000 0.00000 -1.68874 0.00000 0.00000 -1.68874 0.00000 0.00000 0.00000 3.37748 0.00000 0.00000 3.37748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.808 0.000 0.000 739.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.378 0.000 0.000 884.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985600E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653638E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653638E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216219E-02 :DEN : DENSITY INTEGRALS = -19163.385542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04893 -0.28833 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451089 -3.3451089 -3.3410046 -3.3410046 -3.3353609 :EIG00006: -3.3344890 -1.9699343 -1.9696921 -1.9691107 -1.9691107 :EIG00011: -1.9690539 -1.9690539 -1.9689474 -1.9689275 -1.9680723 :EIG00016: -1.9680269 -1.7317963 -1.7151240 -0.7946983 -0.6966314 :EIG00021: -0.5456148 -0.5456148 -0.5190834 -0.5105509 -0.5105509 :EIG00026: -0.4260142 -0.2543018 -0.1731177 0.2467234 0.2830183 :EIG00031: 0.2856941 0.3035503 0.3035503 0.3386204 0.3386204 :EIG00036: 0.3439188 0.3945600 0.4135411 0.4135411 0.4139852 :EIG00041: 0.4139852 0.4919097 0.5300501 0.5305306 0.5573924 :EIG00046: 0.5573924 0.5724340 0.6798168 0.7547408 0.7547408 :EIG00051: 0.7580599 0.7831034 0.8341636 0.8354985 0.8365083 :EIG00056: 0.8476764 0.8476764 0.8567191 0.8567191 0.8584991 :EIG00061: 0.8619741 0.8664709 0.8664709 0.8738147 0.8823268 :EIG00066: 0.8823268 0.8997408 0.9360124 0.9628687 0.9929296 :EIG00071: 1.0102201 1.0599758 1.0797131 1.0869726 1.0869726 :EIG00076: 1.1075565 1.1075565 1.1827858 1.2506592 1.2506592 :EIG00081: 1.2673653 1.3575507 1.4378032 1.4616550 1.4616550 :EIG00086: 1.5270589 1.5308610 1.5705507 1.5767621 1.5767621 :EIG00091: 1.6784503 1.6784503 1.6930933 1.7609045 1.8689573 :EIG00096: 1.9086386 1.9086386 1.9480278 1.9673842 1.9673842 :EIG00101: 1.9685407 1.9909463 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370291 0.421609 2.00000000 :BAN00039: 39 0.378820 0.441280 2.00000000 :BAN00040: 40 0.401057 0.443110 2.00000000 :BAN00041: 41 0.413560 0.460304 2.00000000 :BAN00042: 42 0.442368 0.496347 2.00000000 :BAN00043: 43 0.452404 0.530053 2.00000000 :BAN00044: 44 0.460546 0.547862 1.98179539 :BAN00045: 45 0.496400 0.558890 1.93244865 :BAN00046: 46 0.498332 0.558890 1.90573682 :BAN00047: 47 0.516171 0.658473 0.09577555 :BAN00048: 48 0.519676 0.681891 0.08424359 :BAN00049: 49 0.595421 0.754741 0.00000000 :BAN00050: 50 0.595878 0.754741 0.00000000 :BAN00051: 51 0.744194 0.835018 0.00000000 :BAN00052: 52 0.783103 0.836232 0.00000000 :BAN00053: 53 0.821894 0.841627 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3107 1.2895 1.1587 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902715 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905852 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.209044 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371397 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843096382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241901429 Ry :2S 001: 2S -59.165359881 Ry :2PP001: 2P* -50.867664913 Ry :2P 001: 2P -49.950233994 Ry :3S 001: 3S -5.834007991 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.777 0.000 0.000 -584.777 :1S 002: 1S -860.074089453 Ry :2S 002: 2S -108.206309031 Ry :2PP002: 2P* -96.562889274 Ry :2P 002: 2P -93.875601577 Ry :3S 002: 3S -12.963125911 Ry :3PP002: 3P* -9.052082577 Ry :3P 002: 3P -8.683030773 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545728528 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.019 0.000 0.000 -763.019 :1S 004: 1S -2844.676049798 Ry :2S 004: 2S -451.660219703 Ry :2PP004: 2P* -425.874527669 Ry :2P 004: 2P -395.509174892 Ry :3S 004: 3S -95.665019717 Ry :3PP004: 3P* -84.799062887 Ry :3P 004: 3P -78.880574382 Ry :3DD004: 3D* -59.858744473 Ry :3D 004: 3D -58.592584798 Ry :4S 004: 4S -18.370884408 Ry :4PP004: 4P* -14.374074585 Ry :4P 004: 4P -13.116311452 Ry :4DD004: 4D* -6.567892389 Ry :4D 004: 4D -6.349777121 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842018 0.000000 14883.135476 14888.977494 :RTO002: 2 39.261054 0.000000 34991.574281 35030.835335 :RTO003: 3 15.200763 0.000000 304.049986 319.250749 :RTO004: 4 321.195782 0.000000 350518.814674 350840.010456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000180 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000364 :DIS : CHARGE DISTANCE ( 0.0002459 for atom 1 spin 1) 0.0001022 :BIG check (qbig,qrms,qtot) 0.820D-04 0.961D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10902 DISTAN 0.216D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.109D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.238D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.8971 Expected 0.2106 Next 0.2378 All 0.8817 :INFO : Bounds 0.880D-01 0.200D+00 0.421D+00 0.880D-01 :DIRM : MEMORY 8/8 RESCALE 3.544 RED 0.897 PRED 0.211 NEXT 0.238 :INFO : DMIXM and Projections 0.880D-01 0.238D+00 :DIRP : |BROYD|= 0.465D-04 |PRATT|= 0.734D-04 ANGLE= 136.3 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.305D-03 ANGLE= 137.7 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.031 0.000 0.000 155.031 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.359 0.000 0.000 121.359 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.031 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.359 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.031000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.359000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE787:787. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.87608 *10**21 V / m**2 V20 TOT/SRF= 0.75871 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43804 0.00000 0.00000 -0.43804 0.00000 0.00000 0.00000 -0.43804 0.00000 0.00000 -0.43804 0.00000 0.00000 0.00000 0.87608 0.00000 0.00000 0.87608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94106 *10**21 V / m**2 V20 TOT/SRF= -1.68101 -0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97053 0.00000 0.00000 0.97053 0.00000 0.00000 0.00000 0.97053 0.00000 0.00000 0.97053 0.00000 0.00000 0.00000 -1.94106 0.00000 0.00000 -1.94106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07871 *10**21 V / m**2 V20 TOT/SRF= 0.93419 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.37712 *10**21 V / m**2 V20 TOT/SRF= 2.92467 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68856 0.00000 0.00000 -1.68856 0.00000 0.00000 0.00000 -1.68856 0.00000 0.00000 -1.68856 0.00000 0.00000 0.00000 3.37712 0.00000 0.00000 3.37712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.919 0.000 0.000 739.919 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.384 0.000 0.000 884.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653649E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216224E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216224E-02 :DEN : DENSITY INTEGRALS = -19163.385177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04893 -0.28833 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451084 -3.3451084 -3.3410041 -3.3410041 -3.3353609 :EIG00006: -3.3344890 -1.9699358 -1.9696937 -1.9691124 -1.9691124 :EIG00011: -1.9690555 -1.9690555 -1.9689490 -1.9689291 -1.9680740 :EIG00016: -1.9680286 -1.7317969 -1.7151245 -0.7946991 -0.6966325 :EIG00021: -0.5456152 -0.5456152 -0.5190837 -0.5105514 -0.5105514 :EIG00026: -0.4260148 -0.2543026 -0.1731183 0.2467229 0.2830180 :EIG00031: 0.2856934 0.3035495 0.3035495 0.3386202 0.3386202 :EIG00036: 0.3439185 0.3945599 0.4135402 0.4135402 0.4139848 :EIG00041: 0.4139848 0.4919096 0.5300505 0.5305306 0.5573924 :EIG00046: 0.5573924 0.5724342 0.6798166 0.7547407 0.7547407 :EIG00051: 0.7580595 0.7831027 0.8341626 0.8354983 0.8365077 :EIG00056: 0.8476752 0.8476752 0.8567180 0.8567180 0.8584980 :EIG00061: 0.8619732 0.8664697 0.8664697 0.8738137 0.8823255 :EIG00066: 0.8823255 0.8997407 0.9360113 0.9628683 0.9929288 :EIG00071: 1.0102198 1.0599753 1.0797129 1.0869721 1.0869721 :EIG00076: 1.1075560 1.1075560 1.1827856 1.2506587 1.2506587 :EIG00081: 1.2673648 1.3575503 1.4378030 1.4616546 1.4616546 :EIG00086: 1.5270585 1.5308610 1.5705503 1.5767618 1.5767618 :EIG00091: 1.6784500 1.6784500 1.6930926 1.7609042 1.8689569 :EIG00096: 1.9086383 1.9086383 1.9480276 1.9673840 1.9673840 :EIG00101: 1.9685403 1.9909458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370290 0.421608 2.00000000 :BAN00039: 39 0.378820 0.441280 2.00000000 :BAN00040: 40 0.401056 0.443110 2.00000000 :BAN00041: 41 0.413559 0.460304 2.00000000 :BAN00042: 42 0.442368 0.496346 2.00000000 :BAN00043: 43 0.452404 0.530053 2.00000000 :BAN00044: 44 0.460545 0.547862 1.98179561 :BAN00045: 45 0.496400 0.558890 1.93244885 :BAN00046: 46 0.498332 0.558890 1.90573723 :BAN00047: 47 0.516171 0.658473 0.09577499 :BAN00048: 48 0.519676 0.681891 0.08424333 :BAN00049: 49 0.595421 0.754741 0.00000000 :BAN00050: 50 0.595878 0.754741 0.00000000 :BAN00051: 51 0.744194 0.835017 0.00000000 :BAN00052: 52 0.783103 0.836231 0.00000000 :BAN00053: 53 0.821894 0.841626 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3107 1.2895 1.1587 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3597 0.3959 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.902577 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.905870 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.209044 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499061 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371417 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843152847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241899296 Ry :2S 001: 2S -59.165358763 Ry :2PP001: 2P* -50.867663666 Ry :2P 001: 2P -49.950232758 Ry :3S 001: 3S -5.834007616 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.847 0.000 0.000 -584.847 :1S 002: 1S -860.074092706 Ry :2S 002: 2S -108.206311794 Ry :2PP002: 2P* -96.562892122 Ry :2P 002: 2P -93.875604414 Ry :3S 002: 3S -12.963127654 Ry :3PP002: 3P* -9.052084310 Ry :3P 002: 3P -8.683032486 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731732 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.024 0.000 0.000 -763.024 :1S 004: 1S -2844.676053552 Ry :2S 004: 2S -451.660223141 Ry :2PP004: 2P* -425.874531172 Ry :2P 004: 2P -395.509178371 Ry :3S 004: 3S -95.665022565 Ry :3PP004: 3P* -84.799065766 Ry :3P 004: 3P -78.880577226 Ry :3DD004: 3D* -59.858747402 Ry :3D 004: 3D -58.592587716 Ry :4S 004: 4S -18.370886310 Ry :4PP004: 4P* -14.374076446 Ry :4P 004: 4P -13.116313256 Ry :4DD004: 4D* -6.567894077 Ry :4D 004: 4D -6.349778790 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842019 0.000000 14883.135361 14888.977381 :RTO002: 2 39.261068 0.000000 34991.574273 35030.835341 :RTO003: 3 15.200770 0.000000 304.049989 319.250759 :RTO004: 4 321.195824 0.000000 350518.814793 350840.010616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213628 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000341 :DIS : CHARGE DISTANCE ( 0.0002498 for atom 1 spin 1) 0.0001022 :BIG check (qbig,qrms,qtot) 0.833D-04 0.974D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10901 DISTAN 0.225D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.114D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.178D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0461 Expected 0.2378 Next 0.2526 All 1.0492 :INFO : Bounds 0.839D-01 0.200D+00 0.396D+00 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 3.658 RED 1.046 PRED 0.238 NEXT 0.253 :INFO : DMIXM and Projections 0.839D-01 0.253D+00 :DIRP : |BROYD|= 0.689D-03 |PRATT|= 0.753D-04 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.305D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233786 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213404 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.072 0.000 0.000 155.072 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.360 0.000 0.000 121.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.072 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.072000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.360000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE788:788. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.86350 *10**21 V / m**2 V20 TOT/SRF= 0.74781 -0.03421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43175 0.00000 0.00000 -0.43175 0.00000 0.00000 0.00000 -0.43175 0.00000 0.00000 -0.43175 0.00000 0.00000 0.00000 0.86350 0.00000 0.00000 0.86350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94537 *10**21 V / m**2 V20 TOT/SRF= -1.68474 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97269 0.00000 0.00000 0.97269 0.00000 0.00000 0.00000 0.97269 0.00000 0.00000 0.97269 0.00000 0.00000 0.00000 -1.94537 0.00000 0.00000 -1.94537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07990 *10**21 V / m**2 V20 TOT/SRF= 0.93522 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53995 0.00000 0.00000 -0.53995 0.00000 0.00000 0.00000 -0.53995 0.00000 0.00000 -0.53995 0.00000 0.00000 0.00000 1.07990 0.00000 0.00000 1.07990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89517E-01 :EFG004: EFG = 3.38282 *10**21 V / m**2 V20 TOT/SRF= 2.92961 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69141 0.00000 0.00000 -1.69141 0.00000 0.00000 0.00000 -1.69141 0.00000 0.00000 -1.69141 0.00000 0.00000 0.00000 3.38282 0.00000 0.00000 3.38282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.145 0.000 0.000 740.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.141 0.000 0.000 884.141 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983727E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584405E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584405E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653516E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216181E-02 :DEN : DENSITY INTEGRALS = -19163.385225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04901 -0.28840 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451640 -3.3451640 -3.3410597 -3.3410597 -3.3353612 :EIG00006: -3.3344892 -1.9699365 -1.9696944 -1.9691124 -1.9691124 :EIG00011: -1.9690555 -1.9690555 -1.9689493 -1.9689294 -1.9680737 :EIG00016: -1.9680283 -1.7317798 -1.7151077 -0.7946815 -0.6966135 :EIG00021: -0.5455952 -0.5455952 -0.5190702 -0.5105317 -0.5105317 :EIG00026: -0.4260019 -0.2543179 -0.1731266 0.2467284 0.2830084 :EIG00031: 0.2857133 0.3035677 0.3035677 0.3386034 0.3386034 :EIG00036: 0.3438939 0.3945019 0.4135543 0.4135543 0.4139653 :EIG00041: 0.4139653 0.4918991 0.5299870 0.5305254 0.5573679 :EIG00046: 0.5573679 0.5723747 0.6798168 0.7547340 0.7547340 :EIG00051: 0.7580704 0.7831157 0.8341794 0.8354676 0.8365064 :EIG00056: 0.8476915 0.8476915 0.8567307 0.8567307 0.8585131 :EIG00061: 0.8619816 0.8664817 0.8664817 0.8738263 0.8823412 :EIG00066: 0.8823412 0.8997613 0.9360196 0.9628830 0.9929376 :EIG00071: 1.0102412 1.0599709 1.0797225 1.0869701 1.0869701 :EIG00076: 1.1075625 1.1075625 1.1827961 1.2506620 1.2506620 :EIG00081: 1.2673733 1.3575447 1.4378016 1.4616558 1.4616558 :EIG00086: 1.5270398 1.5308729 1.5705404 1.5767528 1.5767528 :EIG00091: 1.6784607 1.6784607 1.6930718 1.7609056 1.8689567 :EIG00096: 1.9086348 1.9086348 1.9480387 1.9673881 1.9673881 :EIG00101: 1.9685451 1.9909481 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421621 2.00000000 :BAN00039: 39 0.378792 0.441258 2.00000000 :BAN00040: 40 0.401070 0.443082 2.00000000 :BAN00041: 41 0.413574 0.460258 2.00000000 :BAN00042: 42 0.442337 0.496336 2.00000000 :BAN00043: 43 0.452397 0.529990 2.00000000 :BAN00044: 44 0.460540 0.547858 1.98175815 :BAN00045: 45 0.496350 0.558866 1.93247069 :BAN00046: 46 0.498299 0.558866 1.90568981 :BAN00047: 47 0.516129 0.658461 0.09580493 :BAN00048: 48 0.519643 0.681887 0.08427641 :BAN00049: 49 0.595384 0.754734 0.00000000 :BAN00050: 50 0.595841 0.754734 0.00000000 :BAN00051: 51 0.744189 0.835032 0.00000000 :BAN00052: 52 0.783116 0.836247 0.00000000 :BAN00053: 53 0.821906 0.841642 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047800 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1999 0.0260 2.1175 4.3041 0.0000 1.3107 1.2898 1.1588 2.4407 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3959 6.1280 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.919029 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.904174 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.208959 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499026 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372325 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843711057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7533883891 = 26.2136037748 sum_i Sigma_oo(i)*n(i)/2= 82.130995698 *n/2= 82.098537488 :EORB -0.638725192556 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241916949 Ry :2S 001: 2S -59.165374209 Ry :2PP001: 2P* -50.867679016 Ry :2P 001: 2P -49.950248120 Ry :3S 001: 3S -5.834043757 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.845 0.000 0.000 -584.845 :1S 002: 1S -860.074087551 Ry :2S 002: 2S -108.206309539 Ry :2PP002: 2P* -96.562889442 Ry :2P 002: 2P -93.875601787 Ry :3S 002: 3S -12.963127546 Ry :3PP002: 3P* -9.052084189 Ry :3P 002: 3P -8.683032383 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545717900 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.823 0.000 0.000 -762.823 :1S 004: 1S -2844.676044809 Ry :2S 004: 2S -451.660214752 Ry :2PP004: 2P* -425.874522742 Ry :2P 004: 2P -395.509169957 Ry :3S 004: 3S -95.665013977 Ry :3PP004: 3P* -84.799057194 Ry :3P 004: 3P -78.880568618 Ry :3DD004: 3D* -59.858738874 Ry :3D 004: 3D -58.592579178 Ry :4S 004: 4S -18.370875503 Ry :4PP004: 4P* -14.374065464 Ry :4P 004: 4P -13.116302058 Ry :4DD004: 4D* -6.567882403 Ry :4D 004: 4D -6.349767041 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842290 0.000000 14883.137480 14888.979770 :RTO002: 2 39.261127 0.000000 34991.575185 35030.836312 :RTO003: 3 15.200790 0.000000 304.049987 319.250777 :RTO004: 4 321.195893 0.000000 350518.815453 350840.011346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234076 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233786 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213404 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0000685 for atom 1 spin 1) 0.0000327 :BIG check (qbig,qrms,qtot) 0.228D-04 0.275D-04 0.327D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.913D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.169D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.3303 Expected 0.2526 Next 0.6940 All 0.2455 :INFO : Bounds 0.168D+00 0.200D+00 0.144D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.330 PRED 0.253 NEXT 0.694 :INFO : DMIXM and Projections 0.144D+00 0.694D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.512D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.265D-03 |PRATT|= 0.129D-03 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440268 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.300 0.000 0.000 155.300 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.318 0.000 0.000 121.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.300 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.300000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.318000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE789:789. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.86143 *10**21 V / m**2 V20 TOT/SRF= 0.74602 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43072 0.00000 0.00000 -0.43072 0.00000 0.00000 0.00000 -0.43072 0.00000 0.00000 -0.43072 0.00000 0.00000 0.00000 0.86143 0.00000 0.00000 0.86143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94261 *10**21 V / m**2 V20 TOT/SRF= -1.68235 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97131 0.00000 0.00000 0.97131 0.00000 0.00000 0.00000 0.97131 0.00000 0.00000 0.97131 0.00000 0.00000 0.00000 -1.94261 0.00000 0.00000 -1.94261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07999 *10**21 V / m**2 V20 TOT/SRF= 0.93530 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 1.07999 0.00000 0.00000 1.07999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89523E-01 :EFG004: EFG = 3.38342 *10**21 V / m**2 V20 TOT/SRF= 2.93013 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69171 0.00000 0.00000 -1.69171 0.00000 0.00000 0.00000 -1.69171 0.00000 0.00000 -1.69171 0.00000 0.00000 0.00000 3.38342 0.00000 0.00000 3.38342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.607 0.000 0.000 740.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.160 0.000 0.000 884.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584993E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584993E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653595E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653595E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216191E-02 :DEN : DENSITY INTEGRALS = -19163.385700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451603 -3.3451603 -3.3410559 -3.3410559 -3.3353558 :EIG00006: -3.3344839 -1.9699344 -1.9696923 -1.9691115 -1.9691115 :EIG00011: -1.9690546 -1.9690546 -1.9689473 -1.9689274 -1.9680732 :EIG00016: -1.9680278 -1.7317773 -1.7151053 -0.7946777 -0.6966092 :EIG00021: -0.5455917 -0.5455917 -0.5190680 -0.5105283 -0.5105283 :EIG00026: -0.4259999 -0.2543229 -0.1731289 0.2467307 0.2830069 :EIG00031: 0.2857181 0.3035716 0.3035716 0.3386029 0.3386029 :EIG00036: 0.3438923 0.3944993 0.4135579 0.4135579 0.4139628 :EIG00041: 0.4139628 0.4919012 0.5299875 0.5305286 0.5573674 :EIG00046: 0.5573674 0.5723757 0.6798180 0.7547364 0.7547364 :EIG00051: 0.7580735 0.7831177 0.8341807 0.8354661 0.8365047 :EIG00056: 0.8476925 0.8476925 0.8567312 0.8567312 0.8585141 :EIG00061: 0.8619815 0.8664819 0.8664819 0.8738271 0.8823420 :EIG00066: 0.8823420 0.8997659 0.9360194 0.9628860 0.9929381 :EIG00071: 1.0102454 1.0599698 1.0797250 1.0869692 1.0869692 :EIG00076: 1.1075629 1.1075629 1.1827978 1.2506629 1.2506629 :EIG00081: 1.2673748 1.3575440 1.4378019 1.4616556 1.4616556 :EIG00086: 1.5270374 1.5308748 1.5705374 1.5767507 1.5767507 :EIG00091: 1.6784632 1.6784632 1.6930655 1.7609069 1.8689551 :EIG00096: 1.9086330 1.9086330 1.9480421 1.9673891 1.9673891 :EIG00101: 1.9685459 1.9909493 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370275 0.421625 2.00000000 :BAN00039: 39 0.378790 0.441259 2.00000000 :BAN00040: 40 0.401073 0.443081 2.00000000 :BAN00041: 41 0.413577 0.460258 2.00000000 :BAN00042: 42 0.442335 0.496338 2.00000000 :BAN00043: 43 0.452398 0.529990 2.00000000 :BAN00044: 44 0.460540 0.547861 1.98175433 :BAN00045: 45 0.496350 0.558865 1.93247441 :BAN00046: 46 0.498300 0.558865 1.90568628 :BAN00047: 47 0.516129 0.658463 0.09580552 :BAN00048: 48 0.519644 0.681888 0.08427946 :BAN00049: 49 0.595385 0.754736 0.00000000 :BAN00050: 50 0.595842 0.754736 0.00000000 :BAN00051: 51 0.744192 0.835033 0.00000000 :BAN00052: 52 0.783118 0.836248 0.00000000 :BAN00053: 53 0.821908 0.841643 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1587 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.870495 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.912972 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421370 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208952 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499035 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.375865 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842772276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241886237 Ry :2S 001: 2S -59.165351566 Ry :2PP001: 2P* -50.867655096 Ry :2P 001: 2P -49.950224320 Ry :3S 001: 3S -5.834038513 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.127 0.000 0.000 -585.127 :1S 002: 1S -860.074083591 Ry :2S 002: 2S -108.206306102 Ry :2PP002: 2P* -96.562885905 Ry :2P 002: 2P -93.875598266 Ry :3S 002: 3S -12.963125987 Ry :3PP002: 3P* -9.052082669 Ry :3P 002: 3P -8.683030909 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545717134 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.828 0.000 0.000 -762.828 :1S 004: 1S -2844.676050340 Ry :2S 004: 2S -451.660219689 Ry :2PP004: 2P* -425.874527793 Ry :2P 004: 2P -395.509174967 Ry :3S 004: 3S -95.665017877 Ry :3PP004: 3P* -84.799061150 Ry :3P 004: 3P -78.880572506 Ry :3DD004: 3D* -59.858742921 Ry :3D 004: 3D -58.592583204 Ry :4S 004: 4S -18.370877251 Ry :4PP004: 4P* -14.374067102 Ry :4P 004: 4P -13.116303549 Ry :4DD004: 4D* -6.567883572 Ry :4D 004: 4D -6.349768158 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842609 0.000000 14883.135296 14888.977905 :RTO002: 2 39.262008 0.000000 34991.574509 35030.836517 :RTO003: 3 15.200800 0.000000 304.049995 319.250795 :RTO004: 4 321.195939 0.000000 350518.815518 350840.011457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235300 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0002872 for atom 1 spin 1) 0.0001173 :BIG check (qbig,qrms,qtot) 0.957D-04 0.113D-03 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10897 DISTAN 0.259D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.153D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.243D+01 :INFO : Block 5 0.178D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 4.5370 Expected 0.6940 Next 0.1537 All 5.3835 :INFO : Bounds 0.721D-01 0.200D+00 0.651D+00 0.721D-01 :DIRM : MEMORY 8/8 RESCALE 3.670 RED 4.537 PRED 0.694 NEXT 0.154 :INFO : DMIXM and Projections 0.721D-01 0.154D+00 :DIRP : |BROYD|= 0.631D-04 |PRATT|= 0.744D-04 ANGLE= 123.8 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.347D-03 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236828 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.480 0.000 0.000 155.480 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.332 0.000 0.000 121.332 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.480 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.332 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.480000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.332000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE790:790. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.86292 *10**21 V / m**2 V20 TOT/SRF= 0.74731 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43146 0.00000 0.00000 -0.43146 0.00000 0.00000 0.00000 -0.43146 0.00000 0.00000 -0.43146 0.00000 0.00000 0.00000 0.86292 0.00000 0.00000 0.86292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94250 *10**21 V / m**2 V20 TOT/SRF= -1.68225 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97125 0.00000 0.00000 0.97125 0.00000 0.00000 0.00000 0.97125 0.00000 0.00000 0.97125 0.00000 0.00000 0.00000 -1.94250 0.00000 0.00000 -1.94250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.08005 *10**21 V / m**2 V20 TOT/SRF= 0.93535 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08005 0.00000 0.00000 1.08005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38274 *10**21 V / m**2 V20 TOT/SRF= 2.92954 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69137 0.00000 0.00000 -1.69137 0.00000 0.00000 0.00000 -1.69137 0.00000 0.00000 -1.69137 0.00000 0.00000 0.00000 3.38274 0.00000 0.00000 3.38274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.385 0.000 0.000 740.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.098 0.000 0.000 884.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983444E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983444E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653569E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653569E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :DEN : DENSITY INTEGRALS = -19163.385105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04901 -0.28840 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451609 -3.3451609 -3.3410566 -3.3410566 -3.3353604 :EIG00006: -3.3344884 -1.9699350 -1.9696928 -1.9691118 -1.9691118 :EIG00011: -1.9690549 -1.9690549 -1.9689478 -1.9689280 -1.9680733 :EIG00016: -1.9680279 -1.7317809 -1.7151089 -0.7946812 -0.6966128 :EIG00021: -0.5455955 -0.5455955 -0.5190709 -0.5105321 -0.5105321 :EIG00026: -0.4260024 -0.2543192 -0.1731269 0.2467290 0.2830084 :EIG00031: 0.2857142 0.3035684 0.3035684 0.3386038 0.3386038 :EIG00036: 0.3438942 0.3945031 0.4135550 0.4135550 0.4139651 :EIG00041: 0.4139651 0.4919002 0.5299895 0.5305269 0.5573683 :EIG00046: 0.5573683 0.5723771 0.6798174 0.7547351 0.7547351 :EIG00051: 0.7580709 0.7831152 0.8341773 0.8354681 0.8365056 :EIG00056: 0.8476892 0.8476892 0.8567282 0.8567282 0.8585107 :EIG00061: 0.8619793 0.8664789 0.8664789 0.8738240 0.8823386 :EIG00066: 0.8823386 0.8997619 0.9360175 0.9628833 0.9929367 :EIG00071: 1.0102416 1.0599707 1.0797231 1.0869699 1.0869699 :EIG00076: 1.1075620 1.1075620 1.1827963 1.2506623 1.2506623 :EIG00081: 1.2673736 1.3575449 1.4378023 1.4616557 1.4616557 :EIG00086: 1.5270397 1.5308730 1.5705400 1.5767524 1.5767524 :EIG00091: 1.6784613 1.6784613 1.6930703 1.7609066 1.8689562 :EIG00096: 1.9086342 1.9086342 1.9480401 1.9673886 1.9673886 :EIG00101: 1.9685454 1.9909484 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370276 0.421622 2.00000000 :BAN00039: 39 0.378792 0.441259 2.00000000 :BAN00040: 40 0.401071 0.443083 2.00000000 :BAN00041: 41 0.413574 0.460260 2.00000000 :BAN00042: 42 0.442337 0.496337 2.00000000 :BAN00043: 43 0.452398 0.529992 2.00000000 :BAN00044: 44 0.460540 0.547860 1.98175785 :BAN00045: 45 0.496351 0.558866 1.93247240 :BAN00046: 46 0.498301 0.558866 1.90569042 :BAN00047: 47 0.516131 0.658462 0.09580376 :BAN00048: 48 0.519645 0.681887 0.08427557 :BAN00049: 49 0.595386 0.754735 0.00000000 :BAN00050: 50 0.595842 0.754735 0.00000000 :BAN00051: 51 0.744190 0.835030 0.00000000 :BAN00052: 52 0.783115 0.836245 0.00000000 :BAN00053: 53 0.821905 0.841639 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1587 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.869314 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.912946 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421370 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208953 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499038 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.375562 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842864698 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241906020 Ry :2S 001: 2S -59.165367318 Ry :2PP001: 2P* -50.867671547 Ry :2P 001: 2P -49.950240705 Ry :3S 001: 3S -5.834041168 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.007 0.000 0.000 -585.007 :1S 002: 1S -860.074084558 Ry :2S 002: 2S -108.206306741 Ry :2PP002: 2P* -96.562886584 Ry :2P 002: 2P -93.875598939 Ry :3S 002: 3S -12.963126453 Ry :3PP002: 3P* -9.052083126 Ry :3P 002: 3P -8.683031361 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545719030 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.777 0.000 0.000 -762.777 :1S 004: 1S -2844.676049479 Ry :2S 004: 2S -451.660219549 Ry :2PP004: 2P* -425.874527503 Ry :2P 004: 2P -395.509174731 Ry :3S 004: 3S -95.665019000 Ry :3PP004: 3P* -84.799062209 Ry :3P 004: 3P -78.880573632 Ry :3DD004: 3D* -59.858743874 Ry :3D 004: 3D -58.592584180 Ry :4S 004: 4S -18.370879750 Ry :4PP004: 4P* -14.374069638 Ry :4P 004: 4P -13.116306146 Ry :4DD004: 4D* -6.567886272 Ry :4D 004: 4D -6.349770877 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842551 0.000000 14883.135780 14888.978330 :RTO002: 2 39.262012 0.000000 34991.574579 35030.836591 :RTO003: 3 15.200797 0.000000 304.049992 319.250789 :RTO004: 4 321.195950 0.000000 350518.815322 350840.011272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213701 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236828 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213380 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003364 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000250 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0003364 for atom 1 spin 1) 0.0001327 :BIG check (qbig,qrms,qtot) 0.112D-03 0.130D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10902 DISTAN 0.274D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.165D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.238D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 1.0700 Expected 0.1537 Next 0.0852 All 1.0803 :INFO : Bounds 0.667D-01 0.200D+00 0.117D+01 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 3.707 RED 1.070 PRED 0.154 NEXT 0.085 :INFO : DMIXM and Projections 0.667D-01 0.852D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.737D-04 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.456D-03 |PRATT|= 0.348D-03 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233882 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.378 0.000 0.000 155.378 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.321 0.000 0.000 121.321 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.378 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.321 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.378000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.321000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE791:791. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.86020 *10**21 V / m**2 V20 TOT/SRF= 0.74495 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43010 0.00000 0.00000 -0.43010 0.00000 0.00000 0.00000 -0.43010 0.00000 0.00000 -0.43010 0.00000 0.00000 0.00000 0.86020 0.00000 0.00000 0.86020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94380 *10**21 V / m**2 V20 TOT/SRF= -1.68338 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97190 0.00000 0.00000 0.97190 0.00000 0.00000 0.00000 0.97190 0.00000 0.00000 0.97190 0.00000 0.00000 0.00000 -1.94380 0.00000 0.00000 -1.94380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07984 *10**21 V / m**2 V20 TOT/SRF= 0.93517 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 1.07984 0.00000 0.00000 1.07984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38398 *10**21 V / m**2 V20 TOT/SRF= 2.93061 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69199 0.00000 0.00000 -1.69199 0.00000 0.00000 0.00000 -1.69199 0.00000 0.00000 -1.69199 0.00000 0.00000 0.00000 3.38398 0.00000 0.00000 3.38398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.675 0.000 0.000 740.675 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.255 0.000 0.000 884.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982634E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982634E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653598E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653598E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216179E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216179E-02 :DEN : DENSITY INTEGRALS = -19163.385973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28842 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451638 -3.3451638 -3.3410594 -3.3410594 -3.3353530 :EIG00006: -3.3344811 -1.9699353 -1.9696932 -1.9691124 -1.9691124 :EIG00011: -1.9690555 -1.9690555 -1.9689481 -1.9689282 -1.9680740 :EIG00016: -1.9680286 -1.7317746 -1.7151026 -0.7946758 -0.6966074 :EIG00021: -0.5455892 -0.5455892 -0.5190660 -0.5105257 -0.5105257 :EIG00026: -0.4259983 -0.2543250 -0.1731300 0.2467311 0.2830054 :EIG00031: 0.2857202 0.3035732 0.3035732 0.3386018 0.3386018 :EIG00036: 0.3438898 0.3944940 0.4135592 0.4135592 0.4139611 :EIG00041: 0.4139611 0.4919015 0.5299824 0.5305291 0.5573660 :EIG00046: 0.5573660 0.5723712 0.6798180 0.7547367 0.7547367 :EIG00051: 0.7580752 0.7831199 0.8341836 0.8354632 0.8365043 :EIG00056: 0.8476956 0.8476956 0.8567342 0.8567342 0.8585174 :EIG00061: 0.8619839 0.8664850 0.8664850 0.8738300 0.8823452 :EIG00066: 0.8823452 0.8997682 0.9360215 0.9628875 0.9929398 :EIG00071: 1.0102477 1.0599691 1.0797259 1.0869685 1.0869685 :EIG00076: 1.1075635 1.1075635 1.1827985 1.2506631 1.2506631 :EIG00081: 1.2673757 1.3575429 1.4378011 1.4616552 1.4616552 :EIG00086: 1.5270356 1.5308757 1.5705360 1.5767495 1.5767495 :EIG00091: 1.6784640 1.6784640 1.6930624 1.7609068 1.8689544 :EIG00096: 1.9086325 1.9086325 1.9480430 1.9673890 1.9673890 :EIG00101: 1.9685460 1.9909492 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370273 0.421627 2.00000000 :BAN00039: 39 0.378787 0.441257 2.00000000 :BAN00040: 40 0.401075 0.443079 2.00000000 :BAN00041: 41 0.413579 0.460254 2.00000000 :BAN00042: 42 0.442333 0.496338 2.00000000 :BAN00043: 43 0.452398 0.529985 2.00000000 :BAN00044: 44 0.460539 0.547862 1.98175046 :BAN00045: 45 0.496346 0.558864 1.93247559 :BAN00046: 46 0.498298 0.558864 1.90568083 :BAN00047: 47 0.516126 0.658462 0.09580870 :BAN00048: 48 0.519642 0.681887 0.08428442 :BAN00049: 49 0.595383 0.754737 0.00000000 :BAN00050: 50 0.595840 0.754737 0.00000000 :BAN00051: 51 0.744193 0.835036 0.00000000 :BAN00052: 52 0.783120 0.836251 0.00000000 :BAN00053: 53 0.821910 0.841646 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.872409 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.912957 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421369 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208963 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376083 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842796456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241878410 Ry :2S 001: 2S -59.165345718 Ry :2PP001: 2P* -50.867648912 Ry :2P 001: 2P -49.950218167 Ry :3S 001: 3S -5.834039588 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.152 0.000 0.000 -585.152 :1S 002: 1S -860.074087329 Ry :2S 002: 2S -108.206309376 Ry :2PP002: 2P* -96.562889301 Ry :2P 002: 2P -93.875601645 Ry :3S 002: 3S -12.963126912 Ry :3PP002: 3P* -9.052083579 Ry :3P 002: 3P -8.683031775 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715720 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.912 0.000 0.000 -762.912 :1S 004: 1S -2844.676049293 Ry :2S 004: 2S -451.660218015 Ry :2PP004: 2P* -425.874526252 Ry :2P 004: 2P -395.509173379 Ry :3S 004: 3S -95.665015116 Ry :3PP004: 3P* -84.799058443 Ry :3P 004: 3P -78.880569749 Ry :3DD004: 3D* -59.858740302 Ry :3D 004: 3D -58.592580567 Ry :4S 004: 4S -18.370873815 Ry :4PP004: 4P* -14.374063675 Ry :4P 004: 4P -13.116300120 Ry :4DD004: 4D* -6.567880174 Ry :4D 004: 4D -6.349764762 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842645 0.000000 14883.135531 14888.978176 :RTO002: 2 39.261996 0.000000 34991.574701 35030.836697 :RTO003: 3 15.200799 0.000000 304.049995 319.250794 :RTO004: 4 321.195840 0.000000 350518.815699 350840.011539 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213686 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233882 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000177 :DIS : CHARGE DISTANCE ( 0.0002675 for atom 1 spin 1) 0.0001076 :BIG check (qbig,qrms,qtot) 0.892D-04 0.105D-03 0.108D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.243D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.143D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 0.8773 Expected 0.0852 Next 0.0980 All 0.8670 :INFO : Bounds 0.769D-01 0.200D+00 0.102D+01 0.769D-01 :DIRM : MEMORY 8/8 RESCALE 3.764 RED 0.877 PRED 0.085 NEXT 0.098 :INFO : DMIXM and Projections 0.769D-01 0.980D-01 :DIRP : |BROYD|= 0.869D-05 |PRATT|= 0.767D-04 ANGLE= 103.8 DEGREES :DIRB : |BROYD|= 0.177D-04 |PRATT|= 0.348D-03 ANGLE= 135.6 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.523 0.000 0.000 155.523 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.343 0.000 0.000 121.343 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.523 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.343 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.343000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE792:792. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.86026 *10**21 V / m**2 V20 TOT/SRF= 0.74500 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43013 0.00000 0.00000 -0.43013 0.00000 0.00000 0.00000 -0.43013 0.00000 0.00000 -0.43013 0.00000 0.00000 0.00000 0.86026 0.00000 0.00000 0.86026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94364 *10**21 V / m**2 V20 TOT/SRF= -1.68324 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97182 0.00000 0.00000 0.97182 0.00000 0.00000 0.00000 0.97182 0.00000 0.00000 0.97182 0.00000 0.00000 0.00000 -1.94364 0.00000 0.00000 -1.94364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07985 *10**21 V / m**2 V20 TOT/SRF= 0.93518 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53993 0.00000 0.00000 -0.53993 0.00000 0.00000 0.00000 -0.53993 0.00000 0.00000 -0.53993 0.00000 0.00000 0.00000 1.07985 0.00000 0.00000 1.07985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38398 *10**21 V / m**2 V20 TOT/SRF= 2.93062 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69199 0.00000 0.00000 -1.69199 0.00000 0.00000 0.00000 -1.69199 0.00000 0.00000 -1.69199 0.00000 0.00000 0.00000 3.38398 0.00000 0.00000 3.38398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.677 0.000 0.000 740.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.253 0.000 0.000 884.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653601E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653601E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :DEN : DENSITY INTEGRALS = -19163.385990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28842 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451637 -3.3451637 -3.3410593 -3.3410593 -3.3353535 :EIG00006: -3.3344815 -1.9699352 -1.9696930 -1.9691123 -1.9691123 :EIG00011: -1.9690554 -1.9690554 -1.9689480 -1.9689281 -1.9680739 :EIG00016: -1.9680285 -1.7317746 -1.7151026 -0.7946757 -0.6966073 :EIG00021: -0.5455892 -0.5455892 -0.5190660 -0.5105257 -0.5105257 :EIG00026: -0.4259982 -0.2543250 -0.1731299 0.2467312 0.2830054 :EIG00031: 0.2857203 0.3035732 0.3035732 0.3386017 0.3386017 :EIG00036: 0.3438898 0.3944941 0.4135593 0.4135593 0.4139611 :EIG00041: 0.4139611 0.4919013 0.5299825 0.5305290 0.5573659 :EIG00046: 0.5573659 0.5723713 0.6798180 0.7547367 0.7547367 :EIG00051: 0.7580752 0.7831200 0.8341836 0.8354633 0.8365043 :EIG00056: 0.8476956 0.8476956 0.8567342 0.8567342 0.8585174 :EIG00061: 0.8619839 0.8664850 0.8664850 0.8738300 0.8823452 :EIG00066: 0.8823452 0.8997682 0.9360215 0.9628875 0.9929398 :EIG00071: 1.0102477 1.0599691 1.0797260 1.0869685 1.0869685 :EIG00076: 1.1075635 1.1075635 1.1827984 1.2506632 1.2506632 :EIG00081: 1.2673758 1.3575430 1.4378011 1.4616553 1.4616553 :EIG00086: 1.5270356 1.5308756 1.5705361 1.5767495 1.5767495 :EIG00091: 1.6784640 1.6784640 1.6930625 1.7609069 1.8689544 :EIG00096: 1.9086325 1.9086325 1.9480431 1.9673890 1.9673890 :EIG00101: 1.9685460 1.9909493 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421627 2.00000000 :BAN00039: 39 0.378787 0.441257 2.00000000 :BAN00040: 40 0.401075 0.443079 2.00000000 :BAN00041: 41 0.413579 0.460254 2.00000000 :BAN00042: 42 0.442333 0.496338 2.00000000 :BAN00043: 43 0.452398 0.529985 2.00000000 :BAN00044: 44 0.460539 0.547862 1.98175067 :BAN00045: 45 0.496346 0.558863 1.93247575 :BAN00046: 46 0.498298 0.558863 1.90568122 :BAN00047: 47 0.516126 0.658462 0.09580842 :BAN00048: 48 0.519642 0.681887 0.08428394 :BAN00049: 49 0.595383 0.754737 0.00000000 :BAN00050: 50 0.595840 0.754737 0.00000000 :BAN00051: 51 0.744193 0.835036 0.00000000 :BAN00052: 52 0.783120 0.836251 0.00000000 :BAN00053: 53 0.821910 0.841646 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1587 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.872236 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.912954 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208963 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376084 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842794116 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241878286 Ry :2S 001: 2S -59.165345816 Ry :2PP001: 2P* -50.867648982 Ry :2P 001: 2P -49.950218239 Ry :3S 001: 3S -5.834039697 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.155 0.000 0.000 -585.155 :1S 002: 1S -860.074086989 Ry :2S 002: 2S -108.206309067 Ry :2PP002: 2P* -96.562888985 Ry :2P 002: 2P -93.875601331 Ry :3S 002: 3S -12.963126760 Ry :3PP002: 3P* -9.052083430 Ry :3P 002: 3P -8.683031630 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715550 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.909 0.000 0.000 -762.909 :1S 004: 1S -2844.676049116 Ry :2S 004: 2S -451.660217870 Ry :2PP004: 2P* -425.874526100 Ry :2P 004: 2P -395.509173229 Ry :3S 004: 3S -95.665015035 Ry :3PP004: 3P* -84.799058358 Ry :3P 004: 3P -78.880569667 Ry :3DD004: 3D* -59.858740212 Ry :3D 004: 3D -58.592580478 Ry :4S 004: 4S -18.370873797 Ry :4PP004: 4P* -14.374063658 Ry :4P 004: 4P -13.116300106 Ry :4DD004: 4D* -6.567880163 Ry :4D 004: 4D -6.349764752 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842645 0.000000 14883.135436 14888.978081 :RTO002: 2 39.261997 0.000000 34991.574664 35030.836661 :RTO003: 3 15.200799 0.000000 304.049996 319.250794 :RTO004: 4 321.195842 0.000000 350518.815676 350840.011518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468881 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0002687 for atom 1 spin 1) 0.0001079 :BIG check (qbig,qrms,qtot) 0.896D-04 0.105D-03 0.108D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.244D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.144D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0037 Expected 0.0980 Next 0.0811 All 1.0048 :INFO : Bounds 0.766D-01 0.200D+00 0.123D+01 0.766D-01 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 1.004 PRED 0.098 NEXT 0.081 :INFO : DMIXM and Projections 0.766D-01 0.811D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.768D-04 ANGLE= 105.7 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.348D-03 ANGLE= 132.1 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233868 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.522 0.000 0.000 155.522 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.344 0.000 0.000 121.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.522 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.344000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE793:793. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.86166 *10**21 V / m**2 V20 TOT/SRF= 0.74622 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43083 0.00000 0.00000 -0.43083 0.00000 0.00000 0.00000 -0.43083 0.00000 0.00000 -0.43083 0.00000 0.00000 0.00000 0.86166 0.00000 0.00000 0.86166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94155 *10**21 V / m**2 V20 TOT/SRF= -1.68143 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97078 0.00000 0.00000 0.97078 0.00000 0.00000 0.00000 0.97078 0.00000 0.00000 0.97078 0.00000 0.00000 0.00000 -1.94155 0.00000 0.00000 -1.94155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07983 *10**21 V / m**2 V20 TOT/SRF= 0.93516 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 1.07983 0.00000 0.00000 1.07983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38427 *10**21 V / m**2 V20 TOT/SRF= 2.93086 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69213 0.00000 0.00000 -1.69213 0.00000 0.00000 0.00000 -1.69213 0.00000 0.00000 -1.69213 0.00000 0.00000 0.00000 3.38427 0.00000 0.00000 3.38427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.629 0.000 0.000 740.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.295 0.000 0.000 884.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653641E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653641E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216174E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216174E-02 :DEN : DENSITY INTEGRALS = -19163.386801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451587 -3.3451587 -3.3410544 -3.3410544 -3.3353598 :EIG00006: -3.3344878 -1.9699311 -1.9696890 -1.9691085 -1.9691085 :EIG00011: -1.9690516 -1.9690516 -1.9689439 -1.9689241 -1.9680703 :EIG00016: -1.9680249 -1.7317739 -1.7151019 -0.7946752 -0.6966067 :EIG00021: -0.5455889 -0.5455889 -0.5190655 -0.5105253 -0.5105253 :EIG00026: -0.4259977 -0.2543234 -0.1731287 0.2467322 0.2830055 :EIG00031: 0.2857207 0.3035737 0.3035737 0.3386017 0.3386017 :EIG00036: 0.3438926 0.3944995 0.4135597 0.4135597 0.4139618 :EIG00041: 0.4139618 0.4918984 0.5299886 0.5305267 0.5573656 :EIG00046: 0.5573656 0.5723773 0.6798187 0.7547363 0.7547363 :EIG00051: 0.7580753 0.7831207 0.8341851 0.8354666 0.8365050 :EIG00056: 0.8476972 0.8476972 0.8567359 0.8567359 0.8585190 :EIG00061: 0.8619854 0.8664869 0.8664869 0.8738317 0.8823469 :EIG00066: 0.8823469 0.8997682 0.9360228 0.9628879 0.9929403 :EIG00071: 1.0102476 1.0599695 1.0797259 1.0869696 1.0869696 :EIG00076: 1.1075642 1.1075642 1.1827977 1.2506639 1.2506639 :EIG00081: 1.2673756 1.3575446 1.4378017 1.4616561 1.4616561 :EIG00086: 1.5270373 1.5308748 1.5705367 1.5767502 1.5767502 :EIG00091: 1.6784641 1.6784641 1.6930640 1.7609076 1.8689540 :EIG00096: 1.9086328 1.9086328 1.9480435 1.9673893 1.9673893 :EIG00101: 1.9685469 1.9909506 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370275 0.421628 2.00000000 :BAN00039: 39 0.378789 0.441257 2.00000000 :BAN00040: 40 0.401076 0.443079 2.00000000 :BAN00041: 41 0.413579 0.460257 2.00000000 :BAN00042: 42 0.442333 0.496335 2.00000000 :BAN00043: 43 0.452399 0.529991 2.00000000 :BAN00044: 44 0.460539 0.547860 1.98175613 :BAN00045: 45 0.496350 0.558863 1.93247682 :BAN00046: 46 0.498299 0.558863 1.90569008 :BAN00047: 47 0.516130 0.658463 0.09580228 :BAN00048: 48 0.519643 0.681888 0.08427468 :BAN00049: 49 0.595385 0.754736 0.00000000 :BAN00050: 50 0.595842 0.754736 0.00000000 :BAN00051: 51 0.744192 0.835037 0.00000000 :BAN00052: 52 0.783121 0.836253 0.00000000 :BAN00053: 53 0.821911 0.841647 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1586 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.868672 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.913017 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208964 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499029 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376151 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842656519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241870453 Ry :2S 001: 2S -59.165341916 Ry :2PP001: 2P* -50.867644542 Ry :2P 001: 2P -49.950213849 Ry :3S 001: 3S -5.834038580 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.149 0.000 0.000 -585.149 :1S 002: 1S -860.074079396 Ry :2S 002: 2S -108.206302238 Ry :2PP002: 2P* -96.562882005 Ry :2P 002: 2P -93.875594373 Ry :3S 002: 3S -12.963122657 Ry :3PP002: 3P* -9.052079375 Ry :3P 002: 3P -8.683027637 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545713077 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.938 0.000 0.000 -762.938 :1S 004: 1S -2844.676044081 Ry :2S 004: 2S -451.660213048 Ry :2PP004: 2P* -425.874521228 Ry :2P 004: 2P -395.509168376 Ry :3S 004: 3S -95.665010775 Ry :3PP004: 3P* -84.799054068 Ry :3P 004: 3P -78.880565415 Ry :3DD004: 3D* -59.858735868 Ry :3D 004: 3D -58.592576147 Ry :4S 004: 4S -18.370870783 Ry :4PP004: 4P* -14.374060712 Ry :4P 004: 4P -13.116297251 Ry :4DD004: 4D* -6.567877495 Ry :4D 004: 4D -6.349762114 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842638 0.000000 14883.134062 14888.976700 :RTO002: 2 39.261974 0.000000 34991.574135 35030.836108 :RTO003: 3 15.200792 0.000000 304.049996 319.250788 :RTO004: 4 321.195748 0.000000 350518.815330 350840.011078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213662 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233868 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001283 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000191 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0002765 for atom 1 spin 1) 0.0001104 :BIG check (qbig,qrms,qtot) 0.922D-04 0.108D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.256D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.152D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 1.0561 Expected 0.0811 Next 0.0833 All 1.0605 :INFO : Bounds 0.722D-01 0.200D+00 0.120D+01 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 1.056 PRED 0.081 NEXT 0.083 :INFO : DMIXM and Projections 0.722D-01 0.833D-01 :DIRP : |BROYD|= 0.612D-04 |PRATT|= 0.764D-04 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.887D-04 |PRATT|= 0.348D-03 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213423 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.480 0.000 0.000 155.480 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.357 0.000 0.000 121.357 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.480 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.357 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.480000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.357000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE794:794. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.86223 *10**21 V / m**2 V20 TOT/SRF= 0.74671 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43112 0.00000 0.00000 -0.43112 0.00000 0.00000 0.00000 -0.43112 0.00000 0.00000 -0.43112 0.00000 0.00000 0.00000 0.86223 0.00000 0.00000 0.86223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94254 *10**21 V / m**2 V20 TOT/SRF= -1.68229 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97127 0.00000 0.00000 0.97127 0.00000 0.00000 0.00000 0.97127 0.00000 0.00000 0.97127 0.00000 0.00000 0.00000 -1.94254 0.00000 0.00000 -1.94254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07982 *10**21 V / m**2 V20 TOT/SRF= 0.93515 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53991 0.00000 0.00000 -0.53991 0.00000 0.00000 0.00000 -0.53991 0.00000 0.00000 -0.53991 0.00000 0.00000 0.00000 1.07982 0.00000 0.00000 1.07982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38422 *10**21 V / m**2 V20 TOT/SRF= 2.93082 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69211 0.00000 0.00000 -1.69211 0.00000 0.00000 0.00000 -1.69211 0.00000 0.00000 -1.69211 0.00000 0.00000 0.00000 3.38422 0.00000 0.00000 3.38422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.536 0.000 0.000 740.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.283 0.000 0.000 884.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653616E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216169E-02 :DEN : DENSITY INTEGRALS = -19163.386830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451588 -3.3451588 -3.3410544 -3.3410544 -3.3353610 :EIG00006: -3.3344891 -1.9699315 -1.9696893 -1.9691086 -1.9691086 :EIG00011: -1.9690517 -1.9690517 -1.9689443 -1.9689244 -1.9680703 :EIG00016: -1.9680249 -1.7317736 -1.7151015 -0.7946754 -0.6966071 :EIG00021: -0.5455887 -0.5455887 -0.5190653 -0.5105251 -0.5105251 :EIG00026: -0.4259975 -0.2543228 -0.1731287 0.2467321 0.2830057 :EIG00031: 0.2857202 0.3035734 0.3035734 0.3386014 0.3386014 :EIG00036: 0.3438931 0.3945003 0.4135594 0.4135594 0.4139617 :EIG00041: 0.4139617 0.4918974 0.5299891 0.5305257 0.5573654 :EIG00046: 0.5573654 0.5723777 0.6798185 0.7547357 0.7547357 :EIG00051: 0.7580749 0.7831206 0.8341857 0.8354670 0.8365052 :EIG00056: 0.8476980 0.8476980 0.8567366 0.8567366 0.8585197 :EIG00061: 0.8619861 0.8664877 0.8664877 0.8738324 0.8823477 :EIG00066: 0.8823477 0.8997680 0.9360233 0.9628879 0.9929402 :EIG00071: 1.0102475 1.0599696 1.0797256 1.0869699 1.0869699 :EIG00076: 1.1075643 1.1075643 1.1827978 1.2506638 1.2506638 :EIG00081: 1.2673752 1.3575447 1.4378016 1.4616563 1.4616563 :EIG00086: 1.5270374 1.5308750 1.5705366 1.5767504 1.5767504 :EIG00091: 1.6784639 1.6784639 1.6930648 1.7609071 1.8689542 :EIG00096: 1.9086329 1.9086329 1.9480426 1.9673892 1.9673892 :EIG00101: 1.9685468 1.9909507 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370275 0.421627 2.00000000 :BAN00039: 39 0.378789 0.441257 2.00000000 :BAN00040: 40 0.401075 0.443079 2.00000000 :BAN00041: 41 0.413579 0.460257 2.00000000 :BAN00042: 42 0.442334 0.496334 2.00000000 :BAN00043: 43 0.452398 0.529992 2.00000000 :BAN00044: 44 0.460539 0.547859 1.98175737 :BAN00045: 45 0.496350 0.558863 1.93247620 :BAN00046: 46 0.498299 0.558863 1.90569167 :BAN00047: 47 0.516130 0.658462 0.09580156 :BAN00048: 48 0.519643 0.681888 0.08427320 :BAN00049: 49 0.595385 0.754736 0.00000000 :BAN00050: 50 0.595842 0.754736 0.00000000 :BAN00051: 51 0.744192 0.835037 0.00000000 :BAN00052: 52 0.783121 0.836254 0.00000000 :BAN00053: 53 0.821912 0.841648 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1586 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.868337 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.913005 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208972 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499028 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376071 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842666613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241876166 Ry :2S 001: 2S -59.165345014 Ry :2PP001: 2P* -50.867648002 Ry :2P 001: 2P -49.950217276 Ry :3S 001: 3S -5.834039104 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.084 0.000 0.000 -585.084 :1S 002: 1S -860.074078863 Ry :2S 002: 2S -108.206301984 Ry :2PP002: 2P* -96.562881697 Ry :2P 002: 2P -93.875594071 Ry :3S 002: 3S -12.963122825 Ry :3PP002: 3P* -9.052079535 Ry :3P 002: 3P -8.683027798 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545713116 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.931 0.000 0.000 -762.931 :1S 004: 1S -2844.676042822 Ry :2S 004: 2S -451.660211764 Ry :2PP004: 2P* -425.874519954 Ry :2P 004: 2P -395.509167098 Ry :3S 004: 3S -95.665009424 Ry :3PP004: 3P* -84.799052719 Ry :3P 004: 3P -78.880564066 Ry :3DD004: 3D* -59.858734525 Ry :3D 004: 3D -58.592574802 Ry :4S 004: 4S -18.370869611 Ry :4PP004: 4P* -14.374059556 Ry :4P 004: 4P -13.116296114 Ry :4DD004: 4D* -6.567876410 Ry :4D 004: 4D -6.349761037 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842631 0.000000 14883.134875 14888.977506 :RTO002: 2 39.261965 0.000000 34991.574394 35030.836359 :RTO003: 3 15.200792 0.000000 304.049994 319.250786 :RTO004: 4 321.195699 0.000000 350518.815420 350840.011119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235252 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213423 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000177 :DIS : CHARGE DISTANCE ( 0.0002782 for atom 1 spin 1) 0.0001105 :BIG check (qbig,qrms,qtot) 0.927D-04 0.109D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10891 DISTAN 0.259D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.154D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.236D+01 :INFO : Block 5 0.207D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 1.0101 Expected 0.0833 Next 0.0711 All 1.0096 :INFO : Bounds 0.715D-01 0.200D+00 0.141D+01 0.715D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 1.010 PRED 0.083 NEXT 0.071 :INFO : DMIXM and Projections 0.715D-01 0.711D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.770D-04 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.348D-03 ANGLE= 62.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.452 0.000 0.000 155.452 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.352 0.000 0.000 121.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.452 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.452000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.352000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE795:795. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.86040 *10**21 V / m**2 V20 TOT/SRF= 0.74513 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43020 0.00000 0.00000 -0.43020 0.00000 0.00000 0.00000 -0.43020 0.00000 0.00000 -0.43020 0.00000 0.00000 0.00000 0.86040 0.00000 0.00000 0.86040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94109 *10**21 V / m**2 V20 TOT/SRF= -1.68103 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97054 0.00000 0.00000 0.97054 0.00000 0.00000 0.00000 0.97054 0.00000 0.00000 0.97054 0.00000 0.00000 0.00000 -1.94109 0.00000 0.00000 -1.94109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07986 *10**21 V / m**2 V20 TOT/SRF= 0.93518 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53993 0.00000 0.00000 -0.53993 0.00000 0.00000 0.00000 -0.53993 0.00000 0.00000 -0.53993 0.00000 0.00000 0.00000 1.07986 0.00000 0.00000 1.07986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38444 *10**21 V / m**2 V20 TOT/SRF= 2.93101 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69222 0.00000 0.00000 -1.69222 0.00000 0.00000 0.00000 -1.69222 0.00000 0.00000 -1.69222 0.00000 0.00000 0.00000 3.38444 0.00000 0.00000 3.38444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.691 0.000 0.000 740.691 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.305 0.000 0.000 884.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584940E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653657E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216177E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216177E-02 :DEN : DENSITY INTEGRALS = -19163.386673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28842 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451604 -3.3451604 -3.3410560 -3.3410560 -3.3353562 :EIG00006: -3.3344842 -1.9699308 -1.9696886 -1.9691084 -1.9691084 :EIG00011: -1.9690516 -1.9690516 -1.9689437 -1.9689238 -1.9680703 :EIG00016: -1.9680248 -1.7317746 -1.7151026 -0.7946753 -0.6966067 :EIG00021: -0.5455893 -0.5455893 -0.5190660 -0.5105257 -0.5105257 :EIG00026: -0.4259980 -0.2543238 -0.1731285 0.2467319 0.2830055 :EIG00031: 0.2857208 0.3035738 0.3035738 0.3386025 0.3386025 :EIG00036: 0.3438913 0.3944971 0.4135599 0.4135599 0.4139621 :EIG00041: 0.4139621 0.4919007 0.5299861 0.5305287 0.5573662 :EIG00046: 0.5573662 0.5723750 0.6798188 0.7547373 0.7547373 :EIG00051: 0.7580759 0.7831208 0.8341841 0.8354653 0.8365048 :EIG00056: 0.8476962 0.8476962 0.8567349 0.8567349 0.8585181 :EIG00061: 0.8619844 0.8664857 0.8664857 0.8738307 0.8823458 :EIG00066: 0.8823458 0.8997682 0.9360220 0.9628878 0.9929404 :EIG00071: 1.0102475 1.0599697 1.0797262 1.0869691 1.0869691 :EIG00076: 1.1075639 1.1075639 1.1827977 1.2506639 1.2506639 :EIG00081: 1.2673762 1.3575443 1.4378020 1.4616557 1.4616557 :EIG00086: 1.5270370 1.5308747 1.5705370 1.5767500 1.5767500 :EIG00091: 1.6784642 1.6784642 1.6930632 1.7609081 1.8689540 :EIG00096: 1.9086328 1.9086328 1.9480445 1.9673894 1.9673894 :EIG00101: 1.9685471 1.9909501 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421627 2.00000000 :BAN00039: 39 0.378789 0.441258 2.00000000 :BAN00040: 40 0.401075 0.443079 2.00000000 :BAN00041: 41 0.413579 0.460256 2.00000000 :BAN00042: 42 0.442333 0.496337 2.00000000 :BAN00043: 43 0.452399 0.529989 2.00000000 :BAN00044: 44 0.460539 0.547862 1.98175079 :BAN00045: 45 0.496348 0.558864 1.93247297 :BAN00046: 46 0.498299 0.558864 1.90567864 :BAN00047: 47 0.516129 0.658463 0.09580229 :BAN00048: 48 0.519643 0.681888 0.08427711 :BAN00049: 49 0.595385 0.754737 0.00000000 :BAN00050: 50 0.595842 0.754737 0.00000000 :BAN00051: 51 0.744193 0.835036 0.00000000 :BAN00052: 52 0.783121 0.836252 0.00000000 :BAN00053: 53 0.821911 0.841646 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1587 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.870314 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.913000 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208953 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499031 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376221 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842660036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241867295 Ry :2S 001: 2S -59.165340251 Ry :2PP001: 2P* -50.867642669 Ry :2P 001: 2P -49.950211997 Ry :3S 001: 3S -5.834038467 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.189 0.000 0.000 -585.189 :1S 002: 1S -860.074080519 Ry :2S 002: 2S -108.206303009 Ry :2PP002: 2P* -96.562882850 Ry :2P 002: 2P -93.875595210 Ry :3S 002: 3S -12.963122486 Ry :3PP002: 3P* -9.052079207 Ry :3P 002: 3P -8.683027455 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545713468 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.942 0.000 0.000 -762.942 :1S 004: 1S -2844.676045639 Ry :2S 004: 2S -451.660214684 Ry :2PP004: 2P* -425.874522845 Ry :2P 004: 2P -395.509170000 Ry :3S 004: 3S -95.665012539 Ry :3PP004: 3P* -84.799055826 Ry :3P 004: 3P -78.880567176 Ry :3DD004: 3D* -59.858737618 Ry :3D 004: 3D -58.592577898 Ry :4S 004: 4S -18.370872373 Ry :4PP004: 4P* -14.374062283 Ry :4P 004: 4P -13.116298799 Ry :4DD004: 4D* -6.567878984 Ry :4D 004: 4D -6.349763595 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842645 0.000000 14883.133481 14888.976126 :RTO002: 2 39.261977 0.000000 34991.573959 35030.835936 :RTO003: 3 15.200793 0.000000 304.049998 319.250791 :RTO004: 4 321.195807 0.000000 350518.815260 350840.011066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213663 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965206 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000190 :DIS : CHARGE DISTANCE ( 0.0002754 for atom 1 spin 1) 0.0001103 :BIG check (qbig,qrms,qtot) 0.918D-04 0.108D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.249D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.148D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.238D+01 :INFO : Block 5 0.214D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9608 Expected 0.0711 Next 0.0712 All 0.9602 :INFO : Bounds 0.745D-01 0.200D+00 0.140D+01 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 0.961 PRED 0.071 NEXT 0.071 :INFO : DMIXM and Projections 0.745D-01 0.712D-01 :DIRP : |BROYD|= 0.466D-04 |PRATT|= 0.777D-04 ANGLE= 118.1 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.348D-03 ANGLE= 148.2 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236527 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213415 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.502 0.000 0.000 155.502 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.363 0.000 0.000 121.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.502 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.502000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.363000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE796:796. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.86141 *10**21 V / m**2 V20 TOT/SRF= 0.74600 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43070 0.00000 0.00000 -0.43070 0.00000 0.00000 0.00000 -0.43070 0.00000 0.00000 -0.43070 0.00000 0.00000 0.00000 0.86141 0.00000 0.00000 0.86141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94071 *10**21 V / m**2 V20 TOT/SRF= -1.68070 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97035 0.00000 0.00000 0.97035 0.00000 0.00000 0.00000 0.97035 0.00000 0.00000 0.97035 0.00000 0.00000 0.00000 -1.94071 0.00000 0.00000 -1.94071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07984 *10**21 V / m**2 V20 TOT/SRF= 0.93517 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 -0.53992 0.00000 0.00000 -0.53992 0.00000 0.00000 0.00000 1.07984 0.00000 0.00000 1.07984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89524E-01 :EFG004: EFG = 3.38395 *10**21 V / m**2 V20 TOT/SRF= 2.93058 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69197 0.00000 0.00000 -1.69197 0.00000 0.00000 0.00000 -1.69197 0.00000 0.00000 -1.69197 0.00000 0.00000 0.00000 3.38395 0.00000 0.00000 3.38395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.761 0.000 0.000 740.761 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.306 0.000 0.000 884.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :DEN : DENSITY INTEGRALS = -19163.386352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63653 0.19776 -0.83430 v5,v5c,v5x -1.04903 -0.28842 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451591 -3.3451591 -3.3410547 -3.3410547 -3.3353589 :EIG00006: -3.3344870 -1.9699329 -1.9696907 -1.9691106 -1.9691106 :EIG00011: -1.9690537 -1.9690537 -1.9689458 -1.9689259 -1.9680725 :EIG00016: -1.9680271 -1.7317752 -1.7151031 -0.7946758 -0.6966073 :EIG00021: -0.5455898 -0.5455898 -0.5190664 -0.5105263 -0.5105263 :EIG00026: -0.4259985 -0.2543241 -0.1731291 0.2467317 0.2830053 :EIG00031: 0.2857203 0.3035732 0.3035732 0.3386019 0.3386019 :EIG00036: 0.3438919 0.3944988 0.4135592 0.4135592 0.4139617 :EIG00041: 0.4139617 0.4918993 0.5299879 0.5305275 0.5573657 :EIG00046: 0.5573657 0.5723767 0.6798186 0.7547366 0.7547366 :EIG00051: 0.7580751 0.7831201 0.8341832 0.8354658 0.8365044 :EIG00056: 0.8476953 0.8476953 0.8567341 0.8567341 0.8585172 :EIG00061: 0.8619837 0.8664849 0.8664849 0.8738299 0.8823448 :EIG00066: 0.8823448 0.8997677 0.9360212 0.9628873 0.9929396 :EIG00071: 1.0102470 1.0599693 1.0797258 1.0869691 1.0869691 :EIG00076: 1.1075635 1.1075635 1.1827974 1.2506636 1.2506636 :EIG00081: 1.2673755 1.3575443 1.4378017 1.4616556 1.4616556 :EIG00086: 1.5270371 1.5308745 1.5705368 1.5767500 1.5767500 :EIG00091: 1.6784638 1.6784638 1.6930632 1.7609079 1.8689538 :EIG00096: 1.9086326 1.9086326 1.9480438 1.9673891 1.9673891 :EIG00101: 1.9685467 1.9909499 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421627 2.00000000 :BAN00039: 39 0.378789 0.441257 2.00000000 :BAN00040: 40 0.401075 0.443079 2.00000000 :BAN00041: 41 0.413579 0.460257 2.00000000 :BAN00042: 42 0.442333 0.496336 2.00000000 :BAN00043: 43 0.452398 0.529990 2.00000000 :BAN00044: 44 0.460539 0.547861 1.98175604 :BAN00045: 45 0.496349 0.558863 1.93247927 :BAN00046: 46 0.498299 0.558863 1.90569183 :BAN00047: 47 0.516130 0.658463 0.09580462 :BAN00048: 48 0.519643 0.681888 0.08427743 :BAN00049: 49 0.595385 0.754737 0.00000000 :BAN00050: 50 0.595842 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835035 0.00000000 :BAN00052: 52 0.783120 0.836251 0.00000000 :BAN00053: 53 0.821910 0.841645 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2886 1.1586 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.869024 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.913040 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208954 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499031 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376187 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842723649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241866732 Ry :2S 001: 2S -59.165340767 Ry :2PP001: 2P* -50.867643068 Ry :2P 001: 2P -49.950212405 Ry :3S 001: 3S -5.834038569 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.237 0.000 0.000 -585.237 :1S 002: 1S -860.074084143 Ry :2S 002: 2S -108.206306105 Ry :2PP002: 2P* -96.562886030 Ry :2P 002: 2P -93.875598378 Ry :3S 002: 3S -12.963124732 Ry :3PP002: 3P* -9.052081441 Ry :3P 002: 3P -8.683029673 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545714681 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.946 0.000 0.000 -762.946 :1S 004: 1S -2844.676047769 Ry :2S 004: 2S -451.660216673 Ry :2PP004: 2P* -425.874524863 Ry :2P 004: 2P -395.509172007 Ry :3S 004: 3S -95.665014257 Ry :3PP004: 3P* -84.799057559 Ry :3P 004: 3P -78.880568892 Ry :3DD004: 3D* -59.858739374 Ry :3D 004: 3D -58.592579648 Ry :4S 004: 4S -18.370873639 Ry :4PP004: 4P* -14.374063528 Ry :4P 004: 4P -13.116300015 Ry :4DD004: 4D* -6.567880142 Ry :4D 004: 4D -6.349764743 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842637 0.000000 14883.133534 14888.976171 :RTO002: 2 39.262000 0.000000 34991.574003 35030.836002 :RTO003: 3 15.200795 0.000000 304.049999 319.250793 :RTO004: 4 321.195832 0.000000 350518.815330 350840.011162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213669 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236527 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213415 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000183 :DIS : CHARGE DISTANCE ( 0.0002805 for atom 1 spin 1) 0.0001124 :BIG check (qbig,qrms,qtot) 0.935D-04 0.110D-03 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.257D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.153D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.238D+01 :INFO : Block 5 0.222D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0319 Expected 0.0712 Next 0.0674 All 1.0331 :INFO : Bounds 0.721D-01 0.200D+00 0.148D+01 0.721D-01 :DIRM : MEMORY 8/8 RESCALE 3.883 RED 1.032 PRED 0.071 NEXT 0.067 :INFO : DMIXM and Projections 0.721D-01 0.674D-01 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.782D-04 ANGLE= 136.8 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.348D-03 ANGLE= 155.8 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233809 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213425 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.524 0.000 0.000 155.524 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.360 0.000 0.000 121.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.524 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.524000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.360000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE797:797. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.86301 *10**21 V / m**2 V20 TOT/SRF= 0.74739 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43151 0.00000 0.00000 -0.43151 0.00000 0.00000 0.00000 -0.43151 0.00000 0.00000 -0.43151 0.00000 0.00000 0.00000 0.86301 0.00000 0.00000 0.86301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94060 *10**21 V / m**2 V20 TOT/SRF= -1.68061 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97030 0.00000 0.00000 0.97030 0.00000 0.00000 0.00000 0.97030 0.00000 0.00000 0.97030 0.00000 0.00000 0.00000 -1.94060 0.00000 0.00000 -1.94060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07976 *10**21 V / m**2 V20 TOT/SRF= 0.93510 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53988 0.00000 0.00000 -0.53988 0.00000 0.00000 0.00000 -0.53988 0.00000 0.00000 -0.53988 0.00000 0.00000 0.00000 1.07976 0.00000 0.00000 1.07976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89522E-01 :EFG004: EFG = 3.38339 *10**21 V / m**2 V20 TOT/SRF= 2.93010 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69170 0.00000 0.00000 -1.69170 0.00000 0.00000 0.00000 -1.69170 0.00000 0.00000 -1.69170 0.00000 0.00000 0.00000 3.38339 0.00000 0.00000 3.38339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.710 0.000 0.000 740.710 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.340 0.000 0.000 884.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653656E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216190E-02 :DEN : DENSITY INTEGRALS = -19163.386019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96921 -0.63480 v5,v5c,v5x 0.33441 0.96921 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451574 -3.3451574 -3.3410531 -3.3410531 -3.3353633 :EIG00006: -3.3344913 -1.9699345 -1.9696923 -1.9691121 -1.9691121 :EIG00011: -1.9690552 -1.9690552 -1.9689473 -1.9689274 -1.9680740 :EIG00016: -1.9680286 -1.7317767 -1.7151046 -0.7946779 -0.6966098 :EIG00021: -0.5455917 -0.5455917 -0.5190677 -0.5105281 -0.5105281 :EIG00026: -0.4259999 -0.2543226 -0.1731285 0.2467306 0.2830058 :EIG00031: 0.2857178 0.3035710 0.3035710 0.3386019 0.3386019 :EIG00036: 0.3438934 0.3945025 0.4135570 0.4135570 0.4139624 :EIG00041: 0.4139624 0.4918975 0.5299911 0.5305256 0.5573658 :EIG00046: 0.5573658 0.5723797 0.6798181 0.7547355 0.7547355 :EIG00051: 0.7580736 0.7831188 0.8341817 0.8354675 0.8365046 :EIG00056: 0.8476939 0.8476939 0.8567330 0.8567330 0.8585159 :EIG00061: 0.8619830 0.8664838 0.8664838 0.8738287 0.8823434 :EIG00066: 0.8823434 0.8997657 0.9360203 0.9628858 0.9929386 :EIG00071: 1.0102449 1.0599694 1.0797245 1.0869694 1.0869694 :EIG00076: 1.1075629 1.1075629 1.1827961 1.2506630 1.2506630 :EIG00081: 1.2673743 1.3575447 1.4378016 1.4616555 1.4616555 :EIG00086: 1.5270384 1.5308734 1.5705378 1.5767506 1.5767506 :EIG00091: 1.6784625 1.6784625 1.6930652 1.7609074 1.8689538 :EIG00096: 1.9086330 1.9086330 1.9480423 1.9673885 1.9673885 :EIG00101: 1.9685461 1.9909494 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370275 0.421625 2.00000000 :BAN00039: 39 0.378790 0.441257 2.00000000 :BAN00040: 40 0.401073 0.443079 2.00000000 :BAN00041: 41 0.413577 0.460259 2.00000000 :BAN00042: 42 0.442334 0.496334 2.00000000 :BAN00043: 43 0.452398 0.529994 2.00000000 :BAN00044: 44 0.460539 0.547859 1.98175875 :BAN00045: 45 0.496351 0.558863 1.93247649 :BAN00046: 46 0.498300 0.558863 1.90569389 :BAN00047: 47 0.516132 0.658462 0.09579990 :BAN00048: 48 0.519644 0.681888 0.08427098 :BAN00049: 49 0.595386 0.754735 0.00000000 :BAN00050: 50 0.595843 0.754735 0.00000000 :BAN00051: 51 0.744191 0.835034 0.00000000 :BAN00052: 52 0.783119 0.836250 0.00000000 :BAN00053: 53 0.821909 0.841644 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3105 1.2885 1.1586 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.867152 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5392 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.913108 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208959 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499032 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376092 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842798922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241870133 Ry :2S 001: 2S -59.165344825 Ry :2PP001: 2P* -50.867647115 Ry :2P 001: 2P -49.950216451 Ry :3S 001: 3S -5.834039222 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.216 0.000 0.000 -585.216 :1S 002: 1S -860.074087747 Ry :2S 002: 2S -108.206309027 Ry :2PP002: 2P* -96.562889067 Ry :2P 002: 2P -93.875601399 Ry :3S 002: 3S -12.963126406 Ry :3PP002: 3P* -9.052083101 Ry :3P 002: 3P -8.683031309 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545717027 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.978 0.000 0.000 -762.978 :1S 004: 1S -2844.676048757 Ry :2S 004: 2S -451.660217573 Ry :2PP004: 2P* -425.874525783 Ry :2P 004: 2P -395.509172920 Ry :3S 004: 3S -95.665015019 Ry :3PP004: 3P* -84.799058327 Ry :3P 004: 3P -78.880569657 Ry :3DD004: 3D* -59.858740153 Ry :3D 004: 3D -58.592580426 Ry :4S 004: 4S -18.370874494 Ry :4PP004: 4P* -14.374064398 Ry :4P 004: 4P -13.116300901 Ry :4DD004: 4D* -6.567881073 Ry :4D 004: 4D -6.349765680 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842608 0.000000 14883.133819 14888.976427 :RTO002: 2 39.262006 0.000000 34991.574115 35030.836121 :RTO003: 3 15.200794 0.000000 304.049998 319.250793 :RTO004: 4 321.195796 0.000000 350518.815335 350840.011130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235280 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213685 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233809 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213425 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001351 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000199 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0003023 for atom 1 spin 1) 0.0001188 :BIG check (qbig,qrms,qtot) 0.101D-03 0.117D-03 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.269D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.161D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.267D+01 :INFO : Block 5 0.277D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0521 Expected 0.0674 Next 0.2278 All 1.0546 :INFO : Bounds 0.684D-01 0.200D+00 0.439D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 1.052 PRED 0.067 NEXT 0.228 :INFO : DMIXM and Projections 0.684D-01 0.228D+00 :DIRP : |BROYD|= 0.883D-03 |PRATT|= 0.822D-04 ANGLE= 36.0 DEGREES :DIRB : |BROYD|= 0.301D-02 |PRATT|= 0.349D-03 ANGLE= 16.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.494 0.000 0.000 155.494 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.362 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.494 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.362000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE798:798. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83555 *10**21 V / m**2 V20 TOT/SRF= 0.72361 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41777 0.00000 0.00000 -0.41777 0.00000 0.00000 0.00000 -0.41777 0.00000 0.00000 -0.41777 0.00000 0.00000 0.00000 0.83555 0.00000 0.00000 0.83555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94714 *10**21 V / m**2 V20 TOT/SRF= -1.68627 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97357 0.00000 0.00000 0.97357 0.00000 0.00000 0.00000 0.97357 0.00000 0.00000 0.97357 0.00000 0.00000 0.00000 -1.94714 0.00000 0.00000 -1.94714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08028 *10**21 V / m**2 V20 TOT/SRF= 0.93555 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 1.08028 0.00000 0.00000 1.08028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89549E-01 :EFG004: EFG = 3.39217 *10**21 V / m**2 V20 TOT/SRF= 2.93771 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69609 0.00000 0.00000 -1.69609 0.00000 0.00000 0.00000 -1.69609 0.00000 0.00000 -1.69609 0.00000 0.00000 0.00000 3.39217 0.00000 0.00000 3.39217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.341 0.000 0.000 741.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.198 0.000 0.000 884.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216100E-02 :DEN : DENSITY INTEGRALS = -19163.390519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04916 -0.28856 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451951 -3.3451951 -3.3410904 -3.3410904 -3.3352837 :EIG00006: -3.3344116 -1.9699153 -1.9696731 -1.9690937 -1.9690937 :EIG00011: -1.9690368 -1.9690368 -1.9689283 -1.9689085 -1.9680553 :EIG00016: -1.9680099 -1.7317534 -1.7150818 -0.7946485 -0.6965764 :EIG00021: -0.5455646 -0.5455646 -0.5190488 -0.5105016 -0.5105016 :EIG00026: -0.4259803 -0.2543457 -0.1731359 0.2467418 0.2829978 :EIG00031: 0.2857517 0.3036007 0.3036007 0.3386045 0.3386045 :EIG00036: 0.3438636 0.3944340 0.4135864 0.4135864 0.4139524 :EIG00041: 0.4139524 0.4919319 0.5299277 0.5305592 0.5573659 :EIG00046: 0.5573659 0.5723211 0.6798237 0.7547540 0.7547540 :EIG00051: 0.7580983 0.7831406 0.8342055 0.8354349 0.8365026 :EIG00056: 0.8477164 0.8477164 0.8567517 0.8567517 0.8585374 :EIG00061: 0.8619959 0.8665016 0.8665016 0.8738483 0.8823662 :EIG00066: 0.8823662 0.8997948 0.9360355 0.9629075 0.9929573 :EIG00071: 1.0102745 1.0599682 1.0797431 1.0869619 1.0869619 :EIG00076: 1.1075716 1.1075716 1.1828131 1.2506700 1.2506700 :EIG00081: 1.2673939 1.3575346 1.4378019 1.4616539 1.4616539 :EIG00086: 1.5270175 1.5308886 1.5705251 1.5767397 1.5767397 :EIG00091: 1.6784805 1.6784805 1.6930323 1.7609131 1.8689533 :EIG00096: 1.9086283 1.9086283 1.9480650 1.9673959 1.9673959 :EIG00101: 1.9685532 1.9909532 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370263 0.421652 2.00000000 :BAN00039: 39 0.378769 0.441261 2.00000000 :BAN00040: 40 0.401099 0.443074 2.00000000 :BAN00041: 41 0.413606 0.460223 2.00000000 :BAN00042: 42 0.442319 0.496369 2.00000000 :BAN00043: 43 0.452402 0.529930 2.00000000 :BAN00044: 44 0.460537 0.547889 1.98168911 :BAN00045: 45 0.496312 0.558863 1.93248513 :BAN00046: 46 0.498293 0.558863 1.90559053 :BAN00047: 47 0.516090 0.658468 0.09586285 :BAN00048: 48 0.519635 0.681890 0.08437237 :BAN00049: 49 0.595366 0.754754 0.00000000 :BAN00050: 50 0.595823 0.754754 0.00000000 :BAN00051: 51 0.744211 0.835055 0.00000000 :BAN00052: 52 0.783141 0.836273 0.00000000 :BAN00053: 53 0.821930 0.841666 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3042 0.0000 1.3103 1.2890 1.1589 2.4417 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3597 0.3960 6.1279 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.903737 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.912197 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208906 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499024 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.377775 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841908080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7457222895 = 26.2124319469 sum_i Sigma_oo(i)*n(i)/2= 82.1246077184 *n/2= 82.1602104478 :EORB -0.648917847174 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241820533 Ry :2S 001: 2S -59.165285953 Ry :2PP001: 2P* -50.867588398 Ry :2P 001: 2P -49.950157744 Ry :3S 001: 3S -5.834033116 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.420 0.000 0.000 -585.420 :1S 002: 1S -860.074056467 Ry :2S 002: 2S -108.206284010 Ry :2PP002: 2P* -96.562863207 Ry :2P 002: 2P -93.875575655 Ry :3S 002: 3S -12.963106260 Ry :3PP002: 3P* -9.052063065 Ry :3P 002: 3P -8.683011370 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545685812 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.822 0.000 0.000 -762.822 :1S 004: 1S -2844.676033858 Ry :2S 004: 2S -451.660202694 Ry :2PP004: 2P* -425.874510889 Ry :2P 004: 2P -395.509158030 Ry :3S 004: 3S -95.665000014 Ry :3PP004: 3P* -84.799043337 Ry :3P 004: 3P -78.880554634 Ry :3DD004: 3D* -59.858725184 Ry :3D 004: 3D -58.592565450 Ry :4S 004: 4S -18.370857560 Ry :4PP004: 4P* -14.374047326 Ry :4P 004: 4P -13.116283659 Ry :4DD004: 4D* -6.567863416 Ry :4D 004: 4D -6.349747960 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843053 0.000000 14883.131231 14888.974284 :RTO002: 2 39.261840 0.000000 34991.573350 35030.835190 :RTO003: 3 15.200795 0.000000 304.050003 319.250798 :RTO004: 4 321.196041 0.000000 350518.815619 350840.011661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213356 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0000468 for atom 2 spin 1) 0.0000298 :BIG check (qbig,qrms,qtot) 0.156D-04 0.234D-04 0.298D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.107D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.311D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.235D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.3123 Expected 0.2278 Next 0.9530 All 0.2081 :INFO : Bounds 0.137D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.886 RED 0.312 PRED 0.228 NEXT 0.953 :INFO : DMIXM and Projections 0.105D+00 0.953D+00 :DIRP : |BROYD|= 0.707D-04 |PRATT|= 0.475D-04 ANGLE= 36.7 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.111D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236182 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234470 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449673 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.921 0.000 0.000 155.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.376 0.000 0.000 121.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.376000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE799:799. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83647 *10**21 V / m**2 V20 TOT/SRF= 0.72441 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41824 0.00000 0.00000 -0.41824 0.00000 0.00000 0.00000 -0.41824 0.00000 0.00000 -0.41824 0.00000 0.00000 0.00000 0.83647 0.00000 0.00000 0.83647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94674 *10**21 V / m**2 V20 TOT/SRF= -1.68593 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97337 0.00000 0.00000 0.97337 0.00000 0.00000 0.00000 0.97337 0.00000 0.00000 0.97337 0.00000 0.00000 0.00000 -1.94674 0.00000 0.00000 -1.94674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08024 *10**21 V / m**2 V20 TOT/SRF= 0.93552 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54012 0.00000 0.00000 -0.54012 0.00000 0.00000 0.00000 -0.54012 0.00000 0.00000 -0.54012 0.00000 0.00000 0.00000 1.08024 0.00000 0.00000 1.08024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89547E-01 :EFG004: EFG = 3.39193 *10**21 V / m**2 V20 TOT/SRF= 2.93750 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69596 0.00000 0.00000 -1.69596 0.00000 0.00000 0.00000 -1.69596 0.00000 0.00000 -1.69596 0.00000 0.00000 0.00000 3.39193 0.00000 0.00000 3.39193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.209 0.000 0.000 741.209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.256 0.000 0.000 884.256 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653685E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216100E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216100E-02 :DEN : DENSITY INTEGRALS = -19163.390797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04915 -0.28856 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451928 -3.3451928 -3.3410882 -3.3410882 -3.3352842 :EIG00006: -3.3344122 -1.9699119 -1.9696697 -1.9690904 -1.9690904 :EIG00011: -1.9690335 -1.9690335 -1.9689250 -1.9689051 -1.9680520 :EIG00016: -1.9680066 -1.7317545 -1.7150828 -0.7946505 -0.6965788 :EIG00021: -0.5455661 -0.5455661 -0.5190496 -0.5105031 -0.5105031 :EIG00026: -0.4259812 -0.2543433 -0.1731338 0.2467407 0.2829986 :EIG00031: 0.2857494 0.3035987 0.3035987 0.3386060 0.3386060 :EIG00036: 0.3438646 0.3944371 0.4135845 0.4135845 0.4139545 :EIG00041: 0.4139545 0.4919329 0.5299304 0.5305597 0.5573674 :EIG00046: 0.5573674 0.5723237 0.6798238 0.7547549 0.7547549 :EIG00051: 0.7580978 0.7831405 0.8342048 0.8354369 0.8365034 :EIG00056: 0.8477160 0.8477160 0.8567517 0.8567517 0.8585372 :EIG00061: 0.8619961 0.8665016 0.8665016 0.8738482 0.8823659 :EIG00066: 0.8823659 0.8997932 0.9360357 0.9629065 0.9929576 :EIG00071: 1.0102729 1.0599686 1.0797424 1.0869622 1.0869622 :EIG00076: 1.1075714 1.1075714 1.1828123 1.2506701 1.2506701 :EIG00081: 1.2673937 1.3575351 1.4378025 1.4616538 1.4616538 :EIG00086: 1.5270195 1.5308878 1.5705269 1.5767404 1.5767404 :EIG00091: 1.6784797 1.6784797 1.6930342 1.7609134 1.8689536 :EIG00096: 1.9086290 1.9086290 1.9480646 1.9673957 1.9673957 :EIG00101: 1.9685531 1.9909529 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370264 0.421650 2.00000000 :BAN00039: 39 0.378771 0.441263 2.00000000 :BAN00040: 40 0.401097 0.443075 2.00000000 :BAN00041: 41 0.413604 0.460225 2.00000000 :BAN00042: 42 0.442321 0.496370 2.00000000 :BAN00043: 43 0.452402 0.529933 2.00000000 :BAN00044: 44 0.460537 0.547890 1.98169091 :BAN00045: 45 0.496314 0.558864 1.93248411 :BAN00046: 46 0.498295 0.558864 1.90559268 :BAN00047: 47 0.516093 0.658469 0.09586145 :BAN00048: 48 0.519637 0.681890 0.08437085 :BAN00049: 49 0.595367 0.754755 0.00000000 :BAN00050: 50 0.595825 0.754755 0.00000000 :BAN00051: 51 0.744212 0.835055 0.00000000 :BAN00052: 52 0.783141 0.836272 0.00000000 :BAN00053: 53 0.821929 0.841666 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2012 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1293 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.923327 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877523 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209037 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498884 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369458 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843155223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241826904 Ry :2S 001: 2S -59.165290060 Ry :2PP001: 2P* -50.867592859 Ry :2P 001: 2P -49.950162173 Ry :3S 001: 3S -5.834031980 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.349 0.000 0.000 -585.349 :1S 002: 1S -860.074052659 Ry :2S 002: 2S -108.206280364 Ry :2PP002: 2P* -96.562859538 Ry :2P 002: 2P -93.875571989 Ry :3S 002: 3S -12.963102878 Ry :3PP002: 3P* -9.052059692 Ry :3P 002: 3P -8.683008005 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545687264 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.871 0.000 0.000 -762.871 :1S 004: 1S -2844.676030533 Ry :2S 004: 2S -451.660199717 Ry :2PP004: 2P* -425.874507837 Ry :2P 004: 2P -395.509155005 Ry :3S 004: 3S -95.664997783 Ry :3PP004: 3P* -84.799041066 Ry :3P 004: 3P -78.880552409 Ry :3DD004: 3D* -59.858722846 Ry :3D 004: 3D -58.592563127 Ry :4S 004: 4S -18.370856642 Ry :4PP004: 4P* -14.374046471 Ry :4P 004: 4P -13.116282888 Ry :4DD004: 4D* -6.567862816 Ry :4D 004: 4D -6.349747388 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843720 0.000000 14883.131111 14888.974831 :RTO002: 2 39.260334 0.000000 34991.573252 35030.833587 :RTO003: 3 15.200766 0.000000 304.050002 319.250769 :RTO004: 4 321.195021 0.000000 350518.815404 350840.010425 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4138782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212728 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236182 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234470 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000827 :DIS : CHARGE DISTANCE ( 0.0008907 for atom 1 spin 1) 0.0003286 :BIG check (qbig,qrms,qtot) 0.297D-03 0.333D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10885 DISTAN 0.617D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.351D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.246D+01 :INFO : Block 5 0.231D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 8.9777 Expected 0.9530 Next 0.0885 All 10.5247 :INFO : Bounds 0.525D-01 0.200D+00 0.113D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 8.978 PRED 0.953 NEXT 0.089 :INFO : DMIXM and Projections 0.525D-01 0.885D-01 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.137D-03 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.179D-03 |PRATT|= 0.585D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213363 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.860 0.000 0.000 155.860 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.860 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE800:800. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55269E+00 :EFG001: EFG = 0.83678 *10**21 V / m**2 V20 TOT/SRF= 0.72467 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41839 0.00000 0.00000 -0.41839 0.00000 0.00000 0.00000 -0.41839 0.00000 0.00000 -0.41839 0.00000 0.00000 0.00000 0.83678 0.00000 0.00000 0.83678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94671 *10**21 V / m**2 V20 TOT/SRF= -1.68590 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97335 0.00000 0.00000 0.97335 0.00000 0.00000 0.00000 0.97335 0.00000 0.00000 0.97335 0.00000 0.00000 0.00000 -1.94671 0.00000 0.00000 -1.94671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08021 *10**21 V / m**2 V20 TOT/SRF= 0.93549 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 1.08021 0.00000 0.00000 1.08021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89547E-01 :EFG004: EFG = 3.39177 *10**21 V / m**2 V20 TOT/SRF= 2.93736 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69589 0.00000 0.00000 -1.69589 0.00000 0.00000 0.00000 -1.69589 0.00000 0.00000 -1.69589 0.00000 0.00000 0.00000 3.39177 0.00000 0.00000 3.39177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.289 0.000 0.000 741.289 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.268 0.000 0.000 884.268 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979188E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979188E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653691E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653691E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216103E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216103E-02 :DEN : DENSITY INTEGRALS = -19163.390564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04915 -0.28856 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451893 -3.3451893 -3.3410847 -3.3410847 -3.3352829 :EIG00006: -3.3344108 -1.9699145 -1.9696723 -1.9690930 -1.9690930 :EIG00011: -1.9690361 -1.9690361 -1.9689276 -1.9689077 -1.9680547 :EIG00016: -1.9680092 -1.7317553 -1.7150836 -0.7946512 -0.6965796 :EIG00021: -0.5455668 -0.5455668 -0.5190503 -0.5105037 -0.5105037 :EIG00026: -0.4259820 -0.2543438 -0.1731345 0.2467406 0.2829991 :EIG00031: 0.2857487 0.3035979 0.3035979 0.3386064 0.3386064 :EIG00036: 0.3438658 0.3944400 0.4135839 0.4135839 0.4139548 :EIG00041: 0.4139548 0.4919338 0.5299339 0.5305603 0.5573686 :EIG00046: 0.5573686 0.5723273 0.6798236 0.7547551 0.7547551 :EIG00051: 0.7580975 0.7831396 0.8342036 0.8354381 0.8365029 :EIG00056: 0.8477147 0.8477147 0.8567504 0.8567504 0.8585360 :EIG00061: 0.8619951 0.8665004 0.8665004 0.8738470 0.8823645 :EIG00066: 0.8823645 0.8997927 0.9360347 0.9629058 0.9929565 :EIG00071: 1.0102722 1.0599687 1.0797420 1.0869622 1.0869622 :EIG00076: 1.1075709 1.1075709 1.1828120 1.2506697 1.2506697 :EIG00081: 1.2673930 1.3575352 1.4378023 1.4616538 1.4616538 :EIG00086: 1.5270199 1.5308875 1.5705265 1.5767407 1.5767407 :EIG00091: 1.6784793 1.6784793 1.6930344 1.7609132 1.8689533 :EIG00096: 1.9086288 1.9086288 1.9480640 1.9673955 1.9673955 :EIG00101: 1.9685526 1.9909528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370265 0.421649 2.00000000 :BAN00039: 39 0.378772 0.441264 2.00000000 :BAN00040: 40 0.401097 0.443077 2.00000000 :BAN00041: 41 0.413604 0.460228 2.00000000 :BAN00042: 42 0.442322 0.496371 2.00000000 :BAN00043: 43 0.452402 0.529936 2.00000000 :BAN00044: 44 0.460537 0.547890 1.98169229 :BAN00045: 45 0.496317 0.558865 1.93248281 :BAN00046: 46 0.498297 0.558865 1.90559462 :BAN00047: 47 0.516095 0.658469 0.09586046 :BAN00048: 48 0.519638 0.681890 0.08436982 :BAN00049: 49 0.595370 0.754755 0.00000000 :BAN00050: 50 0.595827 0.754755 0.00000000 :BAN00051: 51 0.744212 0.835054 0.00000000 :BAN00052: 52 0.783140 0.836271 0.00000000 :BAN00053: 53 0.821929 0.841665 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048964 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2011 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1292 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.922690 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877623 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209034 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498886 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369486 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843169739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241816885 Ry :2S 001: 2S -59.165282882 Ry :2PP001: 2P* -50.867585280 Ry :2P 001: 2P -49.950154630 Ry :3S 001: 3S -5.834029071 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.399 0.000 0.000 -585.399 :1S 002: 1S -860.074056700 Ry :2S 002: 2S -108.206283909 Ry :2PP002: 2P* -96.562863161 Ry :2P 002: 2P -93.875575602 Ry :3S 002: 3S -12.963105591 Ry :3PP002: 3P* -9.052062393 Ry :3P 002: 3P -8.683010689 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545689077 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.883 0.000 0.000 -762.883 :1S 004: 1S -2844.676034832 Ry :2S 004: 2S -451.660203608 Ry :2PP004: 2P* -425.874511814 Ry :2P 004: 2P -395.509158951 Ry :3S 004: 3S -95.665000884 Ry :3PP004: 3P* -84.799044208 Ry :3P 004: 3P -78.880555506 Ry :3DD004: 3D* -59.858726056 Ry :3D 004: 3D -58.592566322 Ry :4S 004: 4S -18.370858652 Ry :4PP004: 4P* -14.374048438 Ry :4P 004: 4P -13.116284795 Ry :4DD004: 4D* -6.567864608 Ry :4D 004: 4D -6.349749160 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843713 0.000000 14883.131207 14888.974920 :RTO002: 2 39.260368 0.000000 34991.573354 35030.833722 :RTO003: 3 15.200769 0.000000 304.050003 319.250773 :RTO004: 4 321.195068 0.000000 350518.815578 350840.010646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4138958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212745 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213363 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002772 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000818 :DIS : CHARGE DISTANCE ( 0.0008763 for atom 1 spin 1) 0.0003219 :BIG check (qbig,qrms,qtot) 0.292D-03 0.327D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.615D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.244D+01 :INFO : Block 5 0.225D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9870 Expected 0.0885 Next 0.0849 All 0.9780 :INFO : Bounds 0.536D-01 0.200D+00 0.118D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 3.865 RED 0.987 PRED 0.089 NEXT 0.085 :INFO : DMIXM and Projections 0.536D-01 0.849D-01 :DIRP : |BROYD|= 0.920D-04 |PRATT|= 0.139D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.333D-03 |PRATT|= 0.585D-03 ANGLE= 120.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469179 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213358 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.890 0.000 0.000 155.890 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.890 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.890000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE801:801. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83601 *10**21 V / m**2 V20 TOT/SRF= 0.72400 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41800 0.00000 0.00000 -0.41800 0.00000 0.00000 0.00000 -0.41800 0.00000 0.00000 -0.41800 0.00000 0.00000 0.00000 0.83601 0.00000 0.00000 0.83601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94680 *10**21 V / m**2 V20 TOT/SRF= -1.68598 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97340 0.00000 0.00000 0.97340 0.00000 0.00000 0.00000 0.97340 0.00000 0.00000 0.97340 0.00000 0.00000 0.00000 -1.94680 0.00000 0.00000 -1.94680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08027 *10**21 V / m**2 V20 TOT/SRF= 0.93554 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54013 0.00000 0.00000 -0.54013 0.00000 0.00000 0.00000 -0.54013 0.00000 0.00000 -0.54013 0.00000 0.00000 0.00000 1.08027 0.00000 0.00000 1.08027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89548E-01 :EFG004: EFG = 3.39222 *10**21 V / m**2 V20 TOT/SRF= 2.93775 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69611 0.00000 0.00000 -1.69611 0.00000 0.00000 0.00000 -1.69611 0.00000 0.00000 -1.69611 0.00000 0.00000 0.00000 3.39222 0.00000 0.00000 3.39222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.170 0.000 0.000 741.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.246 0.000 0.000 884.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583021E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653684E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216095E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216095E-02 :DEN : DENSITY INTEGRALS = -19163.391086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28857 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04916 -0.28857 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451960 -3.3451960 -3.3410914 -3.3410914 -3.3352853 :EIG00006: -3.3344132 -1.9699100 -1.9696678 -1.9690884 -1.9690884 :EIG00011: -1.9690315 -1.9690315 -1.9689231 -1.9689032 -1.9680500 :EIG00016: -1.9680046 -1.7317531 -1.7150815 -0.7946490 -0.6965772 :EIG00021: -0.5455648 -0.5455648 -0.5190485 -0.5105017 -0.5105017 :EIG00026: -0.4259800 -0.2543436 -0.1731336 0.2467412 0.2829978 :EIG00031: 0.2857508 0.3036001 0.3036001 0.3386053 0.3386053 :EIG00036: 0.3438634 0.3944338 0.4135858 0.4135858 0.4139537 :EIG00041: 0.4139537 0.4919318 0.5299269 0.5305590 0.5573660 :EIG00046: 0.5573660 0.5723203 0.6798240 0.7547546 0.7547546 :EIG00051: 0.7580985 0.7831418 0.8342066 0.8354355 0.8365037 :EIG00056: 0.8477178 0.8477178 0.8567533 0.8567533 0.8585390 :EIG00061: 0.8619974 0.8665033 0.8665033 0.8738499 0.8823677 :EIG00066: 0.8823677 0.8997944 0.9360369 0.9629075 0.9929588 :EIG00071: 1.0102742 1.0599685 1.0797432 1.0869623 1.0869623 :EIG00076: 1.1075721 1.1075721 1.1828128 1.2506706 1.2506706 :EIG00081: 1.2673945 1.3575350 1.4378025 1.4616539 1.4616539 :EIG00086: 1.5270188 1.5308884 1.5705268 1.5767399 1.5767399 :EIG00091: 1.6784805 1.6784805 1.6930332 1.7609136 1.8689537 :EIG00096: 1.9086290 1.9086290 1.9480655 1.9673960 1.9673960 :EIG00101: 1.9685536 1.9909532 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370263 0.421651 2.00000000 :BAN00039: 39 0.378770 0.441261 2.00000000 :BAN00040: 40 0.401098 0.443074 2.00000000 :BAN00041: 41 0.413605 0.460223 2.00000000 :BAN00042: 42 0.442319 0.496369 2.00000000 :BAN00043: 43 0.452402 0.529929 2.00000000 :BAN00044: 44 0.460537 0.547889 1.98168933 :BAN00045: 45 0.496312 0.558863 1.93248571 :BAN00046: 46 0.498293 0.558863 1.90559066 :BAN00047: 47 0.516090 0.658468 0.09586240 :BAN00048: 48 0.519635 0.681890 0.08437189 :BAN00049: 49 0.595365 0.754755 0.00000000 :BAN00050: 50 0.595822 0.754755 0.00000000 :BAN00051: 51 0.744211 0.835056 0.00000000 :BAN00052: 52 0.783142 0.836274 0.00000000 :BAN00053: 53 0.821931 0.841668 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049003 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2012 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1293 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.923940 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877424 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209041 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498882 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369485 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843138004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241832368 Ry :2S 001: 2S -59.165293958 Ry :2PP001: 2P* -50.867596958 Ry :2P 001: 2P -49.950166255 Ry :3S 001: 3S -5.834034454 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.323 0.000 0.000 -585.323 :1S 002: 1S -860.074049425 Ry :2S 002: 2S -108.206277592 Ry :2PP002: 2P* -96.562856695 Ry :2P 002: 2P -93.875569156 Ry :3S 002: 3S -12.963100821 Ry :3PP002: 3P* -9.052057648 Ry :3P 002: 3P -8.683005976 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545684949 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.861 0.000 0.000 -762.861 :1S 004: 1S -2844.676026729 Ry :2S 004: 2S -451.660196159 Ry :2PP004: 2P* -425.874504225 Ry :2P 004: 2P -395.509151413 Ry :3S 004: 3S -95.664994717 Ry :3PP004: 3P* -84.799037975 Ry :3P 004: 3P -78.880549346 Ry :3DD004: 3D* -59.858719711 Ry :3D 004: 3D -58.592560001 Ry :4S 004: 4S -18.370854316 Ry :4PP004: 4P* -14.374044175 Ry :4P 004: 4P -13.116280636 Ry :4DD004: 4D* -6.567860648 Ry :4D 004: 4D -6.349745235 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843735 0.000000 14883.130910 14888.974645 :RTO002: 2 39.260312 0.000000 34991.573139 35030.833451 :RTO003: 3 15.200764 0.000000 304.050002 319.250766 :RTO004: 4 321.194977 0.000000 350518.815275 350840.010252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4138628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212707 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469179 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213358 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000563 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000842 :DIS : CHARGE DISTANCE ( 0.0009039 for atom 1 spin 1) 0.0003350 :BIG check (qbig,qrms,qtot) 0.301D-03 0.338D-03 0.335D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.622D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.358D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.241D+01 :INFO : Block 5 0.219D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.0275 Expected 0.0849 Next 0.0813 All 1.0420 :INFO : Bounds 0.515D-01 0.200D+00 0.123D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 1.028 PRED 0.085 NEXT 0.081 :INFO : DMIXM and Projections 0.515D-01 0.813D-01 :DIRP : |BROYD|= 0.318D-04 |PRATT|= 0.135D-03 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.585D-03 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964897 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.847 0.000 0.000 155.847 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.847 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE802:802. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83582 *10**21 V / m**2 V20 TOT/SRF= 0.72384 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41791 0.00000 0.00000 -0.41791 0.00000 0.00000 0.00000 -0.41791 0.00000 0.00000 -0.41791 0.00000 0.00000 0.00000 0.83582 0.00000 0.00000 0.83582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94698 *10**21 V / m**2 V20 TOT/SRF= -1.68614 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97349 0.00000 0.00000 0.97349 0.00000 0.00000 0.00000 0.97349 0.00000 0.00000 0.97349 0.00000 0.00000 0.00000 -1.94698 0.00000 0.00000 -1.94698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08028 *10**21 V / m**2 V20 TOT/SRF= 0.93555 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 1.08028 0.00000 0.00000 1.08028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89550E-01 :EFG004: EFG = 3.39259 *10**21 V / m**2 V20 TOT/SRF= 2.93807 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69629 0.00000 0.00000 -1.69629 0.00000 0.00000 0.00000 -1.69629 0.00000 0.00000 -1.69629 0.00000 0.00000 0.00000 3.39259 0.00000 0.00000 3.39259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.186 0.000 0.000 741.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.239 0.000 0.000 884.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653688E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216089E-02 :DEN : DENSITY INTEGRALS = -19163.391345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28857 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04916 -0.28857 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451988 -3.3451988 -3.3410941 -3.3410941 -3.3352881 :EIG00006: -3.3344160 -1.9699098 -1.9696676 -1.9690882 -1.9690882 :EIG00011: -1.9690313 -1.9690313 -1.9689229 -1.9689031 -1.9680497 :EIG00016: -1.9680043 -1.7317509 -1.7150792 -0.7946467 -0.6965747 :EIG00021: -0.5455625 -0.5455625 -0.5190467 -0.5104995 -0.5104995 :EIG00026: -0.4259783 -0.2543449 -0.1731345 0.2467423 0.2829964 :EIG00031: 0.2857532 0.3036023 0.3036023 0.3386036 0.3386036 :EIG00036: 0.3438622 0.3944307 0.4135876 0.4135876 0.4139519 :EIG00041: 0.4139519 0.4919292 0.5299239 0.5305572 0.5573635 :EIG00046: 0.5573635 0.5723174 0.6798243 0.7547537 0.7547537 :EIG00051: 0.7580993 0.7831434 0.8342093 0.8354339 0.8365036 :EIG00056: 0.8477204 0.8477204 0.8567556 0.8567556 0.8585414 :EIG00061: 0.8619991 0.8665057 0.8665057 0.8738522 0.8823703 :EIG00066: 0.8823703 0.8997964 0.9360384 0.9629092 0.9929599 :EIG00071: 1.0102763 1.0599680 1.0797441 1.0869623 1.0869623 :EIG00076: 1.1075730 1.1075730 1.1828135 1.2506710 1.2506710 :EIG00081: 1.2673952 1.3575348 1.4378023 1.4616541 1.4616541 :EIG00086: 1.5270174 1.5308893 1.5705258 1.5767392 1.5767392 :EIG00091: 1.6784815 1.6784815 1.6930314 1.7609136 1.8689534 :EIG00096: 1.9086286 1.9086286 1.9480664 1.9673963 1.9673963 :EIG00101: 1.9685542 1.9909540 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370262 0.421653 2.00000000 :BAN00039: 39 0.378768 0.441259 2.00000000 :BAN00040: 40 0.401100 0.443071 2.00000000 :BAN00041: 41 0.413607 0.460220 2.00000000 :BAN00042: 42 0.442316 0.496366 2.00000000 :BAN00043: 43 0.452401 0.529926 2.00000000 :BAN00044: 44 0.460536 0.547888 1.98168866 :BAN00045: 45 0.496309 0.558860 1.93248802 :BAN00046: 46 0.498290 0.558860 1.90559044 :BAN00047: 47 0.516088 0.658467 0.09586204 :BAN00048: 48 0.519632 0.681890 0.08437084 :BAN00049: 49 0.595362 0.754754 0.00000000 :BAN00050: 50 0.595819 0.754754 0.00000000 :BAN00051: 51 0.744211 0.835059 0.00000000 :BAN00052: 52 0.783143 0.836277 0.00000000 :BAN00053: 53 0.821933 0.841670 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2012 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1293 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.923830 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877315 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421268 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209048 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498878 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369572 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843153475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241832355 Ry :2S 001: 2S -59.165294469 Ry :2PP001: 2P* -50.867597362 Ry :2P 001: 2P -49.950166669 Ry :3S 001: 3S -5.834037114 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.327 0.000 0.000 -585.327 :1S 002: 1S -860.074048573 Ry :2S 002: 2S -108.206277011 Ry :2PP002: 2P* -96.562856076 Ry :2P 002: 2P -93.875568543 Ry :3S 002: 3S -12.963100540 Ry :3PP002: 3P* -9.052057373 Ry :3P 002: 3P -8.683005707 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545682297 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.854 0.000 0.000 -762.854 :1S 004: 1S -2844.676023922 Ry :2S 004: 2S -451.660193311 Ry :2PP004: 2P* -425.874501387 Ry :2P 004: 2P -395.509148571 Ry :3S 004: 3S -95.664991816 Ry :3PP004: 3P* -84.799035075 Ry :3P 004: 3P -78.880546446 Ry :3DD004: 3D* -59.858716815 Ry :3D 004: 3D -58.592557105 Ry :4S 004: 4S -18.370851542 Ry :4PP004: 4P* -14.374041414 Ry :4P 004: 4P -13.116277890 Ry :4DD004: 4D* -6.567857940 Ry :4D 004: 4D -6.349742532 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843758 0.000000 14883.130667 14888.974425 :RTO002: 2 39.260312 0.000000 34991.573051 35030.833363 :RTO003: 3 15.200763 0.000000 304.050002 319.250765 :RTO004: 4 321.194929 0.000000 350518.815236 350840.010164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4138447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212681 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964897 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000585 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000876 :DIS : CHARGE DISTANCE ( 0.0009197 for atom 1 spin 1) 0.0003419 :BIG check (qbig,qrms,qtot) 0.307D-03 0.344D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.630D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.364D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.213D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 1.0150 Expected 0.0813 Next 0.0800 All 1.0162 :INFO : Bounds 0.507D-01 0.200D+00 0.125D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.855 RED 1.015 PRED 0.081 NEXT 0.080 :INFO : DMIXM and Projections 0.507D-01 0.800D-01 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.134D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.521D-04 |PRATT|= 0.585D-03 ANGLE= 54.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469157 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.859 0.000 0.000 155.859 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.385 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.859 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.859000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.385000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE803:803. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83588 *10**21 V / m**2 V20 TOT/SRF= 0.72390 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41794 0.00000 0.00000 -0.41794 0.00000 0.00000 0.00000 -0.41794 0.00000 0.00000 -0.41794 0.00000 0.00000 0.00000 0.83588 0.00000 0.00000 0.83588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94690 *10**21 V / m**2 V20 TOT/SRF= -1.68606 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97345 0.00000 0.00000 0.97345 0.00000 0.00000 0.00000 0.97345 0.00000 0.00000 0.97345 0.00000 0.00000 0.00000 -1.94690 0.00000 0.00000 -1.94690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08027 *10**21 V / m**2 V20 TOT/SRF= 0.93555 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 -0.54014 0.00000 0.00000 -0.54014 0.00000 0.00000 0.00000 1.08027 0.00000 0.00000 1.08027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89549E-01 :EFG004: EFG = 3.39244 *10**21 V / m**2 V20 TOT/SRF= 2.93794 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69622 0.00000 0.00000 -1.69622 0.00000 0.00000 0.00000 -1.69622 0.00000 0.00000 -1.69622 0.00000 0.00000 0.00000 3.39244 0.00000 0.00000 3.39244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.180 0.000 0.000 741.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.238 0.000 0.000 884.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653686E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216091E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216091E-02 :DEN : DENSITY INTEGRALS = -19163.391254 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28857 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04916 -0.28857 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451978 -3.3451978 -3.3410932 -3.3410932 -3.3352871 :EIG00006: -3.3344150 -1.9699098 -1.9696677 -1.9690883 -1.9690883 :EIG00011: -1.9690314 -1.9690314 -1.9689230 -1.9689031 -1.9680498 :EIG00016: -1.9680044 -1.7317517 -1.7150800 -0.7946475 -0.6965755 :EIG00021: -0.5455633 -0.5455633 -0.5190473 -0.5105003 -0.5105003 :EIG00026: -0.4259789 -0.2543445 -0.1731342 0.2467420 0.2829969 :EIG00031: 0.2857524 0.3036015 0.3036015 0.3386042 0.3386042 :EIG00036: 0.3438626 0.3944318 0.4135870 0.4135870 0.4139525 :EIG00041: 0.4139525 0.4919301 0.5299249 0.5305578 0.5573644 :EIG00046: 0.5573644 0.5723184 0.6798242 0.7547540 0.7547540 :EIG00051: 0.7580990 0.7831428 0.8342083 0.8354345 0.8365036 :EIG00056: 0.8477195 0.8477195 0.8567548 0.8567548 0.8585405 :EIG00061: 0.8619985 0.8665049 0.8665049 0.8738514 0.8823694 :EIG00066: 0.8823694 0.8997957 0.9360379 0.9629086 0.9929595 :EIG00071: 1.0102755 1.0599682 1.0797438 1.0869623 1.0869623 :EIG00076: 1.1075727 1.1075727 1.1828133 1.2506709 1.2506709 :EIG00081: 1.2673949 1.3575348 1.4378024 1.4616541 1.4616541 :EIG00086: 1.5270179 1.5308890 1.5705261 1.5767394 1.5767394 :EIG00091: 1.6784812 1.6784812 1.6930320 1.7609136 1.8689535 :EIG00096: 1.9086287 1.9086287 1.9480660 1.9673962 1.9673962 :EIG00101: 1.9685540 1.9909537 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370263 0.421652 2.00000000 :BAN00039: 39 0.378769 0.441260 2.00000000 :BAN00040: 40 0.401100 0.443072 2.00000000 :BAN00041: 41 0.413607 0.460221 2.00000000 :BAN00042: 42 0.442317 0.496367 2.00000000 :BAN00043: 43 0.452402 0.529927 2.00000000 :BAN00044: 44 0.460537 0.547889 1.98168888 :BAN00045: 45 0.496310 0.558861 1.93248719 :BAN00046: 46 0.498291 0.558861 1.90559048 :BAN00047: 47 0.516089 0.658467 0.09586220 :BAN00048: 48 0.519633 0.681890 0.08437125 :BAN00049: 49 0.595363 0.754754 0.00000000 :BAN00050: 50 0.595820 0.754754 0.00000000 :BAN00051: 51 0.744211 0.835058 0.00000000 :BAN00052: 52 0.783143 0.836276 0.00000000 :BAN00053: 53 0.821932 0.841669 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2012 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1293 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.923887 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877353 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209046 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498879 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369537 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843147670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241832635 Ry :2S 001: 2S -59.165294464 Ry :2PP001: 2P* -50.867597409 Ry :2P 001: 2P -49.950166711 Ry :3S 001: 3S -5.834036189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.325 0.000 0.000 -585.325 :1S 002: 1S -860.074048813 Ry :2S 002: 2S -108.206277168 Ry :2PP002: 2P* -96.562856244 Ry :2P 002: 2P -93.875568709 Ry :3S 002: 3S -12.963100637 Ry :3PP002: 3P* -9.052057468 Ry :3P 002: 3P -8.683005801 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545683147 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.854 0.000 0.000 -762.854 :1S 004: 1S -2844.676024835 Ry :2S 004: 2S -451.660194253 Ry :2PP004: 2P* -425.874502322 Ry :2P 004: 2P -395.509149509 Ry :3S 004: 3S -95.664992800 Ry :3PP004: 3P* -84.799036058 Ry :3P 004: 3P -78.880547429 Ry :3DD004: 3D* -59.858717794 Ry :3D 004: 3D -58.592558085 Ry :4S 004: 4S -18.370852506 Ry :4PP004: 4P* -14.374042375 Ry :4P 004: 4P -13.116278847 Ry :4DD004: 4D* -6.567858885 Ry :4D 004: 4D -6.349743476 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843750 0.000000 14883.130765 14888.974514 :RTO002: 2 39.260312 0.000000 34991.573087 35030.833399 :RTO003: 3 15.200763 0.000000 304.050002 319.250765 :RTO004: 4 321.194946 0.000000 350518.815248 350840.010194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4138513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212689 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469157 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000579 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000864 :DIS : CHARGE DISTANCE ( 0.0009140 for atom 1 spin 1) 0.0003394 :BIG check (qbig,qrms,qtot) 0.305D-03 0.342D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.627D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.362D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.9943 Expected 0.0800 Next 0.0591 All 0.9940 :INFO : Bounds 0.510D-01 0.200D+00 0.169D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 0.994 PRED 0.080 NEXT 0.059 :INFO : DMIXM and Projections 0.510D-01 0.591D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.134D-03 ANGLE= 140.3 DEGREES :DIRB : |BROYD|= 0.798D-03 |PRATT|= 0.585D-03 ANGLE= 130.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469081 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234575 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213335 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.855 0.000 0.000 155.855 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.855 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.855000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE804:804. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83705 *10**21 V / m**2 V20 TOT/SRF= 0.72490 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41852 0.00000 0.00000 -0.41852 0.00000 0.00000 0.00000 -0.41852 0.00000 0.00000 -0.41852 0.00000 0.00000 0.00000 0.83705 0.00000 0.00000 0.83705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94821 *10**21 V / m**2 V20 TOT/SRF= -1.68720 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97411 0.00000 0.00000 0.97411 0.00000 0.00000 0.00000 0.97411 0.00000 0.00000 0.97411 0.00000 0.00000 0.00000 -1.94821 0.00000 0.00000 -1.94821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08023 *10**21 V / m**2 V20 TOT/SRF= 0.93551 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54012 0.00000 0.00000 -0.54012 0.00000 0.00000 0.00000 -0.54012 0.00000 0.00000 -0.54012 0.00000 0.00000 0.00000 1.08023 0.00000 0.00000 1.08023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89549E-01 :EFG004: EFG = 3.39317 *10**21 V / m**2 V20 TOT/SRF= 2.93858 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69659 0.00000 0.00000 -1.69659 0.00000 0.00000 0.00000 -1.69659 0.00000 0.00000 -1.69659 0.00000 0.00000 0.00000 3.39317 0.00000 0.00000 3.39317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.051 0.000 0.000 741.051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.479 0.000 0.000 884.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653694E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653694E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216078E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216078E-02 :DEN : DENSITY INTEGRALS = -19163.390955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04916 -0.28858 -0.76059 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452014 -3.3452014 -3.3410968 -3.3410968 -3.3352988 :EIG00006: -3.3344267 -1.9699076 -1.9696654 -1.9690857 -1.9690857 :EIG00011: -1.9690287 -1.9690287 -1.9689207 -1.9689008 -1.9680471 :EIG00016: -1.9680016 -1.7317522 -1.7150804 -0.7946502 -0.6965795 :EIG00021: -0.5455640 -0.5455640 -0.5190478 -0.5105007 -0.5105007 :EIG00026: -0.4259803 -0.2543427 -0.1731317 0.2467404 0.2829959 :EIG00031: 0.2857497 0.3035988 0.3035988 0.3386019 0.3386019 :EIG00036: 0.3438612 0.3944304 0.4135832 0.4135832 0.4139519 :EIG00041: 0.4139519 0.4919227 0.5299222 0.5305523 0.5573606 :EIG00046: 0.5573606 0.5723166 0.6798245 0.7547526 0.7547526 :EIG00051: 0.7580981 0.7831430 0.8342075 0.8354339 0.8365042 :EIG00056: 0.8477192 0.8477192 0.8567549 0.8567549 0.8585408 :EIG00061: 0.8619988 0.8665048 0.8665048 0.8738511 0.8823691 :EIG00066: 0.8823691 0.8997956 0.9360369 0.9629080 0.9929588 :EIG00071: 1.0102750 1.0599669 1.0797431 1.0869623 1.0869623 :EIG00076: 1.1075723 1.1075723 1.1828118 1.2506707 1.2506707 :EIG00081: 1.2673937 1.3575349 1.4378031 1.4616544 1.4616544 :EIG00086: 1.5270190 1.5308888 1.5705281 1.5767392 1.5767392 :EIG00091: 1.6784805 1.6784805 1.6930317 1.7609135 1.8689527 :EIG00096: 1.9086293 1.9086293 1.9480659 1.9673962 1.9673962 :EIG00101: 1.9685543 1.9909528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370261 0.421649 2.00000000 :BAN00039: 39 0.378768 0.441255 2.00000000 :BAN00040: 40 0.401096 0.443068 2.00000000 :BAN00041: 41 0.413603 0.460218 2.00000000 :BAN00042: 42 0.442313 0.496359 2.00000000 :BAN00043: 43 0.452401 0.529925 2.00000000 :BAN00044: 44 0.460536 0.547884 1.98169314 :BAN00045: 45 0.496306 0.558857 1.93249144 :BAN00046: 46 0.498287 0.558857 1.90559776 :BAN00047: 47 0.516087 0.658465 0.09585759 :BAN00048: 48 0.519629 0.681890 0.08436311 :BAN00049: 49 0.595359 0.754753 0.00000000 :BAN00050: 50 0.595816 0.754753 0.00000000 :BAN00051: 51 0.744210 0.835057 0.00000000 :BAN00052: 52 0.783143 0.836275 0.00000000 :BAN00053: 53 0.821932 0.841669 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2013 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1293 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.921252 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877189 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421276 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209020 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498872 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369719 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843284428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241833367 Ry :2S 001: 2S -59.165299718 Ry :2PP001: 2P* -50.867602086 Ry :2P 001: 2P -49.950171441 Ry :3S 001: 3S -5.834042779 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.249 0.000 0.000 -585.249 :1S 002: 1S -860.074050621 Ry :2S 002: 2S -108.206278094 Ry :2PP002: 2P* -96.562857380 Ry :2P 002: 2P -93.875569819 Ry :3S 002: 3S -12.963098197 Ry :3PP002: 3P* -9.052055012 Ry :3P 002: 3P -8.683003286 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545689419 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.055 0.000 0.000 -763.055 :1S 004: 1S -2844.676026659 Ry :2S 004: 2S -451.660195615 Ry :2PP004: 2P* -425.874503782 Ry :2P 004: 2P -395.509150934 Ry :3S 004: 3S -95.664993380 Ry :3PP004: 3P* -84.799036675 Ry :3P 004: 3P -78.880548012 Ry :3DD004: 3D* -59.858718476 Ry :3D 004: 3D -58.592558753 Ry :4S 004: 4S -18.370852623 Ry :4PP004: 4P* -14.374042497 Ry :4P 004: 4P -13.116278968 Ry :4DD004: 4D* -6.567859023 Ry :4D 004: 4D -6.349743614 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843765 0.000000 14883.129869 14888.973634 :RTO002: 2 39.260243 0.000000 34991.572555 35030.832798 :RTO003: 3 15.200774 0.000000 304.050007 319.250780 :RTO004: 4 321.194860 0.000000 350518.815167 350840.010027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4137853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230954 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469081 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234575 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213335 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000494 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000917 :DIS : CHARGE DISTANCE ( 0.0009636 for atom 1 spin 1) 0.0003570 :BIG check (qbig,qrms,qtot) 0.321D-03 0.361D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.656D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.390D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.229D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 1.0626 Expected 0.0591 Next 0.0554 All 1.0767 :INFO : Bounds 0.473D-01 0.200D+00 0.180D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 1.063 PRED 0.059 NEXT 0.055 :INFO : DMIXM and Projections 0.473D-01 0.554D-01 :DIRP : |BROYD|= 0.795D-04 |PRATT|= 0.130D-03 ANGLE= 159.1 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.585D-03 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213332 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964896 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.802 0.000 0.000 155.802 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.424 0.000 0.000 121.424 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.802 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.424 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.424000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE805:805. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55268E+00 :EFG001: EFG = 0.83638 *10**21 V / m**2 V20 TOT/SRF= 0.72432 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41819 0.00000 0.00000 -0.41819 0.00000 0.00000 0.00000 -0.41819 0.00000 0.00000 -0.41819 0.00000 0.00000 0.00000 0.83638 0.00000 0.00000 0.83638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94924 *10**21 V / m**2 V20 TOT/SRF= -1.68809 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97462 0.00000 0.00000 0.97462 0.00000 0.00000 0.00000 0.97462 0.00000 0.00000 0.97462 0.00000 0.00000 0.00000 -1.94924 0.00000 0.00000 -1.94924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08023 *10**21 V / m**2 V20 TOT/SRF= 0.93551 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54012 0.00000 0.00000 -0.54012 0.00000 0.00000 0.00000 -0.54012 0.00000 0.00000 -0.54012 0.00000 0.00000 0.00000 1.08023 0.00000 0.00000 1.08023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89551E-01 :EFG004: EFG = 3.39368 *10**21 V / m**2 V20 TOT/SRF= 2.93902 0.01177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69684 0.00000 0.00000 -1.69684 0.00000 0.00000 0.00000 -1.69684 0.00000 0.00000 -1.69684 0.00000 0.00000 0.00000 3.39368 0.00000 0.00000 3.39368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.103 0.000 0.000 741.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.499 0.000 0.000 884.499 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653697E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216073E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216073E-02 :DEN : DENSITY INTEGRALS = -19163.390758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63651 0.19779 -0.83430 v5,v5c,v5x -1.04917 -0.28858 -0.76058 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452079 -3.3452079 -3.3411034 -3.3411034 -3.3353039 :EIG00006: -3.3344318 -1.9699085 -1.9696664 -1.9690864 -1.9690864 :EIG00011: -1.9690295 -1.9690295 -1.9689217 -1.9689018 -1.9680478 :EIG00016: -1.9680023 -1.7317503 -1.7150786 -0.7946481 -0.6965771 :EIG00021: -0.5455619 -0.5455619 -0.5190464 -0.5104987 -0.5104987 :EIG00026: -0.4259789 -0.2543445 -0.1731328 0.2467411 0.2829938 :EIG00031: 0.2857521 0.3036008 0.3036008 0.3385990 0.3385990 :EIG00036: 0.3438586 0.3944242 0.4135847 0.4135847 0.4139489 :EIG00041: 0.4139489 0.4919180 0.5299153 0.5305490 0.5573563 :EIG00046: 0.5573563 0.5723102 0.6798246 0.7547508 0.7547508 :EIG00051: 0.7580984 0.7831441 0.8342092 0.8354304 0.8365038 :EIG00056: 0.8477209 0.8477209 0.8567563 0.8567563 0.8585424 :EIG00061: 0.8619997 0.8665061 0.8665061 0.8738525 0.8823706 :EIG00066: 0.8823706 0.8997978 0.9360373 0.9629094 0.9929592 :EIG00071: 1.0102772 1.0599657 1.0797440 1.0869620 1.0869620 :EIG00076: 1.1075729 1.1075729 1.1828124 1.2506709 1.2506709 :EIG00081: 1.2673941 1.3575341 1.4378027 1.4616544 1.4616544 :EIG00086: 1.5270168 1.5308898 1.5705270 1.5767380 1.5767380 :EIG00091: 1.6784815 1.6784815 1.6930289 1.7609131 1.8689521 :EIG00096: 1.9086287 1.9086287 1.9480667 1.9673964 1.9673964 :EIG00101: 1.9685547 1.9909528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370259 0.421651 2.00000000 :BAN00039: 39 0.378764 0.441251 2.00000000 :BAN00040: 40 0.401098 0.443063 2.00000000 :BAN00041: 41 0.413604 0.460212 2.00000000 :BAN00042: 42 0.442309 0.496354 2.00000000 :BAN00043: 43 0.452399 0.529918 2.00000000 :BAN00044: 44 0.460535 0.547881 1.98169119 :BAN00045: 45 0.496300 0.558853 1.93249435 :BAN00046: 46 0.498282 0.558853 1.90559515 :BAN00047: 47 0.516083 0.658463 0.09585739 :BAN00048: 48 0.519624 0.681889 0.08436191 :BAN00049: 49 0.595353 0.754751 0.00000000 :BAN00050: 50 0.595811 0.754751 0.00000000 :BAN00051: 51 0.744208 0.835059 0.00000000 :BAN00052: 52 0.783144 0.836277 0.00000000 :BAN00053: 53 0.821933 0.841670 0.00000000 Energy to separate low and high energystates: 0.16833 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04187 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2013 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1294 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.921594 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4683 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.876986 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3733 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209024 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498867 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369882 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843411861 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241834015 Ry :2S 001: 2S -59.165302585 Ry :2PP001: 2P* -50.867604632 Ry :2P 001: 2P -49.950174017 Ry :3S 001: 3S -5.834048808 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.270 0.000 0.000 -585.270 :1S 002: 1S -860.074052755 Ry :2S 002: 2S -108.206280033 Ry :2PP002: 2P* -96.562859374 Ry :2P 002: 2P -93.875571806 Ry :3S 002: 3S -12.963099069 Ry :3PP002: 3P* -9.052055877 Ry :3P 002: 3P -8.683004131 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545687568 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.071 0.000 0.000 -763.071 :1S 004: 1S -2844.676027379 Ry :2S 004: 2S -451.660196011 Ry :2PP004: 2P* -425.874504248 Ry :2P 004: 2P -395.509151376 Ry :3S 004: 3S -95.664993152 Ry :3PP004: 3P* -84.799036479 Ry :3P 004: 3P -78.880547781 Ry :3DD004: 3D* -59.858718334 Ry :3D 004: 3D -58.592558600 Ry :4S 004: 4S -18.370851619 Ry :4PP004: 4P* -14.374041467 Ry :4P 004: 4P -13.116277898 Ry :4DD004: 4D* -6.567857882 Ry :4D 004: 4D -6.349742460 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843796 0.000000 14883.129699 14888.973494 :RTO002: 2 39.260246 0.000000 34991.572440 35030.832686 :RTO003: 3 15.200774 0.000000 304.050008 319.250781 :RTO004: 4 321.194854 0.000000 350518.815249 350840.010103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4137394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212730 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963563 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213332 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964896 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003360 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000513 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000952 :DIS : CHARGE DISTANCE ( 0.0010000 for atom 1 spin 1) 0.0003707 :BIG check (qbig,qrms,qtot) 0.333D-03 0.375D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10885 DISTAN 0.678D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.405D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.227D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 1.0358 Expected 0.0554 Next 0.0515 All 1.0381 :INFO : Bounds 0.456D-01 0.200D+00 0.194D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 1.036 PRED 0.055 NEXT 0.052 :INFO : DMIXM and Projections 0.456D-01 0.515D-01 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.130D-03 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.585D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213342 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.833 0.000 0.000 155.833 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.833 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.833000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE806:806. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55270E+00 :EFG001: EFG = 0.84039 *10**21 V / m**2 V20 TOT/SRF= 0.72780 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42019 0.00000 0.00000 -0.42019 0.00000 0.00000 0.00000 -0.42019 0.00000 0.00000 -0.42019 0.00000 0.00000 0.00000 0.84039 0.00000 0.00000 0.84039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94374 *10**21 V / m**2 V20 TOT/SRF= -1.68333 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97187 0.00000 0.00000 0.97187 0.00000 0.00000 0.00000 0.97187 0.00000 0.00000 0.97187 0.00000 0.00000 0.00000 -1.94374 0.00000 0.00000 -1.94374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.08021 *10**21 V / m**2 V20 TOT/SRF= 0.93549 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54010 0.00000 0.00000 -0.54010 0.00000 0.00000 0.00000 -0.54010 0.00000 0.00000 -0.54010 0.00000 0.00000 0.00000 1.08021 0.00000 0.00000 1.08021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89538E-01 :EFG004: EFG = 3.39088 *10**21 V / m**2 V20 TOT/SRF= 2.93659 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69544 0.00000 0.00000 -1.69544 0.00000 0.00000 0.00000 -1.69544 0.00000 0.00000 -1.69544 0.00000 0.00000 0.00000 3.39088 0.00000 0.00000 3.39088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.813 0.000 0.000 740.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.455 0.000 0.000 884.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980483E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653684E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216101E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216101E-02 :DEN : DENSITY INTEGRALS = -19163.391530 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04912 -0.28854 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63479 v5,v5c,v5x 0.33440 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451711 -3.3451711 -3.3410665 -3.3410665 -3.3352771 :EIG00006: -3.3344050 -1.9699039 -1.9696618 -1.9690829 -1.9690829 :EIG00011: -1.9690260 -1.9690260 -1.9689172 -1.9688973 -1.9680446 :EIG00016: -1.9679992 -1.7317615 -1.7150895 -0.7946614 -0.6965919 :EIG00021: -0.5455744 -0.5455744 -0.5190552 -0.5105109 -0.5105109 :EIG00026: -0.4259876 -0.2543338 -0.1731262 0.2467362 0.2830052 :EIG00031: 0.2857372 0.3035880 0.3035880 0.3386155 0.3386155 :EIG00036: 0.3438734 0.3944599 0.4135752 0.4135752 0.4139656 :EIG00041: 0.4139656 0.4919434 0.5299541 0.5305668 0.5573800 :EIG00046: 0.5573800 0.5723467 0.6798242 0.7547608 0.7547608 :EIG00051: 0.7580961 0.7831373 0.8341983 0.8354503 0.8365059 :EIG00056: 0.8477105 0.8477105 0.8567475 0.8567475 0.8585324 :EIG00061: 0.8619939 0.8664976 0.8664976 0.8738436 0.8823606 :EIG00066: 0.8823606 0.8997851 0.9360337 0.9629007 0.9929561 :EIG00071: 1.0102643 1.0599719 1.0797384 1.0869638 1.0869638 :EIG00076: 1.1075694 1.1075694 1.1828084 1.2506697 1.2506697 :EIG00081: 1.2673912 1.3575386 1.4378054 1.4616541 1.4616541 :EIG00086: 1.5270295 1.5308835 1.5705339 1.5767449 1.5767449 :EIG00091: 1.6784753 1.6784753 1.6930448 1.7609154 1.8689552 :EIG00096: 1.9086322 1.9086322 1.9480622 1.9673950 1.9673950 :EIG00101: 1.9685520 1.9909520 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370271 0.421640 2.00000000 :BAN00039: 39 0.378785 0.441275 2.00000000 :BAN00040: 40 0.401087 0.443089 2.00000000 :BAN00041: 41 0.413595 0.460244 2.00000000 :BAN00042: 42 0.442336 0.496380 2.00000000 :BAN00043: 43 0.452406 0.529957 2.00000000 :BAN00044: 44 0.460541 0.547896 1.98170266 :BAN00045: 45 0.496335 0.558876 1.93247738 :BAN00046: 46 0.498310 0.558876 1.90560982 :BAN00047: 47 0.516109 0.658476 0.09585679 :BAN00048: 48 0.519651 0.681892 0.08436660 :BAN00049: 49 0.595384 0.754761 0.00000000 :BAN00050: 50 0.595841 0.754761 0.00000000 :BAN00051: 51 0.744217 0.835050 0.00000000 :BAN00052: 52 0.783137 0.836266 0.00000000 :BAN00053: 53 0.821926 0.841660 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2011 0.0260 2.1174 4.3041 0.0000 1.3119 1.2910 1.1581 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1292 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.919107 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.878128 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208992 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498895 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369013 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842753074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241827809 Ry :2S 001: 2S -59.165285797 Ry :2PP001: 2P* -50.867589401 Ry :2P 001: 2P -49.950158643 Ry :3S 001: 3S -5.834015442 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.155 0.000 0.000 -585.155 :1S 002: 1S -860.074044202 Ry :2S 002: 2S -108.206271943 Ry :2PP002: 2P* -96.562851102 Ry :2P 002: 2P -93.875563557 Ry :3S 002: 3S -12.963095147 Ry :3PP002: 3P* -9.052051979 Ry :3P 002: 3P -8.683000312 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545700462 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.038 0.000 0.000 -763.038 :1S 004: 1S -2844.676026916 Ry :2S 004: 2S -451.660197000 Ry :2PP004: 2P* -425.874504924 Ry :2P 004: 2P -395.509152162 Ry :3S 004: 3S -95.664996965 Ry :3PP004: 3P* -84.799040149 Ry :3P 004: 3P -78.880551605 Ry :3DD004: 3D* -59.858721757 Ry :3D 004: 3D -58.592562076 Ry :4S 004: 4S -18.370858969 Ry :4PP004: 4P* -14.374048937 Ry :4P 004: 4P -13.116285549 Ry :4DD004: 4D* -6.567865861 Ry :4D 004: 4D -6.349750498 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843620 0.000000 14883.130503 14888.974123 :RTO002: 2 39.260226 0.000000 34991.572996 35030.833222 :RTO003: 3 15.200777 0.000000 304.050003 319.250780 :RTO004: 4 321.194909 0.000000 350518.814877 350840.009786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0480349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213342 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002671 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000761 :DIS : CHARGE DISTANCE ( 0.0008012 for atom 1 spin 1) 0.0002956 :BIG check (qbig,qrms,qtot) 0.267D-03 0.300D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.561D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.325D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.226D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.8148 Expected 0.0515 Next 0.0630 All 0.8037 :INFO : Bounds 0.567D-01 0.200D+00 0.159D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 0.815 PRED 0.052 NEXT 0.063 :INFO : DMIXM and Projections 0.567D-01 0.630D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.133D-03 ANGLE= 18.6 DEGREES :DIRB : |BROYD|= 0.364D-03 |PRATT|= 0.585D-03 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213350 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964921 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446587 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.658 0.000 0.000 155.658 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.417 0.000 0.000 121.417 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.658 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.417 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.658000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.417000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE807:807. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55271E+00 :EFG001: EFG = 0.84133 *10**21 V / m**2 V20 TOT/SRF= 0.72861 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42066 0.00000 0.00000 -0.42066 0.00000 0.00000 0.00000 -0.42066 0.00000 0.00000 -0.42066 0.00000 0.00000 0.00000 0.84133 0.00000 0.00000 0.84133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94235 *10**21 V / m**2 V20 TOT/SRF= -1.68212 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97117 0.00000 0.00000 0.97117 0.00000 0.00000 0.00000 0.97117 0.00000 0.00000 0.97117 0.00000 0.00000 0.00000 -1.94235 0.00000 0.00000 -1.94235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63875E+00 :EFG003: EFG = 1.08018 *10**21 V / m**2 V20 TOT/SRF= 0.93546 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54009 0.00000 0.00000 -0.54009 0.00000 0.00000 0.00000 -0.54009 0.00000 0.00000 -0.54009 0.00000 0.00000 0.00000 1.08018 0.00000 0.00000 1.08018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89536E-01 :EFG004: EFG = 3.39019 *10**21 V / m**2 V20 TOT/SRF= 2.93599 0.01176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69509 0.00000 0.00000 -1.69509 0.00000 0.00000 0.00000 -1.69509 0.00000 0.00000 -1.69509 0.00000 0.00000 0.00000 3.39019 0.00000 0.00000 3.39019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.776 0.000 0.000 740.776 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.449 0.000 0.000 884.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653685E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216109E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216109E-02 :DEN : DENSITY INTEGRALS = -19163.391534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63652 0.19777 -0.83430 v5,v5c,v5x -1.04911 -0.28853 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451636 -3.3451636 -3.3410589 -3.3410589 -3.3352721 :EIG00006: -3.3344000 -1.9699042 -1.9696620 -1.9690834 -1.9690834 :EIG00011: -1.9690265 -1.9690265 -1.9689175 -1.9688976 -1.9680452 :EIG00016: -1.9679998 -1.7317637 -1.7150917 -0.7946637 -0.6965945 :EIG00021: -0.5455769 -0.5455769 -0.5190570 -0.5105134 -0.5105134 :EIG00026: -0.4259893 -0.2543319 -0.1731253 0.2467354 0.2830072 :EIG00031: 0.2857344 0.3035856 0.3035856 0.3386186 0.3386186 :EIG00036: 0.3438764 0.3944672 0.4135735 0.4135735 0.4139687 :EIG00041: 0.4139687 0.4919483 0.5299621 0.5305702 0.5573845 :EIG00046: 0.5573845 0.5723543 0.6798241 0.7547625 0.7547625 :EIG00051: 0.7580955 0.7831359 0.8341960 0.8354542 0.8365062 :EIG00056: 0.8477082 0.8477082 0.8567456 0.8567456 0.8585302 :EIG00061: 0.8619926 0.8664958 0.8664958 0.8738417 0.8823585 :EIG00066: 0.8823585 0.8997826 0.9360328 0.9628990 0.9929554 :EIG00071: 1.0102617 1.0599730 1.0797372 1.0869641 1.0869641 :EIG00076: 1.1075686 1.1075686 1.1828075 1.2506694 1.2506694 :EIG00081: 1.2673906 1.3575395 1.4378057 1.4616539 1.4616539 :EIG00086: 1.5270319 1.5308821 1.5705350 1.5767462 1.5767462 :EIG00091: 1.6784740 1.6784740 1.6930477 1.7609158 1.8689557 :EIG00096: 1.9086328 1.9086328 1.9480613 1.9673945 1.9673945 :EIG00101: 1.9685513 1.9909518 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370274 0.421638 2.00000000 :BAN00039: 39 0.378789 0.441280 2.00000000 :BAN00040: 40 0.401086 0.443094 2.00000000 :BAN00041: 41 0.413593 0.460251 2.00000000 :BAN00042: 42 0.442341 0.496385 2.00000000 :BAN00043: 43 0.452407 0.529965 2.00000000 :BAN00044: 44 0.460542 0.547898 1.98170324 :BAN00045: 45 0.496342 0.558881 1.93247071 :BAN00046: 46 0.498315 0.558881 1.90560738 :BAN00047: 47 0.516115 0.658479 0.09585371 :BAN00048: 48 0.519657 0.681892 0.08436495 :BAN00049: 49 0.595390 0.754763 0.00000000 :BAN00050: 50 0.595848 0.754763 0.00000000 :BAN00051: 51 0.744218 0.835048 0.00000000 :BAN00052: 52 0.783136 0.836264 0.00000000 :BAN00053: 53 0.821925 0.841658 0.00000000 Energy to separate low and high energystates: 0.16835 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04190 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3119 1.2909 1.1580 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3962 6.1291 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.918401 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.878368 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421295 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208990 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498900 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368832 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842645568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241826411 Ry :2S 001: 2S -59.165282496 Ry :2PP001: 2P* -50.867586388 Ry :2P 001: 2P -49.950155603 Ry :3S 001: 3S -5.834008760 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.147 0.000 0.000 -585.147 :1S 002: 1S -860.074044973 Ry :2S 002: 2S -108.206272482 Ry :2PP002: 2P* -96.562851668 Ry :2P 002: 2P -93.875564119 Ry :3S 002: 3S -12.963095642 Ry :3PP002: 3P* -9.052052469 Ry :3P 002: 3P -8.683000800 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545702486 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.034 0.000 0.000 -763.034 :1S 004: 1S -2844.676028197 Ry :2S 004: 2S -451.660198356 Ry :2PP004: 2P* -425.874506263 Ry :2P 004: 2P -395.509153507 Ry :3S 004: 3S -95.664998486 Ry :3PP004: 3P* -84.799041661 Ry :3P 004: 3P -78.880553127 Ry :3DD004: 3D* -59.858723254 Ry :3D 004: 3D -58.592563576 Ry :4S 004: 4S -18.370860772 Ry :4PP004: 4P* -14.374050752 Ry :4P 004: 4P -13.116287381 Ry :4DD004: 4D* -6.567867728 Ry :4D 004: 4D -6.349752370 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843584 0.000000 14883.130627 14888.974212 :RTO002: 2 39.260231 0.000000 34991.573100 35030.833331 :RTO003: 3 15.200776 0.000000 304.050002 319.250778 :RTO004: 4 321.194928 0.000000 350518.814862 350840.009790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4140386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479875 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212949 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234444 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213350 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964921 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000370 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0007596 for atom 1 spin 1) 0.0002804 :BIG check (qbig,qrms,qtot) 0.253D-03 0.284D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10897 DISTAN 0.532D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.239D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9482 Expected 0.0630 Next 0.0712 All 0.9473 :INFO : Bounds 0.599D-01 0.200D+00 0.140D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.051 RED 0.948 PRED 0.063 NEXT 0.071 :INFO : DMIXM and Projections 0.599D-01 0.712D-01 :DIRP : |BROYD|= 0.190D-02 |PRATT|= 0.141D-03 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.644D-02 |PRATT|= 0.587D-03 ANGLE= 46.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.629 0.000 0.000 155.629 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.415 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.629 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.629000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.415000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE808:808. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85650 *10**21 V / m**2 V20 TOT/SRF= 0.74175 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42825 0.00000 0.00000 -0.42825 0.00000 0.00000 0.00000 -0.42825 0.00000 0.00000 -0.42825 0.00000 0.00000 0.00000 0.85650 0.00000 0.00000 0.85650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91877 *10**21 V / m**2 V20 TOT/SRF= -1.66171 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95939 0.00000 0.00000 0.95939 0.00000 0.00000 0.00000 0.95939 0.00000 0.00000 0.95939 0.00000 0.00000 0.00000 -1.91877 0.00000 0.00000 -1.91877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07965 *10**21 V / m**2 V20 TOT/SRF= 0.93500 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53983 0.00000 0.00000 -0.53983 0.00000 0.00000 0.00000 -0.53983 0.00000 0.00000 -0.53983 0.00000 0.00000 0.00000 1.07965 0.00000 0.00000 1.07965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37805 *10**21 V / m**2 V20 TOT/SRF= 2.92548 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68903 0.00000 0.00000 -1.68903 0.00000 0.00000 0.00000 -1.68903 0.00000 0.00000 -1.68903 0.00000 0.00000 0.00000 3.37805 0.00000 0.00000 3.37805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.227 0.000 0.000 740.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.363 0.000 0.000 884.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653690E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216250E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216250E-02 :DEN : DENSITY INTEGRALS = -19163.391064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450279 -3.3450279 -3.3409231 -3.3409231 -3.3351774 :EIG00006: -3.3343053 -1.9699100 -1.9696678 -1.9690940 -1.9690940 :EIG00011: -1.9690371 -1.9690371 -1.9689239 -1.9689040 -1.9680576 :EIG00016: -1.9680121 -1.7318059 -1.7151335 -0.7947085 -0.6966431 :EIG00021: -0.5456233 -0.5456233 -0.5190902 -0.5105594 -0.5105594 :EIG00026: -0.4260212 -0.2542999 -0.1731086 0.2467187 0.2830444 :EIG00031: 0.2856841 0.3035419 0.3035419 0.3386754 0.3386754 :EIG00036: 0.3439292 0.3945965 0.4135421 0.4135421 0.4140245 :EIG00041: 0.4140245 0.4920390 0.5301044 0.5306333 0.5574679 :EIG00046: 0.5574679 0.5724881 0.6798209 0.7547954 0.7547954 :EIG00051: 0.7580849 0.7831083 0.8341518 0.8355244 0.8365097 :EIG00056: 0.8476647 0.8476647 0.8567086 0.8567086 0.8584886 :EIG00061: 0.8619671 0.8664594 0.8664594 0.8738046 0.8823160 :EIG00066: 0.8823160 0.8997356 0.9360144 0.9628659 0.9929404 :EIG00071: 1.0102136 1.0599926 1.0797163 1.0869685 1.0869685 :EIG00076: 1.1075537 1.1075537 1.1827918 1.2506631 1.2506631 :EIG00081: 1.2673790 1.3575536 1.4378118 1.4616493 1.4616493 :EIG00086: 1.5270741 1.5308577 1.5705551 1.5767683 1.5767683 :EIG00091: 1.6784501 1.6784501 1.6931005 1.7609224 1.8689644 :EIG00096: 1.9086427 1.9086427 1.9480440 1.9673866 1.9673866 :EIG00101: 1.9685390 1.9909473 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421619 2.00000000 :BAN00039: 39 0.378862 0.441366 2.00000000 :BAN00040: 40 0.401050 0.443185 2.00000000 :BAN00041: 41 0.413561 0.460367 2.00000000 :BAN00042: 42 0.442436 0.496478 2.00000000 :BAN00043: 43 0.452430 0.530107 2.00000000 :BAN00044: 44 0.460560 0.547949 1.98173845 :BAN00045: 45 0.496469 0.558962 1.93239856 :BAN00046: 46 0.498414 0.558962 1.90564108 :BAN00047: 47 0.516211 0.658524 0.09583990 :BAN00048: 48 0.519755 0.681900 0.08437192 :BAN00049: 49 0.595502 0.754795 0.00000000 :BAN00050: 50 0.595958 0.754795 0.00000000 :BAN00051: 51 0.744246 0.835010 0.00000000 :BAN00052: 52 0.783108 0.836221 0.00000000 :BAN00053: 53 0.821895 0.841617 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2002 0.0260 2.1174 4.3040 0.0000 1.3118 1.2906 1.1579 2.4399 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1283 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.907769 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.882693 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208930 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499009 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3277 0.3641 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365707 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840766632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7473464526 = 26.2125607496 sum_i Sigma_oo(i)*n(i)/2= 82.1241470405 *n/2= 82.1319792988 :EORB -0.64452919686 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241789004 Ry :2S 001: 2S -59.165214783 Ry :2PP001: 2P* -50.867523280 Ry :2P 001: 2P -49.950092069 Ry :3S 001: 3S -5.833886938 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.062 0.000 0.000 -585.062 :1S 002: 1S -860.074060831 Ry :2S 002: 2S -108.206283957 Ry :2PP002: 2P* -96.562863637 Ry :2P 002: 2P -93.875576017 Ry :3S 002: 3S -12.963106020 Ry :3PP002: 3P* -9.052062749 Ry :3P 002: 3P -8.683011049 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545744059 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.982 0.000 0.000 -762.982 :1S 004: 1S -2844.676059587 Ry :2S 004: 2S -451.660230696 Ry :2PP004: 2P* -425.874538391 Ry :2P 004: 2P -395.509185709 Ry :3S 004: 3S -95.665032901 Ry :3PP004: 3P* -84.799075968 Ry :3P 004: 3P -78.880587556 Ry :3DD004: 3D* -59.858757369 Ry :3D 004: 3D -58.592597731 Ry :4S 004: 4S -18.370898379 Ry :4PP004: 4P* -14.374088485 Ry :4P 004: 4P -13.116325295 Ry :4DD004: 4D* -6.567905994 Ry :4D 004: 4D -6.349790697 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842945 0.000000 14883.133226 14888.976172 :RTO002: 2 39.260346 0.000000 34991.575056 35030.835403 :RTO003: 3 15.200769 0.000000 304.049991 319.250760 :RTO004: 4 321.195419 0.000000 350518.814859 350840.010278 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233995 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213488 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213491 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000152 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0000220 for atom 4 spin 1) 0.0000185 :BIG check (qbig,qrms,qtot) 0.735D-05 0.132D-04 0.185D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10927 DISTAN 0.669D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.171D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.199D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.0972 Expected 0.0712 Next 0.9611 All 0.0611 :INFO : Bounds 0.120D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.798 RED 0.097 PRED 0.071 NEXT 0.961 :INFO : DMIXM and Projections 0.104D+00 0.961D+00 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.288D-04 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.887D-04 |PRATT|= 0.620D-04 ANGLE= 10.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.165 0.000 0.000 155.165 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.381 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.165 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.381000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE809:809. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85557 *10**21 V / m**2 V20 TOT/SRF= 0.74095 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42779 0.00000 0.00000 -0.42779 0.00000 0.00000 0.00000 -0.42779 0.00000 0.00000 -0.42779 0.00000 0.00000 0.00000 0.85557 0.00000 0.00000 0.85557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91843 *10**21 V / m**2 V20 TOT/SRF= -1.66140 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95921 0.00000 0.00000 0.95921 0.00000 0.00000 0.00000 0.95921 0.00000 0.00000 0.95921 0.00000 0.00000 0.00000 -1.91843 0.00000 0.00000 -1.91843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07959 *10**21 V / m**2 V20 TOT/SRF= 0.93495 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 1.07959 0.00000 0.00000 1.07959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37797 *10**21 V / m**2 V20 TOT/SRF= 2.92541 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68899 0.00000 0.00000 -1.68899 0.00000 0.00000 0.00000 -1.68899 0.00000 0.00000 -1.68899 0.00000 0.00000 0.00000 3.37797 0.00000 0.00000 3.37797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.307 0.000 0.000 740.307 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.389 0.000 0.000 884.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653695E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653695E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216250E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216250E-02 :DEN : DENSITY INTEGRALS = -19163.390499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450282 -3.3450282 -3.3409234 -3.3409234 -3.3351750 :EIG00006: -3.3343029 -1.9699127 -1.9696705 -1.9690968 -1.9690968 :EIG00011: -1.9690399 -1.9690399 -1.9689266 -1.9689067 -1.9680603 :EIG00016: -1.9680149 -1.7318064 -1.7151340 -0.7947087 -0.6966433 :EIG00021: -0.5456236 -0.5456236 -0.5190906 -0.5105597 -0.5105597 :EIG00026: -0.4260216 -0.2543011 -0.1731095 0.2467183 0.2830440 :EIG00031: 0.2856840 0.3035417 0.3035417 0.3386754 0.3386754 :EIG00036: 0.3439282 0.3945952 0.4135419 0.4135419 0.4140240 :EIG00041: 0.4140240 0.4920403 0.5301033 0.5306344 0.5574680 :EIG00046: 0.5574680 0.5724871 0.6798205 0.7547957 0.7547957 :EIG00051: 0.7580849 0.7831077 0.8341505 0.8355235 0.8365090 :EIG00056: 0.8476633 0.8476633 0.8567073 0.8567073 0.8584873 :EIG00061: 0.8619659 0.8664580 0.8664580 0.8738032 0.8823145 :EIG00066: 0.8823145 0.8997356 0.9360131 0.9628655 0.9929397 :EIG00071: 1.0102135 1.0599921 1.0797162 1.0869678 1.0869678 :EIG00076: 1.1075532 1.1075532 1.1827917 1.2506627 1.2506627 :EIG00081: 1.2673789 1.3575530 1.4378114 1.4616486 1.4616486 :EIG00086: 1.5270733 1.5308575 1.5705544 1.5767677 1.5767677 :EIG00091: 1.6784499 1.6784499 1.6930994 1.7609222 1.8689639 :EIG00096: 1.9086422 1.9086422 1.9480442 1.9673862 1.9673862 :EIG00101: 1.9685386 1.9909467 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421618 2.00000000 :BAN00039: 39 0.378861 0.441367 2.00000000 :BAN00040: 40 0.401050 0.443185 2.00000000 :BAN00041: 41 0.413560 0.460366 2.00000000 :BAN00042: 42 0.442436 0.496480 2.00000000 :BAN00043: 43 0.452430 0.530106 2.00000000 :BAN00044: 44 0.460559 0.547950 1.98173794 :BAN00045: 45 0.496468 0.558962 1.93240058 :BAN00046: 46 0.498414 0.558962 1.90564217 :BAN00047: 47 0.516210 0.658524 0.09584316 :BAN00048: 48 0.519755 0.681900 0.08437614 :BAN00049: 49 0.595502 0.754796 0.00000000 :BAN00050: 50 0.595958 0.754796 0.00000000 :BAN00051: 51 0.744247 0.835009 0.00000000 :BAN00052: 52 0.783108 0.836219 0.00000000 :BAN00053: 53 0.821894 0.841615 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2015 0.0260 2.1174 4.3040 0.0000 1.3104 1.2909 1.1584 2.4417 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1296 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.938444 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886607 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421302 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209075 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498900 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371314 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841195573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241784211 Ry :2S 001: 2S -59.165211537 Ry :2PP001: 2P* -50.867519807 Ry :2P 001: 2P -49.950088617 Ry :3S 001: 3S -5.833886204 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.113 0.000 0.000 -585.113 :1S 002: 1S -860.074066782 Ry :2S 002: 2S -108.206289198 Ry :2PP002: 2P* -96.562869023 Ry :2P 002: 2P -93.875581384 Ry :3S 002: 3S -12.963108928 Ry :3PP002: 3P* -9.052065628 Ry :3P 002: 3P -8.683013880 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545746144 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.003 0.000 0.000 -763.003 :1S 004: 1S -2844.676067112 Ry :2S 004: 2S -451.660237329 Ry :2PP004: 2P* -425.874545217 Ry :2P 004: 2P -395.509192466 Ry :3S 004: 3S -95.665037811 Ry :3PP004: 3P* -84.799080965 Ry :3P 004: 3P -78.880592460 Ry :3DD004: 3D* -59.858762516 Ry :3D 004: 3D -58.592602846 Ry :4S 004: 4S -18.370901124 Ry :4PP004: 4P* -14.374091156 Ry :4P 004: 4P -13.116327854 Ry :4DD004: 4D* -6.567908349 Ry :4D 004: 4D -6.349793016 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842459 0.000000 14883.133091 14888.975551 :RTO002: 2 39.261185 0.000000 34991.574904 35030.836089 :RTO003: 3 15.200753 0.000000 304.049994 319.250747 :RTO004: 4 321.194591 0.000000 350518.815119 350840.009710 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136037 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213021 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213496 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003110 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000412 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0010052 for atom 1 spin 1) 0.0003593 :BIG check (qbig,qrms,qtot) 0.335D-03 0.373D-03 0.359D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.300D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.375D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.200D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 15.8189 Expected 0.9611 Next 0.0487 All 19.4067 :INFO : Bounds 0.520D-01 0.200D+00 0.206D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.909 RED 15.819 PRED 0.961 NEXT 0.049 :INFO : DMIXM and Projections 0.520D-01 0.487D-01 :DIRP : |BROYD|= 0.465D-04 |PRATT|= 0.664D-04 ANGLE= 83.6 DEGREES :DIRB : |BROYD|= 0.736D-04 |PRATT|= 0.606D-03 ANGLE= 92.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233939 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.194 0.000 0.000 155.194 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.386 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.194 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.194000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.386000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE810:810. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85557 *10**21 V / m**2 V20 TOT/SRF= 0.74095 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42779 0.00000 0.00000 -0.42779 0.00000 0.00000 0.00000 -0.42779 0.00000 0.00000 -0.42779 0.00000 0.00000 0.00000 0.85557 0.00000 0.00000 0.85557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91895 *10**21 V / m**2 V20 TOT/SRF= -1.66186 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95948 0.00000 0.00000 0.95948 0.00000 0.00000 0.00000 0.95948 0.00000 0.00000 0.95948 0.00000 0.00000 0.00000 -1.91895 0.00000 0.00000 -1.91895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07962 *10**21 V / m**2 V20 TOT/SRF= 0.93498 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07962 0.00000 0.00000 1.07962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89492E-01 :EFG004: EFG = 3.37815 *10**21 V / m**2 V20 TOT/SRF= 2.92556 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68908 0.00000 0.00000 -1.68908 0.00000 0.00000 0.00000 -1.68908 0.00000 0.00000 -1.68908 0.00000 0.00000 0.00000 3.37815 0.00000 0.00000 3.37815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.311 0.000 0.000 740.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.356 0.000 0.000 884.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653693E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653693E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216250E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216250E-02 :DEN : DENSITY INTEGRALS = -19163.390688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450313 -3.3450313 -3.3409265 -3.3409265 -3.3351777 :EIG00006: -3.3343056 -1.9699121 -1.9696699 -1.9690961 -1.9690961 :EIG00011: -1.9690392 -1.9690392 -1.9689260 -1.9689061 -1.9680597 :EIG00016: -1.9680142 -1.7318052 -1.7151329 -0.7947073 -0.6966416 :EIG00021: -0.5456224 -0.5456224 -0.5190896 -0.5105585 -0.5105585 :EIG00026: -0.4260206 -0.2543016 -0.1731099 0.2467190 0.2830433 :EIG00031: 0.2856855 0.3035431 0.3035431 0.3386741 0.3386741 :EIG00036: 0.3439275 0.3945927 0.4135431 0.4135431 0.4140228 :EIG00041: 0.4140228 0.4920380 0.5301005 0.5306326 0.5574661 :EIG00046: 0.5574661 0.5724843 0.6798207 0.7547947 0.7547947 :EIG00051: 0.7580851 0.7831085 0.8341520 0.8355221 0.8365090 :EIG00056: 0.8476647 0.8476647 0.8567086 0.8567086 0.8584886 :EIG00061: 0.8619669 0.8664593 0.8664593 0.8738045 0.8823160 :EIG00066: 0.8823160 0.8997366 0.9360140 0.9628664 0.9929403 :EIG00071: 1.0102146 1.0599919 1.0797168 1.0869680 1.0869680 :EIG00076: 1.1075537 1.1075537 1.1827922 1.2506630 1.2506630 :EIG00081: 1.2673792 1.3575529 1.4378113 1.4616489 1.4616489 :EIG00086: 1.5270724 1.5308581 1.5705539 1.5767674 1.5767674 :EIG00091: 1.6784505 1.6784505 1.6930986 1.7609220 1.8689640 :EIG00096: 1.9086421 1.9086421 1.9480444 1.9673865 1.9673865 :EIG00101: 1.9685389 1.9909471 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370314 0.421617 2.00000000 :BAN00039: 39 0.378860 0.441364 2.00000000 :BAN00040: 40 0.401051 0.443183 2.00000000 :BAN00041: 41 0.413562 0.460364 2.00000000 :BAN00042: 42 0.442434 0.496477 2.00000000 :BAN00043: 43 0.452429 0.530103 2.00000000 :BAN00044: 44 0.460559 0.547949 1.98173751 :BAN00045: 45 0.496465 0.558960 1.93240210 :BAN00046: 46 0.498412 0.558960 1.90564200 :BAN00047: 47 0.516208 0.658523 0.09584310 :BAN00048: 48 0.519753 0.681899 0.08437517 :BAN00049: 49 0.595499 0.754795 0.00000000 :BAN00050: 50 0.595956 0.754795 0.00000000 :BAN00051: 51 0.744246 0.835010 0.00000000 :BAN00052: 52 0.783108 0.836221 0.00000000 :BAN00053: 53 0.821895 0.841617 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2015 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4417 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1296 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.938502 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823815 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886520 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209080 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498898 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371359 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841219674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241787501 Ry :2S 001: 2S -59.165214622 Ry :2PP001: 2P* -50.867522920 Ry :2P 001: 2P -49.950091727 Ry :3S 001: 3S -5.833889206 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.109 0.000 0.000 -585.109 :1S 002: 1S -860.074064590 Ry :2S 002: 2S -108.206287373 Ry :2PP002: 2P* -96.562867125 Ry :2P 002: 2P -93.875579496 Ry :3S 002: 3S -12.963108210 Ry :3PP002: 3P* -9.052064924 Ry :3P 002: 3P -8.683013197 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545743519 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.976 0.000 0.000 -762.976 :1S 004: 1S -2844.676063528 Ry :2S 004: 2S -451.660234100 Ry :2PP004: 2P* -425.874541912 Ry :2P 004: 2P -395.509189188 Ry :3S 004: 3S -95.665035247 Ry :3PP004: 3P* -84.799078368 Ry :3P 004: 3P -78.880589897 Ry :3DD004: 3D* -59.858759861 Ry :3D 004: 3D -58.592600204 Ry :4S 004: 4S -18.370899316 Ry :4PP004: 4P* -14.374089370 Ry :4P 004: 4P -13.116326104 Ry :4DD004: 4D* -6.567906661 Ry :4D 004: 4D -6.349791339 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842469 0.000000 14883.133225 14888.975694 :RTO002: 2 39.261186 0.000000 34991.575008 35030.836195 :RTO003: 3 15.200750 0.000000 304.049992 319.250742 :RTO004: 4 321.194566 0.000000 350518.815046 350840.009612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4135848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0483159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230545 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212992 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233939 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000442 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000810 :DIS : CHARGE DISTANCE ( 0.0010235 for atom 1 spin 1) 0.0003658 :BIG check (qbig,qrms,qtot) 0.341D-03 0.380D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10925 DISTAN 0.301D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.380D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.165D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 1.0084 Expected 0.0487 Next 0.0172 All 1.0141 :INFO : Bounds 0.513D-01 0.200D+00 0.580D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.025 RED 1.008 PRED 0.049 NEXT 0.017 :INFO : DMIXM and Projections 0.513D-01 0.172D-01 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.676D-04 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.606D-03 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.202 0.000 0.000 155.202 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.380 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.202 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.202000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.380000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE811:811. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85406 *10**21 V / m**2 V20 TOT/SRF= 0.73963 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42703 0.00000 0.00000 -0.42703 0.00000 0.00000 0.00000 -0.42703 0.00000 0.00000 -0.42703 0.00000 0.00000 0.00000 0.85406 0.00000 0.00000 0.85406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91724 *10**21 V / m**2 V20 TOT/SRF= -1.66038 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95862 0.00000 0.00000 0.95862 0.00000 0.00000 0.00000 0.95862 0.00000 0.00000 0.95862 0.00000 0.00000 0.00000 -1.91724 0.00000 0.00000 -1.91724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07945 *10**21 V / m**2 V20 TOT/SRF= 0.93483 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07945 0.00000 0.00000 1.07945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89490E-01 :EFG004: EFG = 3.37796 *10**21 V / m**2 V20 TOT/SRF= 2.92540 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68898 0.00000 0.00000 -1.68898 0.00000 0.00000 0.00000 -1.68898 0.00000 0.00000 -1.68898 0.00000 0.00000 0.00000 3.37796 0.00000 0.00000 3.37796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.338 0.000 0.000 740.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.515 0.000 0.000 884.515 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588981E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216244E-02 :DEN : DENSITY INTEGRALS = -19163.389703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450212 -3.3450212 -3.3409164 -3.3409164 -3.3351652 :EIG00006: -3.3342931 -1.9699151 -1.9696730 -1.9690995 -1.9690995 :EIG00011: -1.9690426 -1.9690426 -1.9689292 -1.9689093 -1.9680630 :EIG00016: -1.9680176 -1.7318090 -1.7151366 -0.7947120 -0.6966474 :EIG00021: -0.5456260 -0.5456260 -0.5190926 -0.5105620 -0.5105620 :EIG00026: -0.4260242 -0.2543013 -0.1731091 0.2467165 0.2830450 :EIG00031: 0.2856809 0.3035384 0.3035384 0.3386787 0.3386787 :EIG00036: 0.3439284 0.3945991 0.4135390 0.4135390 0.4140265 :EIG00041: 0.4140265 0.4920472 0.5301081 0.5306399 0.5574729 :EIG00046: 0.5574729 0.5724925 0.6798203 0.7547989 0.7547989 :EIG00051: 0.7580850 0.7831061 0.8341464 0.8355256 0.8365082 :EIG00056: 0.8476592 0.8476592 0.8567036 0.8567036 0.8584835 :EIG00061: 0.8619631 0.8664540 0.8664540 0.8737994 0.8823103 :EIG00066: 0.8823103 0.8997338 0.9360101 0.9628637 0.9929380 :EIG00071: 1.0102113 1.0599921 1.0797152 1.0869666 1.0869666 :EIG00076: 1.1075515 1.1075515 1.1827906 1.2506617 1.2506617 :EIG00081: 1.2673782 1.3575527 1.4378118 1.4616473 1.4616473 :EIG00086: 1.5270746 1.5308561 1.5705546 1.5767676 1.5767676 :EIG00091: 1.6784484 1.6784484 1.6930995 1.7609227 1.8689632 :EIG00096: 1.9086420 1.9086420 1.9480446 1.9673855 1.9673855 :EIG00101: 1.9685377 1.9909456 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421618 2.00000000 :BAN00039: 39 0.378864 0.441372 2.00000000 :BAN00040: 40 0.401046 0.443190 2.00000000 :BAN00041: 41 0.413557 0.460371 2.00000000 :BAN00042: 42 0.442441 0.496487 2.00000000 :BAN00043: 43 0.452431 0.530111 2.00000000 :BAN00044: 44 0.460559 0.547955 1.98173651 :BAN00045: 45 0.496473 0.558966 1.93239695 :BAN00046: 46 0.498420 0.558966 1.90563865 :BAN00047: 47 0.516213 0.658527 0.09584540 :BAN00048: 48 0.519761 0.681900 0.08438250 :BAN00049: 49 0.595507 0.754799 0.00000000 :BAN00050: 50 0.595963 0.754799 0.00000000 :BAN00051: 51 0.744250 0.835005 0.00000000 :BAN00052: 52 0.783106 0.836215 0.00000000 :BAN00053: 53 0.821892 0.841612 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939486 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886749 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209060 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498906 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371280 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841157378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768945 Ry :2S 001: 2S -59.165198603 Ry :2PP001: 2P* -50.867506496 Ry :2P 001: 2P -49.950075345 Ry :3S 001: 3S -5.833877913 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.149 0.000 0.000 -585.149 :1S 002: 1S -860.074075567 Ry :2S 002: 2S -108.206296780 Ry :2PP002: 2P* -96.562876875 Ry :2P 002: 2P -93.875589201 Ry :3S 002: 3S -12.963111868 Ry :3PP002: 3P* -9.052068512 Ry :3P 002: 3P -8.683016668 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545754910 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.102 0.000 0.000 -763.102 :1S 004: 1S -2844.676082902 Ry :2S 004: 2S -451.660251278 Ry :2PP004: 2P* -425.874559560 Ry :2P 004: 2P -395.509206671 Ry :3S 004: 3S -95.665048264 Ry :3PP004: 3P* -84.799091595 Ry :3P 004: 3P -78.880602903 Ry :3DD004: 3D* -59.858773448 Ry :3D 004: 3D -58.592613714 Ry :4S 004: 4S -18.370907478 Ry :4PP004: 4P* -14.374097381 Ry :4P 004: 4P -13.116333881 Ry :4DD004: 4D* -6.567914027 Ry :4D 004: 4D -6.349798631 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842457 0.000000 14883.132260 14888.974717 :RTO002: 2 39.261176 0.000000 34991.574212 35030.835388 :RTO003: 3 15.200767 0.000000 304.050003 319.250770 :RTO004: 4 321.194704 0.000000 350518.815483 350840.010187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213115 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963956 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000306 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000763 :DIS : CHARGE DISTANCE ( 0.0009492 for atom 1 spin 1) 0.0003411 :BIG check (qbig,qrms,qtot) 0.316D-03 0.354D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.299D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.354D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.9633 Expected 0.0172 Next 0.0188 All 0.9330 :INFO : Bounds 0.550D-01 0.200D+00 0.533D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.144 RED 0.963 PRED 0.017 NEXT 0.019 :INFO : DMIXM and Projections 0.550D-01 0.188D-01 :DIRP : |BROYD|= 0.121D-04 |PRATT|= 0.742D-04 ANGLE= 80.9 DEGREES :DIRB : |BROYD|= 0.434D-04 |PRATT|= 0.606D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471299 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.189 0.000 0.000 155.189 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.413 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.189 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.189000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.413000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE812:812. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85400 *10**21 V / m**2 V20 TOT/SRF= 0.73959 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42700 0.00000 0.00000 -0.42700 0.00000 0.00000 0.00000 -0.42700 0.00000 0.00000 -0.42700 0.00000 0.00000 0.00000 0.85400 0.00000 0.00000 0.85400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91724 *10**21 V / m**2 V20 TOT/SRF= -1.66038 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95862 0.00000 0.00000 0.95862 0.00000 0.00000 0.00000 0.95862 0.00000 0.00000 0.95862 0.00000 0.00000 0.00000 -1.91724 0.00000 0.00000 -1.91724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07945 *10**21 V / m**2 V20 TOT/SRF= 0.93484 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 1.07945 0.00000 0.00000 1.07945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89490E-01 :EFG004: EFG = 3.37804 *10**21 V / m**2 V20 TOT/SRF= 2.92547 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68902 0.00000 0.00000 -1.68902 0.00000 0.00000 0.00000 -1.68902 0.00000 0.00000 -1.68902 0.00000 0.00000 0.00000 3.37804 0.00000 0.00000 3.37804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.317 0.000 0.000 740.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.492 0.000 0.000 884.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216242E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216242E-02 :DEN : DENSITY INTEGRALS = -19163.389872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450200 -3.3450200 -3.3409152 -3.3409152 -3.3351640 :EIG00006: -3.3342918 -1.9699144 -1.9696723 -1.9690987 -1.9690987 :EIG00011: -1.9690418 -1.9690418 -1.9689285 -1.9689086 -1.9680622 :EIG00016: -1.9680168 -1.7318090 -1.7151366 -0.7947118 -0.6966471 :EIG00021: -0.5456260 -0.5456260 -0.5190927 -0.5105621 -0.5105621 :EIG00026: -0.4260241 -0.2543011 -0.1731090 0.2467168 0.2830453 :EIG00031: 0.2856811 0.3035387 0.3035387 0.3386792 0.3386792 :EIG00036: 0.3439289 0.3946001 0.4135394 0.4135394 0.4140269 :EIG00041: 0.4140269 0.4920481 0.5301093 0.5306406 0.5574737 :EIG00046: 0.5574737 0.5724936 0.6798204 0.7547993 0.7547993 :EIG00051: 0.7580851 0.7831061 0.8341465 0.8355262 0.8365084 :EIG00056: 0.8476593 0.8476593 0.8567037 0.8567037 0.8584835 :EIG00061: 0.8619631 0.8664541 0.8664541 0.8737995 0.8823105 :EIG00066: 0.8823105 0.8997338 0.9360103 0.9628638 0.9929381 :EIG00071: 1.0102113 1.0599923 1.0797153 1.0869667 1.0869667 :EIG00076: 1.1075516 1.1075516 1.1827908 1.2506618 1.2506618 :EIG00081: 1.2673784 1.3575528 1.4378119 1.4616474 1.4616474 :EIG00086: 1.5270748 1.5308561 1.5705547 1.5767678 1.5767678 :EIG00091: 1.6784485 1.6784485 1.6930998 1.7609228 1.8689633 :EIG00096: 1.9086421 1.9086421 1.9480447 1.9673856 1.9673856 :EIG00101: 1.9685378 1.9909459 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421619 2.00000000 :BAN00039: 39 0.378865 0.441373 2.00000000 :BAN00040: 40 0.401047 0.443190 2.00000000 :BAN00041: 41 0.413558 0.460372 2.00000000 :BAN00042: 42 0.442441 0.496487 2.00000000 :BAN00043: 43 0.452431 0.530112 2.00000000 :BAN00044: 44 0.460560 0.547955 1.98173663 :BAN00045: 45 0.496474 0.558967 1.93239627 :BAN00046: 46 0.498421 0.558967 1.90563857 :BAN00047: 47 0.516214 0.658528 0.09584555 :BAN00048: 48 0.519761 0.681900 0.08438298 :BAN00049: 49 0.595508 0.754799 0.00000000 :BAN00050: 50 0.595964 0.754799 0.00000000 :BAN00051: 51 0.744250 0.835006 0.00000000 :BAN00052: 52 0.783106 0.836215 0.00000000 :BAN00053: 53 0.821892 0.841612 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939511 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886767 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209061 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498907 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371255 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841107385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768766 Ry :2S 001: 2S -59.165197677 Ry :2PP001: 2P* -50.867505662 Ry :2P 001: 2P -49.950074503 Ry :3S 001: 3S -5.833876645 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.137 0.000 0.000 -585.137 :1S 002: 1S -860.074073517 Ry :2S 002: 2S -108.206295079 Ry :2PP002: 2P* -96.562875108 Ry :2P 002: 2P -93.875587443 Ry :3S 002: 3S -12.963111073 Ry :3PP002: 3P* -9.052067725 Ry :3P 002: 3P -8.683015897 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545754225 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.082 0.000 0.000 -763.082 :1S 004: 1S -2844.676081887 Ry :2S 004: 2S -451.660250407 Ry :2PP004: 2P* -425.874558658 Ry :2P 004: 2P -395.509205780 Ry :3S 004: 3S -95.665047666 Ry :3PP004: 3P* -84.799090983 Ry :3P 004: 3P -78.880602306 Ry :3DD004: 3D* -59.858772813 Ry :3D 004: 3D -58.592613084 Ry :4S 004: 4S -18.370907190 Ry :4PP004: 4P* -14.374097104 Ry :4P 004: 4P -13.116333619 Ry :4DD004: 4D* -6.567913793 Ry :4D 004: 4D -6.349798401 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842454 0.000000 14883.132237 14888.974692 :RTO002: 2 39.261173 0.000000 34991.574155 35030.835328 :RTO003: 3 15.200766 0.000000 304.050003 319.250769 :RTO004: 4 321.194704 0.000000 350518.815423 350840.010127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230728 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213110 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471299 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003061 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000754 :DIS : CHARGE DISTANCE ( 0.0009408 for atom 1 spin 1) 0.0003384 :BIG check (qbig,qrms,qtot) 0.314D-03 0.351D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.298D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.352D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.209D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9942 Expected 0.0188 Next 0.0207 All 0.9919 :INFO : Bounds 0.554D-01 0.200D+00 0.482D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 0.994 PRED 0.019 NEXT 0.021 :INFO : DMIXM and Projections 0.554D-01 0.207D-01 :DIRP : |BROYD|= 0.120D-04 |PRATT|= 0.768D-04 ANGLE= 91.7 DEGREES :DIRB : |BROYD|= 0.414D-04 |PRATT|= 0.607D-03 ANGLE= 81.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233994 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.180 0.000 0.000 155.180 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.180 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE813:813. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85435 *10**21 V / m**2 V20 TOT/SRF= 0.73989 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42717 0.00000 0.00000 -0.42717 0.00000 0.00000 0.00000 -0.42717 0.00000 0.00000 -0.42717 0.00000 0.00000 0.00000 0.85435 0.00000 0.00000 0.85435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91713 *10**21 V / m**2 V20 TOT/SRF= -1.66028 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95856 0.00000 0.00000 0.95856 0.00000 0.00000 0.00000 0.95856 0.00000 0.00000 0.95856 0.00000 0.00000 0.00000 -1.91713 0.00000 0.00000 -1.91713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07945 *10**21 V / m**2 V20 TOT/SRF= 0.93483 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07945 0.00000 0.00000 1.07945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89489E-01 :EFG004: EFG = 3.37800 *10**21 V / m**2 V20 TOT/SRF= 2.92543 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68900 0.00000 0.00000 -1.68900 0.00000 0.00000 0.00000 -1.68900 0.00000 0.00000 -1.68900 0.00000 0.00000 0.00000 3.37800 0.00000 0.00000 3.37800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.288 0.000 0.000 740.288 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.512 0.000 0.000 884.512 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589004E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653706E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216242E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216242E-02 :DEN : DENSITY INTEGRALS = -19163.389894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450188 -3.3450188 -3.3409140 -3.3409140 -3.3351643 :EIG00006: -3.3342922 -1.9699139 -1.9696718 -1.9690983 -1.9690983 :EIG00011: -1.9690414 -1.9690414 -1.9689281 -1.9689082 -1.9680618 :EIG00016: -1.9680164 -1.7318094 -1.7151370 -0.7947126 -0.6966480 :EIG00021: -0.5456265 -0.5456265 -0.5190931 -0.5105626 -0.5105626 :EIG00026: -0.4260245 -0.2543005 -0.1731085 0.2467165 0.2830456 :EIG00031: 0.2856803 0.3035379 0.3035379 0.3386797 0.3386797 :EIG00036: 0.3439295 0.3946015 0.4135387 0.4135387 0.4140275 :EIG00041: 0.4140275 0.4920482 0.5301107 0.5306407 0.5574742 :EIG00046: 0.5574742 0.5724950 0.6798205 0.7547996 0.7547996 :EIG00051: 0.7580849 0.7831059 0.8341461 0.8355270 0.8365085 :EIG00056: 0.8476590 0.8476590 0.8567034 0.8567034 0.8584832 :EIG00061: 0.8619629 0.8664538 0.8664538 0.8737992 0.8823101 :EIG00066: 0.8823101 0.8997332 0.9360102 0.9628634 0.9929379 :EIG00071: 1.0102108 1.0599925 1.0797150 1.0869668 1.0869668 :EIG00076: 1.1075514 1.1075514 1.1827904 1.2506618 1.2506618 :EIG00081: 1.2673781 1.3575530 1.4378121 1.4616474 1.4616474 :EIG00086: 1.5270755 1.5308558 1.5705551 1.5767680 1.5767680 :EIG00091: 1.6784482 1.6784482 1.6931005 1.7609228 1.8689634 :EIG00096: 1.9086423 1.9086423 1.9480445 1.9673856 1.9673856 :EIG00101: 1.9685378 1.9909458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370317 0.421619 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401046 0.443191 2.00000000 :BAN00041: 41 0.413557 0.460373 2.00000000 :BAN00042: 42 0.442442 0.496488 2.00000000 :BAN00043: 43 0.452431 0.530113 2.00000000 :BAN00044: 44 0.460560 0.547955 1.98173759 :BAN00045: 45 0.496475 0.558968 1.93239586 :BAN00046: 46 0.498422 0.558968 1.90563982 :BAN00047: 47 0.516215 0.658528 0.09584475 :BAN00048: 48 0.519762 0.681900 0.08438199 :BAN00049: 49 0.595509 0.754800 0.00000000 :BAN00050: 50 0.595965 0.754800 0.00000000 :BAN00051: 51 0.744250 0.835005 0.00000000 :BAN00052: 52 0.783106 0.836215 0.00000000 :BAN00053: 53 0.821892 0.841611 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2909 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939043 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886796 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209058 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498908 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371234 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841091269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768850 Ry :2S 001: 2S -59.165197715 Ry :2PP001: 2P* -50.867505716 Ry :2P 001: 2P -49.950074555 Ry :3S 001: 3S -5.833875972 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.123 0.000 0.000 -585.123 :1S 002: 1S -860.074073193 Ry :2S 002: 2S -108.206294712 Ry :2PP002: 2P* -96.562874749 Ry :2P 002: 2P -93.875587083 Ry :3S 002: 3S -12.963110614 Ry :3PP002: 3P* -9.052067266 Ry :3P 002: 3P -8.683015437 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545755104 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.098 0.000 0.000 -763.098 :1S 004: 1S -2844.676081772 Ry :2S 004: 2S -451.660250328 Ry :2PP004: 2P* -425.874558572 Ry :2P 004: 2P -395.509205696 Ry :3S 004: 3S -95.665047670 Ry :3PP004: 3P* -84.799090983 Ry :3P 004: 3P -78.880602311 Ry :3DD004: 3D* -59.858772805 Ry :3D 004: 3D -58.592613078 Ry :4S 004: 4S -18.370907363 Ry :4PP004: 4P* -14.374097285 Ry :4P 004: 4P -13.116333812 Ry :4DD004: 4D* -6.567914009 Ry :4D 004: 4D -6.349798622 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842448 0.000000 14883.132162 14888.974611 :RTO002: 2 39.261165 0.000000 34991.574112 35030.835277 :RTO003: 3 15.200767 0.000000 304.050003 319.250770 :RTO004: 4 321.194695 0.000000 350518.815384 350840.010079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230733 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213122 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233994 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213494 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003056 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000303 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000752 :DIS : CHARGE DISTANCE ( 0.0009387 for atom 1 spin 1) 0.0003374 :BIG check (qbig,qrms,qtot) 0.313D-03 0.350D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10927 DISTAN 0.297D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.351D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.212D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.9982 Expected 0.0207 Next 0.0193 All 0.9975 :INFO : Bounds 0.556D-01 0.200D+00 0.518D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 0.998 PRED 0.021 NEXT 0.019 :INFO : DMIXM and Projections 0.556D-01 0.193D-01 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.793D-04 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.759D-04 |PRATT|= 0.607D-03 ANGLE= 102.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232436 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.165 0.000 0.000 155.165 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.414 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.165 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.414000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE814:814. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85385 *10**21 V / m**2 V20 TOT/SRF= 0.73945 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42692 0.00000 0.00000 -0.42692 0.00000 0.00000 0.00000 -0.42692 0.00000 0.00000 -0.42692 0.00000 0.00000 0.00000 0.85385 0.00000 0.00000 0.85385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91733 *10**21 V / m**2 V20 TOT/SRF= -1.66045 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95866 0.00000 0.00000 0.95866 0.00000 0.00000 0.00000 0.95866 0.00000 0.00000 0.95866 0.00000 0.00000 0.00000 -1.91733 0.00000 0.00000 -1.91733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07946 *10**21 V / m**2 V20 TOT/SRF= 0.93484 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 1.07946 0.00000 0.00000 1.07946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89490E-01 :EFG004: EFG = 3.37805 *10**21 V / m**2 V20 TOT/SRF= 2.92547 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68902 0.00000 0.00000 -1.68902 0.00000 0.00000 0.00000 -1.68902 0.00000 0.00000 -1.68902 0.00000 0.00000 0.00000 3.37805 0.00000 0.00000 3.37805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.334 0.000 0.000 740.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.496 0.000 0.000 884.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216243E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216243E-02 :DEN : DENSITY INTEGRALS = -19163.389799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04895 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450209 -3.3450209 -3.3409161 -3.3409161 -3.3351640 :EIG00006: -3.3342919 -1.9699147 -1.9696726 -1.9690990 -1.9690990 :EIG00011: -1.9690422 -1.9690422 -1.9689288 -1.9689089 -1.9680626 :EIG00016: -1.9680172 -1.7318089 -1.7151365 -0.7947118 -0.6966470 :EIG00021: -0.5456259 -0.5456259 -0.5190926 -0.5105619 -0.5105619 :EIG00026: -0.4260240 -0.2543014 -0.1731091 0.2467167 0.2830452 :EIG00031: 0.2856812 0.3035387 0.3035387 0.3386789 0.3386789 :EIG00036: 0.3439285 0.3945992 0.4135394 0.4135394 0.4140266 :EIG00041: 0.4140266 0.4920478 0.5301083 0.5306404 0.5574733 :EIG00046: 0.5574733 0.5724926 0.6798204 0.7547992 0.7547992 :EIG00051: 0.7580852 0.7831062 0.8341465 0.8355257 0.8365083 :EIG00056: 0.8476593 0.8476593 0.8567037 0.8567037 0.8584835 :EIG00061: 0.8619631 0.8664540 0.8664540 0.8737995 0.8823104 :EIG00066: 0.8823104 0.8997339 0.9360103 0.9628639 0.9929381 :EIG00071: 1.0102115 1.0599922 1.0797153 1.0869666 1.0869666 :EIG00076: 1.1075515 1.1075515 1.1827908 1.2506618 1.2506618 :EIG00081: 1.2673784 1.3575527 1.4378119 1.4616473 1.4616473 :EIG00086: 1.5270745 1.5308562 1.5705545 1.5767676 1.5767676 :EIG00091: 1.6784486 1.6784486 1.6930995 1.7609227 1.8689633 :EIG00096: 1.9086420 1.9086420 1.9480447 1.9673856 1.9673856 :EIG00101: 1.9685378 1.9909458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370316 0.421618 2.00000000 :BAN00039: 39 0.378865 0.441372 2.00000000 :BAN00040: 40 0.401047 0.443190 2.00000000 :BAN00041: 41 0.413558 0.460371 2.00000000 :BAN00042: 42 0.442441 0.496487 2.00000000 :BAN00043: 43 0.452431 0.530111 2.00000000 :BAN00044: 44 0.460559 0.547955 1.98173614 :BAN00045: 45 0.496474 0.558967 1.93239660 :BAN00046: 46 0.498420 0.558967 1.90563797 :BAN00047: 47 0.516213 0.658527 0.09584592 :BAN00048: 48 0.519761 0.681900 0.08438338 :BAN00049: 49 0.595507 0.754799 0.00000000 :BAN00050: 50 0.595964 0.754799 0.00000000 :BAN00051: 51 0.744250 0.835005 0.00000000 :BAN00052: 52 0.783106 0.836215 0.00000000 :BAN00053: 53 0.821892 0.841612 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939756 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886751 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209060 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498907 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371276 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841129897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768551 Ry :2S 001: 2S -59.165197780 Ry :2PP001: 2P* -50.867505721 Ry :2P 001: 2P -49.950074565 Ry :3S 001: 3S -5.833877275 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.146 0.000 0.000 -585.146 :1S 002: 1S -860.074074228 Ry :2S 002: 2S -108.206295694 Ry :2PP002: 2P* -96.562875740 Ry :2P 002: 2P -93.875588073 Ry :3S 002: 3S -12.963111424 Ry :3PP002: 3P* -9.052068073 Ry :3P 002: 3P -8.683016240 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545754381 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.085 0.000 0.000 -763.085 :1S 004: 1S -2844.676082451 Ry :2S 004: 2S -451.660250907 Ry :2PP004: 2P* -425.874559173 Ry :2P 004: 2P -395.509206289 Ry :3S 004: 3S -95.665048034 Ry :3PP004: 3P* -84.799091358 Ry :3P 004: 3P -78.880602673 Ry :3DD004: 3D* -59.858773200 Ry :3D 004: 3D -58.592613468 Ry :4S 004: 4S -18.370907362 Ry :4PP004: 4P* -14.374097267 Ry :4P 004: 4P -13.116333771 Ry :4DD004: 4D* -6.567913921 Ry :4D 004: 4D -6.349798526 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842458 0.000000 14883.132294 14888.974751 :RTO002: 2 39.261176 0.000000 34991.574199 35030.835375 :RTO003: 3 15.200767 0.000000 304.050003 319.250770 :RTO004: 4 321.194710 0.000000 350518.815466 350840.010176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232436 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000311 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000758 :DIS : CHARGE DISTANCE ( 0.0009444 for atom 1 spin 1) 0.0003396 :BIG check (qbig,qrms,qtot) 0.315D-03 0.352D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10925 DISTAN 0.298D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.353D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.214D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 1.0044 Expected 0.0193 Next 0.0184 All 1.0061 :INFO : Bounds 0.552D-01 0.200D+00 0.544D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 4.552 RED 1.004 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.552D-01 0.184D-01 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.817D-04 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.385D-04 |PRATT|= 0.607D-03 ANGLE= 105.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.188 0.000 0.000 155.188 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.188 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE815:815. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85372 *10**21 V / m**2 V20 TOT/SRF= 0.73934 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42686 0.00000 0.00000 -0.42686 0.00000 0.00000 0.00000 -0.42686 0.00000 0.00000 -0.42686 0.00000 0.00000 0.00000 0.85372 0.00000 0.00000 0.85372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91710 *10**21 V / m**2 V20 TOT/SRF= -1.66026 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95855 0.00000 0.00000 0.95855 0.00000 0.00000 0.00000 0.95855 0.00000 0.00000 0.95855 0.00000 0.00000 0.00000 -1.91710 0.00000 0.00000 -1.91710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93482 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07944 0.00000 0.00000 1.07944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37792 *10**21 V / m**2 V20 TOT/SRF= 2.92536 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68896 0.00000 0.00000 -1.68896 0.00000 0.00000 0.00000 -1.68896 0.00000 0.00000 -1.68896 0.00000 0.00000 0.00000 3.37792 0.00000 0.00000 3.37792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.385 0.000 0.000 740.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.472 0.000 0.000 884.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653709E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216245E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216245E-02 :DEN : DENSITY INTEGRALS = -19163.389694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28836 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450225 -3.3450225 -3.3409177 -3.3409177 -3.3351653 :EIG00006: -3.3342932 -1.9699163 -1.9696741 -1.9691006 -1.9691006 :EIG00011: -1.9690437 -1.9690437 -1.9689304 -1.9689105 -1.9680642 :EIG00016: -1.9680188 -1.7318080 -1.7151356 -0.7947105 -0.6966455 :EIG00021: -0.5456250 -0.5456250 -0.5190918 -0.5105610 -0.5105610 :EIG00026: -0.4260232 -0.2543025 -0.1731101 0.2467173 0.2830443 :EIG00031: 0.2856826 0.3035400 0.3035400 0.3386780 0.3386780 :EIG00036: 0.3439279 0.3945974 0.4135405 0.4135405 0.4140254 :EIG00041: 0.4140254 0.4920467 0.5301066 0.5306396 0.5574720 :EIG00046: 0.5574720 0.5724909 0.6798202 0.7547984 0.7547984 :EIG00051: 0.7580853 0.7831066 0.8341475 0.8355246 0.8365080 :EIG00056: 0.8476601 0.8476601 0.8567044 0.8567044 0.8584842 :EIG00061: 0.8619635 0.8664547 0.8664547 0.8738002 0.8823112 :EIG00066: 0.8823112 0.8997347 0.9360107 0.9628645 0.9929384 :EIG00071: 1.0102123 1.0599919 1.0797157 1.0869665 1.0869665 :EIG00076: 1.1075518 1.1075518 1.1827911 1.2506618 1.2506618 :EIG00081: 1.2673787 1.3575524 1.4378114 1.4616472 1.4616472 :EIG00086: 1.5270735 1.5308565 1.5705537 1.5767671 1.5767671 :EIG00091: 1.6784490 1.6784490 1.6930985 1.7609226 1.8689631 :EIG00096: 1.9086416 1.9086416 1.9480450 1.9673856 1.9673856 :EIG00101: 1.9685379 1.9909460 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421617 2.00000000 :BAN00039: 39 0.378863 0.441371 2.00000000 :BAN00040: 40 0.401048 0.443189 2.00000000 :BAN00041: 41 0.413559 0.460370 2.00000000 :BAN00042: 42 0.442440 0.496486 2.00000000 :BAN00043: 43 0.452430 0.530109 2.00000000 :BAN00044: 44 0.460559 0.547955 1.98173550 :BAN00045: 45 0.496472 0.558966 1.93239766 :BAN00046: 46 0.498419 0.558966 1.90563748 :BAN00047: 47 0.516212 0.658527 0.09584606 :BAN00048: 48 0.519760 0.681900 0.08438330 :BAN00049: 49 0.595506 0.754798 0.00000000 :BAN00050: 50 0.595962 0.754798 0.00000000 :BAN00051: 51 0.744249 0.835006 0.00000000 :BAN00052: 52 0.783107 0.836216 0.00000000 :BAN00053: 53 0.821892 0.841613 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939838 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886709 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209070 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498906 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371286 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841178219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241769433 Ry :2S 001: 2S -59.165198966 Ry :2PP001: 2P* -50.867506864 Ry :2P 001: 2P -49.950075712 Ry :3S 001: 3S -5.833878766 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.177 0.000 0.000 -585.177 :1S 002: 1S -860.074076677 Ry :2S 002: 2S -108.206297912 Ry :2PP002: 2P* -96.562878002 Ry :2P 002: 2P -93.875590329 Ry :3S 002: 3S -12.963113036 Ry :3PP002: 3P* -9.052069680 Ry :3P 002: 3P -8.683017835 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545752622 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.065 0.000 0.000 -763.065 :1S 004: 1S -2844.676082621 Ry :2S 004: 2S -451.660250912 Ry :2PP004: 2P* -425.874559214 Ry :2P 004: 2P -395.509206317 Ry :3S 004: 3S -95.665047726 Ry :3PP004: 3P* -84.799091066 Ry :3P 004: 3P -78.880602365 Ry :3DD004: 3D* -59.858772935 Ry :3D 004: 3D -58.592613197 Ry :4S 004: 4S -18.370906723 Ry :4PP004: 4P* -14.374096619 Ry :4P 004: 4P -13.116333108 Ry :4DD004: 4D* -6.567913234 Ry :4D 004: 4D -6.349797835 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842465 0.000000 14883.132246 14888.974711 :RTO002: 2 39.261194 0.000000 34991.574215 35030.835408 :RTO003: 3 15.200765 0.000000 304.050003 319.250767 :RTO004: 4 321.194708 0.000000 350518.815502 350840.010210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230713 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213085 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000336 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000770 :DIS : CHARGE DISTANCE ( 0.0009500 for atom 1 spin 1) 0.0003421 :BIG check (qbig,qrms,qtot) 0.317D-03 0.354D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.300D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.355D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.215D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 1.0058 Expected 0.0184 Next 0.0185 All 1.0059 :INFO : Bounds 0.549D-01 0.200D+00 0.542D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.724 RED 1.006 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.549D-01 0.185D-01 :DIRP : |BROYD|= 0.513D-05 |PRATT|= 0.847D-04 ANGLE= 108.4 DEGREES :DIRB : |BROYD|= 0.943D-05 |PRATT|= 0.608D-03 ANGLE= 105.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232414 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.208 0.000 0.000 155.208 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.407 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.208 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.208000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.407000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE816:816. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85367 *10**21 V / m**2 V20 TOT/SRF= 0.73930 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42683 0.00000 0.00000 -0.42683 0.00000 0.00000 0.00000 -0.42683 0.00000 0.00000 -0.42683 0.00000 0.00000 0.00000 0.85367 0.00000 0.00000 0.85367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91705 *10**21 V / m**2 V20 TOT/SRF= -1.66021 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95852 0.00000 0.00000 0.95852 0.00000 0.00000 0.00000 0.95852 0.00000 0.00000 0.95852 0.00000 0.00000 0.00000 -1.91705 0.00000 0.00000 -1.91705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93482 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07944 0.00000 0.00000 1.07944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37788 *10**21 V / m**2 V20 TOT/SRF= 2.92533 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68894 0.00000 0.00000 -1.68894 0.00000 0.00000 0.00000 -1.68894 0.00000 0.00000 -1.68894 0.00000 0.00000 0.00000 3.37788 0.00000 0.00000 3.37788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.399 0.000 0.000 740.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.469 0.000 0.000 884.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589026E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653710E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216246E-02 :DEN : DENSITY INTEGRALS = -19163.389681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28836 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450229 -3.3450229 -3.3409181 -3.3409181 -3.3351655 :EIG00006: -3.3342934 -1.9699165 -1.9696743 -1.9691009 -1.9691009 :EIG00011: -1.9690440 -1.9690440 -1.9689306 -1.9689107 -1.9680644 :EIG00016: -1.9680190 -1.7318078 -1.7151355 -0.7947102 -0.6966452 :EIG00021: -0.5456248 -0.5456248 -0.5190917 -0.5105609 -0.5105609 :EIG00026: -0.4260230 -0.2543027 -0.1731103 0.2467173 0.2830441 :EIG00031: 0.2856828 0.3035402 0.3035402 0.3386777 0.3386777 :EIG00036: 0.3439277 0.3945970 0.4135407 0.4135407 0.4140252 :EIG00041: 0.4140252 0.4920465 0.5301062 0.5306394 0.5574717 :EIG00046: 0.5574717 0.5724905 0.6798202 0.7547983 0.7547983 :EIG00051: 0.7580854 0.7831067 0.8341477 0.8355244 0.8365079 :EIG00056: 0.8476603 0.8476603 0.8567045 0.8567045 0.8584844 :EIG00061: 0.8619636 0.8664549 0.8664549 0.8738004 0.8823114 :EIG00066: 0.8823114 0.8997349 0.9360108 0.9628646 0.9929385 :EIG00071: 1.0102125 1.0599918 1.0797158 1.0869665 1.0869665 :EIG00076: 1.1075519 1.1075519 1.1827912 1.2506618 1.2506618 :EIG00081: 1.2673787 1.3575524 1.4378114 1.4616471 1.4616471 :EIG00086: 1.5270733 1.5308566 1.5705536 1.5767670 1.5767670 :EIG00091: 1.6784490 1.6784490 1.6930982 1.7609225 1.8689630 :EIG00096: 1.9086415 1.9086415 1.9480451 1.9673855 1.9673855 :EIG00101: 1.9685379 1.9909461 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421617 2.00000000 :BAN00039: 39 0.378863 0.441371 2.00000000 :BAN00040: 40 0.401048 0.443188 2.00000000 :BAN00041: 41 0.413559 0.460369 2.00000000 :BAN00042: 42 0.442439 0.496486 2.00000000 :BAN00043: 43 0.452430 0.530109 2.00000000 :BAN00044: 44 0.460559 0.547955 1.98173534 :BAN00045: 45 0.496472 0.558965 1.93239790 :BAN00046: 46 0.498419 0.558965 1.90563736 :BAN00047: 47 0.516212 0.658526 0.09584610 :BAN00048: 48 0.519759 0.681900 0.08438330 :BAN00049: 49 0.595506 0.754798 0.00000000 :BAN00050: 50 0.595962 0.754798 0.00000000 :BAN00051: 51 0.744249 0.835006 0.00000000 :BAN00052: 52 0.783107 0.836216 0.00000000 :BAN00053: 53 0.821893 0.841613 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939866 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886699 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209072 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498905 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371290 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841187149 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241769394 Ry :2S 001: 2S -59.165199087 Ry :2PP001: 2P* -50.867506963 Ry :2P 001: 2P -49.950075813 Ry :3S 001: 3S -5.833879078 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.185 0.000 0.000 -585.185 :1S 002: 1S -860.074077014 Ry :2S 002: 2S -108.206298215 Ry :2PP002: 2P* -96.562878311 Ry :2P 002: 2P -93.875590637 Ry :3S 002: 3S -12.963113270 Ry :3PP002: 3P* -9.052069912 Ry :3P 002: 3P -8.683018067 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545752383 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.063 0.000 0.000 -763.063 :1S 004: 1S -2844.676082647 Ry :2S 004: 2S -451.660250904 Ry :2PP004: 2P* -425.874559213 Ry :2P 004: 2P -395.509206314 Ry :3S 004: 3S -95.665047651 Ry :3PP004: 3P* -84.799090995 Ry :3P 004: 3P -78.880602290 Ry :3DD004: 3D* -59.858772869 Ry :3D 004: 3D -58.592613130 Ry :4S 004: 4S -18.370906578 Ry :4PP004: 4P* -14.374096473 Ry :4P 004: 4P -13.116332959 Ry :4DD004: 4D* -6.567913080 Ry :4D 004: 4D -6.349797680 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842467 0.000000 14883.132226 14888.974692 :RTO002: 2 39.261197 0.000000 34991.574221 35030.835418 :RTO003: 3 15.200764 0.000000 304.050003 319.250767 :RTO004: 4 321.194707 0.000000 350518.815505 350840.010212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213082 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232414 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000339 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000773 :DIS : CHARGE DISTANCE ( 0.0009513 for atom 1 spin 1) 0.0003426 :BIG check (qbig,qrms,qtot) 0.317D-03 0.355D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.300D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.355D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.217D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 1.0014 Expected 0.0185 Next 0.0187 All 1.0013 :INFO : Bounds 0.548D-01 0.200D+00 0.534D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.917 RED 1.001 PRED 0.018 NEXT 0.019 :INFO : DMIXM and Projections 0.548D-01 0.187D-01 :DIRP : |BROYD|= 0.108D-04 |PRATT|= 0.882D-04 ANGLE= 108.3 DEGREES :DIRB : |BROYD|= 0.182D-04 |PRATT|= 0.608D-03 ANGLE= 105.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.214 0.000 0.000 155.214 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.406 0.000 0.000 121.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.214 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.214000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.406000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE817:817. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85359 *10**21 V / m**2 V20 TOT/SRF= 0.73923 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42680 0.00000 0.00000 -0.42680 0.00000 0.00000 0.00000 -0.42680 0.00000 0.00000 -0.42680 0.00000 0.00000 0.00000 0.85359 0.00000 0.00000 0.85359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91692 *10**21 V / m**2 V20 TOT/SRF= -1.66010 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95846 0.00000 0.00000 0.95846 0.00000 0.00000 0.00000 0.95846 0.00000 0.00000 0.95846 0.00000 0.00000 0.00000 -1.91692 0.00000 0.00000 -1.91692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07943 *10**21 V / m**2 V20 TOT/SRF= 0.93482 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07943 0.00000 0.00000 1.07943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37778 *10**21 V / m**2 V20 TOT/SRF= 2.92524 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68889 0.00000 0.00000 -1.68889 0.00000 0.00000 0.00000 -1.68889 0.00000 0.00000 -1.68889 0.00000 0.00000 0.00000 3.37778 0.00000 0.00000 3.37778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.418 0.000 0.000 740.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.474 0.000 0.000 884.474 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989889E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989889E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216247E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216247E-02 :DEN : DENSITY INTEGRALS = -19163.389720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28836 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450230 -3.3450230 -3.3409182 -3.3409182 -3.3351657 :EIG00006: -3.3342936 -1.9699162 -1.9696741 -1.9691006 -1.9691006 :EIG00011: -1.9690437 -1.9690437 -1.9689303 -1.9689104 -1.9680642 :EIG00016: -1.9680188 -1.7318077 -1.7151353 -0.7947102 -0.6966453 :EIG00021: -0.5456247 -0.5456247 -0.5190916 -0.5105607 -0.5105607 :EIG00026: -0.4260230 -0.2543028 -0.1731104 0.2467173 0.2830440 :EIG00031: 0.2856828 0.3035402 0.3035402 0.3386776 0.3386776 :EIG00036: 0.3439276 0.3945968 0.4135406 0.4135406 0.4140251 :EIG00041: 0.4140251 0.4920464 0.5301060 0.5306394 0.5574716 :EIG00046: 0.5574716 0.5724903 0.6798202 0.7547982 0.7547982 :EIG00051: 0.7580854 0.7831068 0.8341478 0.8355243 0.8365079 :EIG00056: 0.8476604 0.8476604 0.8567047 0.8567047 0.8584846 :EIG00061: 0.8619637 0.8664551 0.8664551 0.8738006 0.8823115 :EIG00066: 0.8823115 0.8997350 0.9360109 0.9628647 0.9929385 :EIG00071: 1.0102126 1.0599917 1.0797159 1.0869665 1.0869665 :EIG00076: 1.1075519 1.1075519 1.1827912 1.2506619 1.2506619 :EIG00081: 1.2673787 1.3575523 1.4378114 1.4616471 1.4616471 :EIG00086: 1.5270733 1.5308566 1.5705535 1.5767669 1.5767669 :EIG00091: 1.6784491 1.6784491 1.6930981 1.7609225 1.8689630 :EIG00096: 1.9086415 1.9086415 1.9480451 1.9673855 1.9673855 :EIG00101: 1.9685379 1.9909461 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421617 2.00000000 :BAN00039: 39 0.378863 0.441371 2.00000000 :BAN00040: 40 0.401048 0.443188 2.00000000 :BAN00041: 41 0.413559 0.460369 2.00000000 :BAN00042: 42 0.442439 0.496486 2.00000000 :BAN00043: 43 0.452430 0.530109 2.00000000 :BAN00044: 44 0.460559 0.547954 1.98173528 :BAN00045: 45 0.496471 0.558965 1.93239809 :BAN00046: 46 0.498419 0.558965 1.90563735 :BAN00047: 47 0.516212 0.658526 0.09584607 :BAN00048: 48 0.519759 0.681900 0.08438321 :BAN00049: 49 0.595505 0.754798 0.00000000 :BAN00050: 50 0.595962 0.754798 0.00000000 :BAN00051: 51 0.744249 0.835007 0.00000000 :BAN00052: 52 0.783107 0.836217 0.00000000 :BAN00053: 53 0.821893 0.841613 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3104 1.2910 1.1584 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3963 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.939852 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886693 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209072 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498905 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.371294 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.841185608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768617 Ry :2S 001: 2S -59.165198753 Ry :2PP001: 2P* -50.867506566 Ry :2P 001: 2P -49.950075422 Ry :3S 001: 3S -5.833879215 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.198 0.000 0.000 -585.198 :1S 002: 1S -860.074076520 Ry :2S 002: 2S -108.206297758 Ry :2PP002: 2P* -96.562877846 Ry :2P 002: 2P -93.875590174 Ry :3S 002: 3S -12.963112996 Ry :3PP002: 3P* -9.052069643 Ry :3P 002: 3P -8.683017802 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545752601 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.069 0.000 0.000 -763.069 :1S 004: 1S -2844.676082505 Ry :2S 004: 2S -451.660250747 Ry :2PP004: 2P* -425.874559059 Ry :2P 004: 2P -395.509206159 Ry :3S 004: 3S -95.665047472 Ry :3PP004: 3P* -84.799090816 Ry :3P 004: 3P -78.880602111 Ry :3DD004: 3D* -59.858772692 Ry :3D 004: 3D -58.592612953 Ry :4S 004: 4S -18.370906397 Ry :4PP004: 4P* -14.374096293 Ry :4P 004: 4P -13.116332780 Ry :4DD004: 4D* -6.567912905 Ry :4D 004: 4D -6.349797504 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842468 0.000000 14883.132156 14888.974625 :RTO002: 2 39.261195 0.000000 34991.574237 35030.835432 :RTO003: 3 15.200765 0.000000 304.050003 319.250768 :RTO004: 4 321.194700 0.000000 350518.815481 350840.010181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213085 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213500 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000777 :DIS : CHARGE DISTANCE ( 0.0009522 for atom 1 spin 1) 0.0003430 :BIG check (qbig,qrms,qtot) 0.317D-03 0.355D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.301D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.356D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.296D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.287D+01 :INFO : Block 5 0.218D+01 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 1.0017 Expected 0.0187 Next 0.2909 All 1.0011 :INFO : Bounds 0.548D-01 0.200D+00 0.344D+00 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 5.829 RED 1.002 PRED 0.019 NEXT 0.291 :INFO : DMIXM and Projections 0.548D-01 0.291D+00 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.105D-03 ANGLE= 71.9 DEGREES :DIRB : |BROYD|= 0.436D-02 |PRATT|= 0.611D-03 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213422 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.220 0.000 0.000 155.220 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.405 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.220 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.220000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.405000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE818:818. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.86245 *10**21 V / m**2 V20 TOT/SRF= 0.74690 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43122 0.00000 0.00000 -0.43122 0.00000 0.00000 0.00000 -0.43122 0.00000 0.00000 -0.43122 0.00000 0.00000 0.00000 0.86245 0.00000 0.00000 0.86245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34397E+00 :EFG002: EFG = -1.92316 *10**21 V / m**2 V20 TOT/SRF= -1.66550 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96158 0.00000 0.00000 0.96158 0.00000 0.00000 0.00000 0.96158 0.00000 0.00000 0.96158 0.00000 0.00000 0.00000 -1.92316 0.00000 0.00000 -1.92316 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.08002 *10**21 V / m**2 V20 TOT/SRF= 0.93532 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54001 0.00000 0.00000 -0.54001 0.00000 0.00000 0.00000 -0.54001 0.00000 0.00000 -0.54001 0.00000 0.00000 0.00000 1.08002 0.00000 0.00000 1.08002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89442E-01 :EFG004: EFG = 3.38886 *10**21 V / m**2 V20 TOT/SRF= 2.93484 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69443 0.00000 0.00000 -1.69443 0.00000 0.00000 0.00000 -1.69443 0.00000 0.00000 -1.69443 0.00000 0.00000 0.00000 3.38886 0.00000 0.00000 3.38886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 736.854 0.000 0.000 736.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.286 0.000 0.000 884.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587940E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653337E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216040E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216040E-02 :DEN : DENSITY INTEGRALS = -19163.396526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28823 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04882 -0.28823 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63477 v5,v5c,v5x 0.33439 0.96916 -0.63477 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448558 -3.3448558 -3.3407507 -3.3407507 -3.3350328 :EIG00006: -3.3341606 -1.9698638 -1.9696216 -1.9690442 -1.9690442 :EIG00011: -1.9689873 -1.9689873 -1.9688781 -1.9688582 -1.9680061 :EIG00016: -1.9679607 -1.7318546 -1.7151819 -0.7947596 -0.6966968 :EIG00021: -0.5456724 -0.5456724 -0.5191342 -0.5106081 -0.5106081 :EIG00026: -0.4260608 -0.2542504 -0.1730693 0.2467069 0.2830957 :EIG00031: 0.2856321 0.3034950 0.3034950 0.3387574 0.3387574 :EIG00036: 0.3439910 0.3947511 0.4135111 0.4135111 0.4141050 :EIG00041: 0.4141050 0.4921548 0.5302684 0.5307207 0.5575815 :EIG00046: 0.5575815 0.5726567 0.6798287 0.7548552 0.7548552 :EIG00051: 0.7580798 0.7830783 0.8341020 0.8356107 0.8365229 :EIG00056: 0.8476180 0.8476180 0.8566640 0.8566640 0.8584410 :EIG00061: 0.8619351 0.8664143 0.8664143 0.8737598 0.8822702 :EIG00066: 0.8822702 0.8996899 0.9359933 0.9628327 0.9929228 :EIG00071: 1.0101666 1.0600206 1.0796963 1.0869748 1.0869748 :EIG00076: 1.1075389 1.1075389 1.1827787 1.2506609 1.2506609 :EIG00081: 1.2673706 1.3575694 1.4378317 1.4616532 1.4616532 :EIG00086: 1.5271328 1.5308338 1.5705854 1.5768000 1.5768000 :EIG00091: 1.6784329 1.6784329 1.6931632 1.7609322 1.8689759 :EIG00096: 1.9086598 1.9086598 1.9480345 1.9673900 1.9673900 :EIG00101: 1.9685362 1.9909486 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370371 0.421691 2.00000000 :BAN00039: 39 0.378961 0.441481 2.00000000 :BAN00040: 40 0.401012 0.443304 2.00000000 :BAN00041: 41 0.413536 0.460513 2.00000000 :BAN00042: 42 0.442558 0.496597 2.00000000 :BAN00043: 43 0.452472 0.530271 2.00000000 :BAN00044: 44 0.460592 0.548022 1.98177786 :BAN00045: 45 0.496623 0.559072 1.93230304 :BAN00046: 46 0.498548 0.559072 1.90566276 :BAN00047: 47 0.516321 0.658589 0.09584210 :BAN00048: 48 0.519883 0.681921 0.08441424 :BAN00049: 49 0.595644 0.754855 0.00000000 :BAN00050: 50 0.596100 0.754855 0.00000000 :BAN00051: 51 0.744300 0.834969 0.00000000 :BAN00052: 52 0.783078 0.836172 0.00000000 :BAN00053: 53 0.821864 0.841571 0.00000000 Energy to separate low and high energystates: 0.16844 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04208 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3103 1.2907 1.1582 2.4412 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3963 6.1286 0.4817 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.933118 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3744 9.9609 -1.9688 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5869 0.3955 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.890425 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208764 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.368919 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.837085183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.742029788 = 26.2114399054 sum_i Sigma_oo(i)*n(i)/2= 82.1177526603 *n/2= 82.0463578913 :EORB -0.632724616348 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241731824 Ry :2S 001: 2S -59.165094219 Ry :2PP001: 2P* -50.867410910 Ry :2P 001: 2P -49.949978986 Ry :3S 001: 3S -5.833721523 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.110 0.000 0.000 -583.110 :1S 002: 1S -860.073969569 Ry :2S 002: 2S -108.206206699 Ry :2PP002: 2P* -96.562783893 Ry :2P 002: 2P -93.875496608 Ry :3S 002: 3S -12.963056431 Ry :3PP002: 3P* -9.052013199 Ry :3P 002: 3P -8.682961912 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545796334 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.776 0.000 0.000 -762.776 :1S 004: 1S -2844.676079902 Ry :2S 004: 2S -451.660255963 Ry :2PP004: 2P* -425.874562576 Ry :2P 004: 2P -395.509210278 Ry :3S 004: 3S -95.665067406 Ry :3PP004: 3P* -84.799110017 Ry :3P 004: 3P -78.880622064 Ry :3DD004: 3D* -59.858790651 Ry :3D 004: 3D -58.592631175 Ry :4S 004: 4S -18.370941864 Ry :4PP004: 4P* -14.374132210 Ry :4P 004: 4P -13.116369419 Ry :4DD004: 4D* -6.567950756 Ry :4D 004: 4D -6.349835580 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841903 0.000000 14883.133740 14888.975643 :RTO002: 2 39.260633 0.000000 34991.568293 35030.828926 :RTO003: 3 15.200781 0.000000 304.049996 319.250777 :RTO004: 4 321.195373 0.000000 350518.813605 350840.008977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213843 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213422 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000343 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0001211 for atom 2 spin 1) 0.0000816 :BIG check (qbig,qrms,qtot) 0.404D-04 0.639D-04 0.816D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10940 DISTAN 0.284D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.815D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.259D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.263D+01 :INFO : Block 5 0.198D+01 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 0.6875 Expected 0.2909 Next 0.9627 All 0.2662 :INFO : Bounds 0.110D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 5.006 RED 0.687 PRED 0.291 NEXT 0.963 :INFO : DMIXM and Projections 0.104D+00 0.963D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.161D-03 ANGLE= 36.8 DEGREES :DIRB : |BROYD|= 0.394D-03 |PRATT|= 0.307D-03 ANGLE= 48.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213466 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.434720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 153.744 0.000 0.000 153.744 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.510 0.000 0.000 121.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 153.744 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 153.744000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.510000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE819:819. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.86426 *10**21 V / m**2 V20 TOT/SRF= 0.74847 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43213 0.00000 0.00000 -0.43213 0.00000 0.00000 0.00000 -0.43213 0.00000 0.00000 -0.43213 0.00000 0.00000 0.00000 0.86426 0.00000 0.00000 0.86426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92394 *10**21 V / m**2 V20 TOT/SRF= -1.66618 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96197 0.00000 0.00000 0.96197 0.00000 0.00000 0.00000 0.96197 0.00000 0.00000 0.96197 0.00000 0.00000 0.00000 -1.92394 0.00000 0.00000 -1.92394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07998 *10**21 V / m**2 V20 TOT/SRF= 0.93529 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53999 0.00000 0.00000 -0.53999 0.00000 0.00000 0.00000 -0.53999 0.00000 0.00000 -0.53999 0.00000 0.00000 0.00000 1.07998 0.00000 0.00000 1.07998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89454E-01 :EFG004: EFG = 3.38890 *10**21 V / m**2 V20 TOT/SRF= 2.93487 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69445 0.00000 0.00000 -1.69445 0.00000 0.00000 0.00000 -1.69445 0.00000 0.00000 -1.69445 0.00000 0.00000 0.00000 3.38890 0.00000 0.00000 3.38890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.476 0.000 0.000 737.476 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.971 0.000 0.000 883.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990919E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588176E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588176E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653345E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653345E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216046E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216046E-02 :DEN : DENSITY INTEGRALS = -19163.396079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28825 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04883 -0.28825 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63477 v5,v5c,v5x 0.33439 0.96916 -0.63477 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448661 -3.3448661 -3.3407610 -3.3407610 -3.3350522 :EIG00006: -3.3341801 -1.9698858 -1.9696436 -1.9690658 -1.9690658 :EIG00011: -1.9690089 -1.9690089 -1.9689000 -1.9688801 -1.9680277 :EIG00016: -1.9679823 -1.7318417 -1.7151693 -0.7947427 -0.6966768 :EIG00021: -0.5456589 -0.5456589 -0.5191239 -0.5105951 -0.5105951 :EIG00026: -0.4260496 -0.2542644 -0.1730829 0.2467156 0.2830859 :EIG00031: 0.2856499 0.3035112 0.3035112 0.3387454 0.3387454 :EIG00036: 0.3439873 0.3947389 0.4135260 0.4135260 0.4140905 :EIG00041: 0.4140905 0.4921380 0.5302576 0.5307083 0.5575671 :EIG00046: 0.5575671 0.5726465 0.6798284 0.7548457 0.7548457 :EIG00051: 0.7580820 0.7830845 0.8341168 0.8356013 0.8365193 :EIG00056: 0.8476315 0.8476315 0.8566755 0.8566755 0.8584532 :EIG00061: 0.8619429 0.8664263 0.8664263 0.8737721 0.8822837 :EIG00066: 0.8822837 0.8997011 0.9360009 0.9628421 0.9929270 :EIG00071: 1.0101791 1.0600175 1.0797014 1.0869751 1.0869751 :EIG00076: 1.1075431 1.1075431 1.1827830 1.2506622 1.2506622 :EIG00081: 1.2673739 1.3575668 1.4378268 1.4616536 1.4616536 :EIG00086: 1.5271220 1.5308388 1.5705745 1.5767954 1.5767954 :EIG00091: 1.6784388 1.6784388 1.6931507 1.7609304 1.8689733 :EIG00096: 1.9086558 1.9086558 1.9480372 1.9673902 1.9673902 :EIG00101: 1.9685382 1.9909542 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421681 2.00000000 :BAN00039: 39 0.378946 0.441467 2.00000000 :BAN00040: 40 0.401028 0.443289 2.00000000 :BAN00041: 41 0.413543 0.460500 2.00000000 :BAN00042: 42 0.442544 0.496580 2.00000000 :BAN00043: 43 0.452468 0.530260 2.00000000 :BAN00044: 44 0.460588 0.548012 1.98177828 :BAN00045: 45 0.496610 0.559058 1.93231409 :BAN00046: 46 0.498535 0.559058 1.90566830 :BAN00047: 47 0.516312 0.658581 0.09583636 :BAN00048: 48 0.519870 0.681919 0.08440296 :BAN00049: 49 0.595632 0.754846 0.00000000 :BAN00050: 50 0.596087 0.754846 0.00000000 :BAN00051: 51 0.744292 0.834981 0.00000000 :BAN00052: 52 0.783084 0.836186 0.00000000 :BAN00053: 53 0.821872 0.841584 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04207 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1993 0.0260 2.1175 4.3041 0.0000 1.3129 1.2892 1.1591 2.4381 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1275 0.4818 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.891183 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.888751 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209330 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499109 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.371037 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836306112 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241742023 Ry :2S 001: 2S -59.165104047 Ry :2PP001: 2P* -50.867420719 Ry :2P 001: 2P -49.949988797 Ry :3S 001: 3S -5.833734494 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.469 0.000 0.000 -583.469 :1S 002: 1S -860.074000344 Ry :2S 002: 2S -108.206234946 Ry :2PP002: 2P* -96.562812601 Ry :2P 002: 2P -93.875525255 Ry :3S 002: 3S -12.963078700 Ry :3PP002: 3P* -9.052035399 Ry :3P 002: 3P -8.682983995 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545773479 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.520 0.000 0.000 -762.520 :1S 004: 1S -2844.676069900 Ry :2S 004: 2S -451.660245249 Ry :2PP004: 2P* -425.874552020 Ry :2P 004: 2P -395.509199666 Ry :3S 004: 3S -95.665055337 Ry :3PP004: 3P* -84.799098013 Ry :3P 004: 3P -78.880609996 Ry :3DD004: 3D* -59.858778763 Ry :3D 004: 3D -58.592619263 Ry :4S 004: 4S -18.370928730 Ry :4PP004: 4P* -14.374119067 Ry :4P 004: 4P -13.116356248 Ry :4DD004: 4D* -6.567937571 Ry :4D 004: 4D -6.349822389 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841929 0.000000 14883.133811 14888.975740 :RTO002: 2 39.262409 0.000000 34991.568644 35030.831053 :RTO003: 3 15.200781 0.000000 304.049994 319.250775 :RTO004: 4 321.196479 0.000000 350518.813794 350840.010273 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214053 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213466 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000461 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000927 :DIS : CHARGE DISTANCE ( 0.0007102 for atom 1 spin 1) 0.0002645 :BIG check (qbig,qrms,qtot) 0.237D-03 0.264D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10938 DISTAN 0.600D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.345D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.265D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 3.3404 Expected 0.9627 Next 0.2030 All 3.7964 :INFO : Bounds 0.519D-01 0.200D+00 0.493D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.788 RED 3.340 PRED 0.963 NEXT 0.203 :INFO : DMIXM and Projections 0.519D-01 0.203D+00 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.162D-03 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.576D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.007 0.000 0.000 154.007 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.451 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.007 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.451000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE820:820. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.86199 *10**21 V / m**2 V20 TOT/SRF= 0.74651 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43100 0.00000 0.00000 -0.43100 0.00000 0.00000 0.00000 -0.43100 0.00000 0.00000 -0.43100 0.00000 0.00000 0.00000 0.86199 0.00000 0.00000 0.86199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.92272 *10**21 V / m**2 V20 TOT/SRF= -1.66512 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96136 0.00000 0.00000 0.96136 0.00000 0.00000 0.00000 0.96136 0.00000 0.00000 0.96136 0.00000 0.00000 0.00000 -1.92272 0.00000 0.00000 -1.92272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07991 *10**21 V / m**2 V20 TOT/SRF= 0.93523 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53996 0.00000 0.00000 -0.53996 0.00000 0.00000 0.00000 -0.53996 0.00000 0.00000 -0.53996 0.00000 0.00000 0.00000 1.07991 0.00000 0.00000 1.07991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89457E-01 :EFG004: EFG = 3.38734 *10**21 V / m**2 V20 TOT/SRF= 2.93352 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69367 0.00000 0.00000 -1.69367 0.00000 0.00000 0.00000 -1.69367 0.00000 0.00000 -1.69367 0.00000 0.00000 0.00000 3.38734 0.00000 0.00000 3.38734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.759 0.000 0.000 737.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.137 0.000 0.000 884.137 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588194E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588194E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653398E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653398E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216073E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216073E-02 :DEN : DENSITY INTEGRALS = -19163.395337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04885 -0.28826 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63477 v5,v5c,v5x 0.33439 0.96916 -0.63477 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448851 -3.3448851 -3.3407800 -3.3407800 -3.3350617 :EIG00006: -3.3341895 -1.9698844 -1.9696423 -1.9690652 -1.9690652 :EIG00011: -1.9690083 -1.9690083 -1.9688987 -1.9688787 -1.9680274 :EIG00016: -1.9679819 -1.7318401 -1.7151676 -0.7947423 -0.6966774 :EIG00021: -0.5456573 -0.5456573 -0.5191219 -0.5105934 -0.5105934 :EIG00026: -0.4260487 -0.2542667 -0.1730835 0.2467137 0.2830825 :EIG00031: 0.2856502 0.3035113 0.3035113 0.3387391 0.3387391 :EIG00036: 0.3439796 0.3947218 0.4135244 0.4135244 0.4140849 :EIG00041: 0.4140849 0.4921303 0.5302390 0.5307026 0.5575576 :EIG00046: 0.5575576 0.5726273 0.6798274 0.7548419 0.7548419 :EIG00051: 0.7580823 0.7830862 0.8341174 0.8355926 0.8365184 :EIG00056: 0.8476322 0.8476322 0.8566766 0.8566766 0.8584545 :EIG00061: 0.8619438 0.8664272 0.8664272 0.8737730 0.8822842 :EIG00066: 0.8822842 0.8997033 0.9360004 0.9628430 0.9929276 :EIG00071: 1.0101809 1.0600146 1.0797023 1.0869737 1.0869737 :EIG00076: 1.1075432 1.1075432 1.1827832 1.2506619 1.2506619 :EIG00081: 1.2673739 1.3575653 1.4378259 1.4616525 1.4616525 :EIG00086: 1.5271178 1.5308401 1.5705741 1.5767924 1.5767924 :EIG00091: 1.6784389 1.6784389 1.6931459 1.7609299 1.8689724 :EIG00096: 1.9086547 1.9086547 1.9480379 1.9673895 1.9673895 :EIG00101: 1.9685376 1.9909517 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370360 0.421674 2.00000000 :BAN00039: 39 0.378938 0.441457 2.00000000 :BAN00040: 40 0.401027 0.443279 2.00000000 :BAN00041: 41 0.413542 0.460485 2.00000000 :BAN00042: 42 0.442533 0.496572 2.00000000 :BAN00043: 43 0.452464 0.530241 2.00000000 :BAN00044: 44 0.460585 0.548007 1.98177127 :BAN00045: 45 0.496594 0.559049 1.93232293 :BAN00046: 46 0.498522 0.559049 1.90566147 :BAN00047: 47 0.516300 0.658576 0.09583993 :BAN00048: 48 0.519858 0.681917 0.08440440 :BAN00049: 49 0.595617 0.754842 0.00000000 :BAN00050: 50 0.596073 0.754842 0.00000000 :BAN00051: 51 0.744288 0.834982 0.00000000 :BAN00052: 52 0.783086 0.836187 0.00000000 :BAN00053: 53 0.821873 0.841585 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047237 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1994 0.0260 2.1175 4.3041 0.0000 1.3129 1.2892 1.1592 2.4381 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1276 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.893788 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.888389 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421406 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209331 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499097 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.371294 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836674739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241739299 Ry :2S 001: 2S -59.165111770 Ry :2PP001: 2P* -50.867427072 Ry :2P 001: 2P -49.949995271 Ry :3S 001: 3S -5.833750602 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.634 0.000 0.000 -583.634 :1S 002: 1S -860.074003389 Ry :2S 002: 2S -108.206236734 Ry :2PP002: 2P* -96.562814622 Ry :2P 002: 2P -93.875527244 Ry :3S 002: 3S -12.963077848 Ry :3PP002: 3P* -9.052034558 Ry :3P 002: 3P -8.682983121 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776661 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.676 0.000 0.000 -762.676 :1S 004: 1S -2844.676075101 Ry :2S 004: 2S -451.660249513 Ry :2PP004: 2P* -425.874556486 Ry :2P 004: 2P -395.509204061 Ry :3S 004: 3S -95.665057836 Ry :3PP004: 3P* -84.799100601 Ry :3P 004: 3P -78.880612491 Ry :3DD004: 3D* -59.858781500 Ry :3D 004: 3D -58.592621969 Ry :4S 004: 4S -18.370929163 Ry :4PP004: 4P* -14.374119430 Ry :4P 004: 4P -13.116356504 Ry :4DD004: 4D* -6.567937631 Ry :4D 004: 4D -6.349822415 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841986 0.000000 14883.133509 14888.975495 :RTO002: 2 39.262376 0.000000 34991.569346 35030.831722 :RTO003: 3 15.200789 0.000000 304.049996 319.250785 :RTO004: 4 321.196446 0.000000 350518.814017 350840.010462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214064 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001759 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0006092 for atom 1 spin 1) 0.0002282 :BIG check (qbig,qrms,qtot) 0.203D-03 0.227D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10936 DISTAN 0.569D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.309D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.261D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.9236 Expected 0.2030 Next 0.2227 All 0.9012 :INFO : Bounds 0.576D-01 0.200D+00 0.449D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.587 RED 0.924 PRED 0.203 NEXT 0.223 :INFO : DMIXM and Projections 0.576D-01 0.223D+00 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.164D-03 ANGLE= 117.9 DEGREES :DIRB : |BROYD|= 0.884D-04 |PRATT|= 0.574D-03 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213463 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.125 0.000 0.000 154.125 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.461 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.125 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.125000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE821:821. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.86231 *10**21 V / m**2 V20 TOT/SRF= 0.74679 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43116 0.00000 0.00000 -0.43116 0.00000 0.00000 0.00000 -0.43116 0.00000 0.00000 -0.43116 0.00000 0.00000 0.00000 0.86231 0.00000 0.00000 0.86231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92287 *10**21 V / m**2 V20 TOT/SRF= -1.66525 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96144 0.00000 0.00000 0.96144 0.00000 0.00000 0.00000 0.96144 0.00000 0.00000 0.96144 0.00000 0.00000 0.00000 -1.92287 0.00000 0.00000 -1.92287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07991 *10**21 V / m**2 V20 TOT/SRF= 0.93523 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53996 0.00000 0.00000 -0.53996 0.00000 0.00000 0.00000 -0.53996 0.00000 0.00000 -0.53996 0.00000 0.00000 0.00000 1.07991 0.00000 0.00000 1.07991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89458E-01 :EFG004: EFG = 3.38743 *10**21 V / m**2 V20 TOT/SRF= 2.93360 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69372 0.00000 0.00000 -1.69372 0.00000 0.00000 0.00000 -1.69372 0.00000 0.00000 -1.69372 0.00000 0.00000 0.00000 3.38743 0.00000 0.00000 3.38743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.803 0.000 0.000 737.803 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.099 0.000 0.000 884.099 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588224E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588224E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653395E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216072E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216072E-02 :DEN : DENSITY INTEGRALS = -19163.395337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83430 v5,v5c,v5x -1.04885 -0.28826 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63477 v5,v5c,v5x 0.33439 0.96916 -0.63477 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448847 -3.3448847 -3.3407796 -3.3407796 -3.3350628 :EIG00006: -3.3341907 -1.9698866 -1.9696445 -1.9690673 -1.9690673 :EIG00011: -1.9690104 -1.9690104 -1.9689008 -1.9688809 -1.9680294 :EIG00016: -1.9679840 -1.7318390 -1.7151666 -0.7947409 -0.6966756 :EIG00021: -0.5456562 -0.5456562 -0.5191211 -0.5105923 -0.5105923 :EIG00026: -0.4260478 -0.2542678 -0.1730847 0.2467146 0.2830818 :EIG00031: 0.2856518 0.3035127 0.3035127 0.3387384 0.3387384 :EIG00036: 0.3439798 0.3947218 0.4135258 0.4135258 0.4140840 :EIG00041: 0.4140840 0.4921293 0.5302393 0.5307018 0.5575569 :EIG00046: 0.5575569 0.5726277 0.6798274 0.7548413 0.7548413 :EIG00051: 0.7580825 0.7830867 0.8341187 0.8355924 0.8365181 :EIG00056: 0.8476334 0.8476334 0.8566776 0.8566776 0.8584556 :EIG00061: 0.8619444 0.8664283 0.8664283 0.8737740 0.8822854 :EIG00066: 0.8822854 0.8997042 0.9360011 0.9628438 0.9929279 :EIG00071: 1.0101820 1.0600146 1.0797027 1.0869738 1.0869738 :EIG00076: 1.1075436 1.1075436 1.1827836 1.2506620 1.2506620 :EIG00081: 1.2673742 1.3575652 1.4378255 1.4616526 1.4616526 :EIG00086: 1.5271171 1.5308405 1.5705731 1.5767922 1.5767922 :EIG00091: 1.6784394 1.6784394 1.6931451 1.7609298 1.8689722 :EIG00096: 1.9086544 1.9086544 1.9480381 1.9673896 1.9673896 :EIG00101: 1.9685378 1.9909523 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370360 0.421673 2.00000000 :BAN00039: 39 0.378937 0.441457 2.00000000 :BAN00040: 40 0.401028 0.443279 2.00000000 :BAN00041: 41 0.413543 0.460485 2.00000000 :BAN00042: 42 0.442533 0.496571 2.00000000 :BAN00043: 43 0.452463 0.530242 2.00000000 :BAN00044: 44 0.460585 0.548007 1.98177183 :BAN00045: 45 0.496594 0.559048 1.93232332 :BAN00046: 46 0.498522 0.559048 1.90566250 :BAN00047: 47 0.516300 0.658575 0.09583912 :BAN00048: 48 0.519858 0.681917 0.08440322 :BAN00049: 49 0.595617 0.754841 0.00000000 :BAN00050: 50 0.596073 0.754841 0.00000000 :BAN00051: 51 0.744288 0.834983 0.00000000 :BAN00052: 52 0.783087 0.836188 0.00000000 :BAN00053: 53 0.821874 0.841586 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1994 0.0260 2.1175 4.3041 0.0000 1.3129 1.2892 1.1591 2.4381 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1276 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.893291 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824349 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.888381 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209340 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499096 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.371303 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836696111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241740344 Ry :2S 001: 2S -59.165112106 Ry :2PP001: 2P* -50.867427495 Ry :2P 001: 2P -49.949995686 Ry :3S 001: 3S -5.833750663 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.659 0.000 0.000 -583.659 :1S 002: 1S -860.074006163 Ry :2S 002: 2S -108.206239334 Ry :2PP002: 2P* -96.562817253 Ry :2P 002: 2P -93.875529871 Ry :3S 002: 3S -12.963080029 Ry :3PP002: 3P* -9.052036732 Ry :3P 002: 3P -8.682985285 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545774528 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.644 0.000 0.000 -762.644 :1S 004: 1S -2844.676073923 Ry :2S 004: 2S -451.660248318 Ry :2PP004: 2P* -425.874555295 Ry :2P 004: 2P -395.509202868 Ry :3S 004: 3S -95.665056608 Ry :3PP004: 3P* -84.799099375 Ry :3P 004: 3P -78.880611264 Ry :3DD004: 3D* -59.858780276 Ry :3D 004: 3D -58.592620744 Ry :4S 004: 4S -18.370927949 Ry :4PP004: 4P* -14.374118218 Ry :4P 004: 4P -13.116355296 Ry :4DD004: 4D* -6.567936433 Ry :4D 004: 4D -6.349821218 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841989 0.000000 14883.133533 14888.975522 :RTO002: 2 39.262405 0.000000 34991.569339 35030.831744 :RTO003: 3 15.200786 0.000000 304.049996 319.250782 :RTO004: 4 321.196436 0.000000 350518.814022 350840.010457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157611 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235889 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214040 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213463 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000444 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000807 :DIS : CHARGE DISTANCE ( 0.0006125 for atom 1 spin 1) 0.0002293 :BIG check (qbig,qrms,qtot) 0.204D-03 0.228D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10936 DISTAN 0.572D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 1.0065 Expected 0.2227 Next 0.1181 All 1.0083 :INFO : Bounds 0.572D-01 0.200D+00 0.847D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.411 RED 1.006 PRED 0.223 NEXT 0.118 :INFO : DMIXM and Projections 0.572D-01 0.118D+00 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.157D-03 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.647D-03 |PRATT|= 0.573D-03 ANGLE= 84.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230866 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.144 0.000 0.000 154.144 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.455 0.000 0.000 121.455 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.144 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.455 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.144000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.455000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE822:822. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.86043 *10**21 V / m**2 V20 TOT/SRF= 0.74515 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43021 0.00000 0.00000 -0.43021 0.00000 0.00000 0.00000 -0.43021 0.00000 0.00000 -0.43021 0.00000 0.00000 0.00000 0.86043 0.00000 0.00000 0.86043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92268 *10**21 V / m**2 V20 TOT/SRF= -1.66509 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96134 0.00000 0.00000 0.96134 0.00000 0.00000 0.00000 0.96134 0.00000 0.00000 0.96134 0.00000 0.00000 0.00000 -1.92268 0.00000 0.00000 -1.92268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07972 *10**21 V / m**2 V20 TOT/SRF= 0.93506 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53986 0.00000 0.00000 -0.53986 0.00000 0.00000 0.00000 -0.53986 0.00000 0.00000 -0.53986 0.00000 0.00000 0.00000 1.07972 0.00000 0.00000 1.07972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89478E-01 :EFG004: EFG = 3.38561 *10**21 V / m**2 V20 TOT/SRF= 2.93203 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69281 0.00000 0.00000 -1.69281 0.00000 0.00000 0.00000 -1.69281 0.00000 0.00000 -1.69281 0.00000 0.00000 0.00000 3.38561 0.00000 0.00000 3.38561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.655 0.000 0.000 739.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.125 0.000 0.000 884.125 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588823E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588823E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653505E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653505E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :DEN : DENSITY INTEGRALS = -19163.394116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04888 -0.28829 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448907 -3.3448907 -3.3407855 -3.3407855 -3.3350700 :EIG00006: -3.3341978 -1.9699234 -1.9696813 -1.9691047 -1.9691047 :EIG00011: -1.9690478 -1.9690478 -1.9689375 -1.9689176 -1.9680672 :EIG00016: -1.9680218 -1.7318200 -1.7151478 -0.7947210 -0.6966542 :EIG00021: -0.5456356 -0.5456356 -0.5191059 -0.5105720 -0.5105720 :EIG00026: -0.4260343 -0.2542948 -0.1731076 0.2467240 0.2830688 :EIG00031: 0.2856737 0.3035314 0.3035314 0.3387231 0.3387231 :EIG00036: 0.3439710 0.3947036 0.4135420 0.4135420 0.4140622 :EIG00041: 0.4140622 0.4921168 0.5302267 0.5306951 0.5575413 :EIG00046: 0.5575413 0.5726176 0.6798269 0.7548337 0.7548337 :EIG00051: 0.7580900 0.7830964 0.8341372 0.8355768 0.8365092 :EIG00056: 0.8476507 0.8476507 0.8566921 0.8566921 0.8584719 :EIG00061: 0.8619539 0.8664430 0.8664430 0.8737894 0.8823024 :EIG00066: 0.8823024 0.8997238 0.9360097 0.9628578 0.9929324 :EIG00071: 1.0102021 1.0600089 1.0797107 1.0869715 1.0869715 :EIG00076: 1.1075473 1.1075473 1.1827898 1.2506627 1.2506627 :EIG00081: 1.2673783 1.3575594 1.4378186 1.4616518 1.4616518 :EIG00086: 1.5271000 1.5308491 1.5705545 1.5767837 1.5767837 :EIG00091: 1.6784476 1.6784476 1.6931189 1.7609286 1.8689655 :EIG00096: 1.9086465 1.9086465 1.9480444 1.9673894 1.9673894 :EIG00101: 1.9685384 1.9909584 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370351 0.421654 2.00000000 :BAN00039: 39 0.378915 0.441444 2.00000000 :BAN00040: 40 0.401045 0.443261 2.00000000 :BAN00041: 41 0.413560 0.460470 2.00000000 :BAN00042: 42 0.442515 0.496558 2.00000000 :BAN00043: 43 0.452459 0.530229 2.00000000 :BAN00044: 44 0.460578 0.548001 1.98176365 :BAN00045: 45 0.496580 0.559032 1.93233762 :BAN00046: 46 0.498510 0.559032 1.90565815 :BAN00047: 47 0.516289 0.658569 0.09583805 :BAN00048: 48 0.519846 0.681915 0.08440186 :BAN00049: 49 0.595606 0.754834 0.00000000 :BAN00050: 50 0.596062 0.754834 0.00000000 :BAN00051: 51 0.744282 0.834998 0.00000000 :BAN00052: 52 0.783096 0.836206 0.00000000 :BAN00053: 53 0.821886 0.841603 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1994 0.0260 2.1175 4.3041 0.0000 1.3129 1.2892 1.1591 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1276 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.892336 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.888203 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209404 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499070 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372293 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837387660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241690145 Ry :2S 001: 2S -59.165078784 Ry :2PP001: 2P* -50.867391515 Ry :2P 001: 2P -49.949959949 Ry :3S 001: 3S -5.833755106 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.733 0.000 0.000 -584.733 :1S 002: 1S -860.074067126 Ry :2S 002: 2S -108.206293394 Ry :2PP002: 2P* -96.562872591 Ry :2P 002: 2P -93.875585039 Ry :3S 002: 3S -12.963118206 Ry :3PP002: 3P* -9.052074801 Ry :3P 002: 3P -8.683023075 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545762335 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.711 0.000 0.000 -762.711 :1S 004: 1S -2844.676083892 Ry :2S 004: 2S -451.660253919 Ry :2PP004: 2P* -425.874561845 Ry :2P 004: 2P -395.509209083 Ry :3S 004: 3S -95.665053898 Ry :3PP004: 3P* -84.799097081 Ry :3P 004: 3P -78.880608538 Ry :3DD004: 3D* -59.858778693 Ry :3D 004: 3D -58.592619010 Ry :4S 004: 4S -18.370916095 Ry :4PP004: 4P* -14.374106094 Ry :4P 004: 4P -13.116342743 Ry :4DD004: 4D* -6.567923153 Ry :4D 004: 4D -6.349807804 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842159 0.000000 14883.132534 14888.974693 :RTO002: 2 39.262892 0.000000 34991.570897 35030.833789 :RTO003: 3 15.200803 0.000000 304.050007 319.250810 :RTO004: 4 321.196386 0.000000 350518.815021 350840.011407 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213922 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230866 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000344 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0006178 for atom 1 spin 1) 0.0002284 :BIG check (qbig,qrms,qtot) 0.206D-03 0.232D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10924 DISTAN 0.540D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.317D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.256D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9801 Expected 0.1181 Next 0.0864 All 1.0102 :INFO : Bounds 0.566D-01 0.200D+00 0.116D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.980 PRED 0.118 NEXT 0.086 :INFO : DMIXM and Projections 0.566D-01 0.864D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.142D-03 ANGLE= 71.6 DEGREES :DIRB : |BROYD|= 0.356D-03 |PRATT|= 0.571D-03 ANGLE= 85.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213467 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.922 0.000 0.000 154.922 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.414 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.922 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.414000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE823:823. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.85971 *10**21 V / m**2 V20 TOT/SRF= 0.74453 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42985 0.00000 0.00000 -0.42985 0.00000 0.00000 0.00000 -0.42985 0.00000 0.00000 -0.42985 0.00000 0.00000 0.00000 0.85971 0.00000 0.00000 0.85971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92244 *10**21 V / m**2 V20 TOT/SRF= -1.66488 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96122 0.00000 0.00000 0.96122 0.00000 0.00000 0.00000 0.96122 0.00000 0.00000 0.96122 0.00000 0.00000 0.00000 -1.92244 0.00000 0.00000 -1.92244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.38433 *10**21 V / m**2 V20 TOT/SRF= 2.93092 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69217 0.00000 0.00000 -1.69217 0.00000 0.00000 0.00000 -1.69217 0.00000 0.00000 -1.69217 0.00000 0.00000 0.00000 3.38433 0.00000 0.00000 3.38433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.437 0.000 0.000 740.437 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.272 0.000 0.000 884.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216138E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216138E-02 :DEN : DENSITY INTEGRALS = -19163.393297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04889 -0.28830 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448899 -3.3448899 -3.3407846 -3.3407846 -3.3350707 :EIG00006: -3.3341985 -1.9699365 -1.9696943 -1.9691181 -1.9691181 :EIG00011: -1.9690613 -1.9690613 -1.9689505 -1.9689306 -1.9680809 :EIG00016: -1.9680355 -1.7318156 -1.7151434 -0.7947170 -0.6966503 :EIG00021: -0.5456306 -0.5456306 -0.5191024 -0.5105670 -0.5105670 :EIG00026: -0.4260317 -0.2543032 -0.1731147 0.2467258 0.2830657 :EIG00031: 0.2856783 0.3035349 0.3035349 0.3387189 0.3387189 :EIG00036: 0.3439688 0.3947003 0.4135448 0.4135448 0.4140560 :EIG00041: 0.4140560 0.4921140 0.5302255 0.5306940 0.5575377 :EIG00046: 0.5575377 0.5726172 0.6798266 0.7548322 0.7548322 :EIG00051: 0.7580920 0.7830983 0.8341405 0.8355726 0.8365058 :EIG00056: 0.8476539 0.8476539 0.8566948 0.8566948 0.8584751 :EIG00061: 0.8619554 0.8664456 0.8664456 0.8737922 0.8823053 :EIG00066: 0.8823053 0.8997290 0.9360107 0.9628609 0.9929324 :EIG00071: 1.0102071 1.0600069 1.0797126 1.0869705 1.0869705 :EIG00076: 1.1075474 1.1075474 1.1827909 1.2506624 1.2506624 :EIG00081: 1.2673786 1.3575573 1.4378166 1.4616514 1.4616514 :EIG00086: 1.5270954 1.5308514 1.5705490 1.5767813 1.5767813 :EIG00091: 1.6784493 1.6784493 1.6931106 1.7609281 1.8689629 :EIG00096: 1.9086439 1.9086439 1.9480455 1.9673890 1.9673890 :EIG00101: 1.9685378 1.9909593 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370349 0.421648 2.00000000 :BAN00039: 39 0.378909 0.441442 2.00000000 :BAN00040: 40 0.401048 0.443257 2.00000000 :BAN00041: 41 0.413563 0.460467 2.00000000 :BAN00042: 42 0.442511 0.496555 2.00000000 :BAN00043: 43 0.452458 0.530228 2.00000000 :BAN00044: 44 0.460576 0.548000 1.98176206 :BAN00045: 45 0.496578 0.559029 1.93234147 :BAN00046: 46 0.498507 0.559029 1.90565817 :BAN00047: 47 0.516287 0.658568 0.09583721 :BAN00048: 48 0.519843 0.681914 0.08440109 :BAN00049: 49 0.595605 0.754832 0.00000000 :BAN00050: 50 0.596061 0.754832 0.00000000 :BAN00051: 51 0.744281 0.835001 0.00000000 :BAN00052: 52 0.783098 0.836209 0.00000000 :BAN00053: 53 0.821888 0.841606 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1994 0.0260 2.1175 4.3041 0.0000 1.3129 1.2892 1.1591 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1276 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.891697 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.888281 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209407 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372711 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837641825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241663914 Ry :2S 001: 2S -59.165061787 Ry :2PP001: 2P* -50.867373153 Ry :2P 001: 2P -49.949941709 Ry :3S 001: 3S -5.833754142 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.194 0.000 0.000 -585.194 :1S 002: 1S -860.074091793 Ry :2S 002: 2S -108.206314595 Ry :2PP002: 2P* -96.562894423 Ry :2P 002: 2P -93.875606787 Ry :3S 002: 3S -12.963131935 Ry :3PP002: 3P* -9.052088491 Ry :3P 002: 3P -8.683036639 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545762862 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.859 0.000 0.000 -762.859 :1S 004: 1S -2844.676094076 Ry :2S 004: 2S -451.660261986 Ry :2PP004: 2P* -425.874570370 Ry :2P 004: 2P -395.509217446 Ry :3S 004: 3S -95.665057946 Ry :3PP004: 3P* -84.799101331 Ry :3P 004: 3P -78.880612577 Ry :3DD004: 3D* -59.858783285 Ry :3D 004: 3D -58.592623529 Ry :4S 004: 4S -18.370915615 Ry :4PP004: 4P* -14.374105472 Ry :4P 004: 4P -13.116341901 Ry :4DD004: 4D* -6.567921927 Ry :4D 004: 4D -6.349806508 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842206 0.000000 14883.132111 14888.974317 :RTO002: 2 39.263057 0.000000 34991.571875 35030.834932 :RTO003: 3 15.200814 0.000000 304.050012 319.250826 :RTO004: 4 321.196419 0.000000 350518.815528 350840.011947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236357 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213935 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213467 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002295 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000393 :DIS : CHARGE DISTANCE ( 0.0006336 for atom 1 spin 1) 0.0002349 :BIG check (qbig,qrms,qtot) 0.211D-03 0.239D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10919 DISTAN 0.532D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.321D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.253D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 1.0007 Expected 0.0864 Next 0.0442 All 1.0133 :INFO : Bounds 0.558D-01 0.200D+00 0.226D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 1.001 PRED 0.086 NEXT 0.044 :INFO : DMIXM and Projections 0.558D-01 0.442D-01 :DIRP : |BROYD|= 0.266D-03 |PRATT|= 0.134D-03 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.911D-03 |PRATT|= 0.570D-03 ANGLE= 132.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446697 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.243 0.000 0.000 155.243 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.413 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.243 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.243000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.413000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE824:824. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.86395 *10**21 V / m**2 V20 TOT/SRF= 0.74821 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43198 0.00000 0.00000 -0.43198 0.00000 0.00000 0.00000 -0.43198 0.00000 0.00000 -0.43198 0.00000 0.00000 0.00000 0.86395 0.00000 0.00000 0.86395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92346 *10**21 V / m**2 V20 TOT/SRF= -1.66576 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96173 0.00000 0.00000 0.96173 0.00000 0.00000 0.00000 0.96173 0.00000 0.00000 0.96173 0.00000 0.00000 0.00000 -1.92346 0.00000 0.00000 -1.92346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07951 *10**21 V / m**2 V20 TOT/SRF= 0.93489 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89474E-01 :EFG004: EFG = 3.38351 *10**21 V / m**2 V20 TOT/SRF= 2.93021 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69176 0.00000 0.00000 -1.69176 0.00000 0.00000 0.00000 -1.69176 0.00000 0.00000 -1.69176 0.00000 0.00000 0.00000 3.38351 0.00000 0.00000 3.38351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.386 0.000 0.000 740.386 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.470 0.000 0.000 884.470 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3989854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3589834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653603E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653603E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216156E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216156E-02 :DEN : DENSITY INTEGRALS = -19163.392307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04885 -0.28826 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448675 -3.3448675 -3.3407623 -3.3407623 -3.3350699 :EIG00006: -3.3341977 -1.9699374 -1.9696953 -1.9691188 -1.9691188 :EIG00011: -1.9690619 -1.9690619 -1.9689513 -1.9689314 -1.9680818 :EIG00016: -1.9680363 -1.7318262 -1.7151539 -0.7947273 -0.6966613 :EIG00021: -0.5456417 -0.5456417 -0.5191114 -0.5105779 -0.5105779 :EIG00026: -0.4260400 -0.2542944 -0.1731094 0.2467228 0.2830735 :EIG00031: 0.2856673 0.3035247 0.3035247 0.3387268 0.3387268 :EIG00036: 0.3439805 0.3947270 0.4135365 0.4135365 0.4140660 :EIG00041: 0.4140660 0.4921181 0.5302522 0.5306963 0.5575493 :EIG00046: 0.5575493 0.5726431 0.6798272 0.7548354 0.7548354 :EIG00051: 0.7580861 0.7830898 0.8341285 0.8355855 0.8365067 :EIG00056: 0.8476426 0.8476426 0.8566849 0.8566849 0.8584645 :EIG00061: 0.8619484 0.8664356 0.8664356 0.8737821 0.8822939 :EIG00066: 0.8822939 0.8997189 0.9360038 0.9628525 0.9929256 :EIG00071: 1.0101961 1.0600098 1.0797078 1.0869722 1.0869722 :EIG00076: 1.1075434 1.1075434 1.1827862 1.2506610 1.2506610 :EIG00081: 1.2673738 1.3575596 1.4378185 1.4616523 1.4616523 :EIG00086: 1.5271048 1.5308469 1.5705548 1.5767870 1.5767870 :EIG00091: 1.6784447 1.6784447 1.6931222 1.7609269 1.8689641 :EIG00096: 1.9086466 1.9086466 1.9480387 1.9673883 1.9673883 :EIG00101: 1.9685354 1.9909572 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370357 0.421662 2.00000000 :BAN00039: 39 0.378923 0.441452 2.00000000 :BAN00040: 40 0.401039 0.443270 2.00000000 :BAN00041: 41 0.413554 0.460487 2.00000000 :BAN00042: 42 0.442526 0.496560 2.00000000 :BAN00043: 43 0.452462 0.530255 2.00000000 :BAN00044: 44 0.460580 0.548002 1.98177868 :BAN00045: 45 0.496599 0.559040 1.93233003 :BAN00046: 46 0.498522 0.559040 1.90567747 :BAN00047: 47 0.516305 0.658573 0.09582627 :BAN00048: 48 0.519858 0.681916 0.08438755 :BAN00049: 49 0.595622 0.754835 0.00000000 :BAN00050: 50 0.596078 0.754835 0.00000000 :BAN00051: 51 0.744284 0.834991 0.00000000 :BAN00052: 52 0.783090 0.836198 0.00000000 :BAN00053: 53 0.821880 0.841595 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1993 0.0260 2.1175 4.3041 0.0000 1.3130 1.2891 1.1591 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1275 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.885548 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.888962 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421400 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209374 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499083 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372519 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837474505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241666862 Ry :2S 001: 2S -59.165061367 Ry :2PP001: 2P* -50.867373395 Ry :2P 001: 2P -49.949941887 Ry :3S 001: 3S -5.833739652 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.207 0.000 0.000 -585.207 :1S 002: 1S -860.074098016 Ry :2S 002: 2S -108.206318564 Ry :2PP002: 2P* -96.562898744 Ry :2P 002: 2P -93.875611059 Ry :3S 002: 3S -12.963133012 Ry :3PP002: 3P* -9.052089555 Ry :3P 002: 3P -8.683037659 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770086 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.032 0.000 0.000 -763.032 :1S 004: 1S -2844.676105971 Ry :2S 004: 2S -451.660273690 Ry :2PP004: 2P* -425.874582114 Ry :2P 004: 2P -395.509229175 Ry :3S 004: 3S -95.665069334 Ry :3PP004: 3P* -84.799112734 Ry :3P 004: 3P -78.880623965 Ry :3DD004: 3D* -59.858794712 Ry :3D 004: 3D -58.592634950 Ry :4S 004: 4S -18.370926704 Ry :4PP004: 4P* -14.374116550 Ry :4P 004: 4P -13.116352963 Ry :4DD004: 4D* -6.567932951 Ry :4D 004: 4D -6.349817526 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842068 0.000000 14883.132648 14888.974716 :RTO002: 2 39.263048 0.000000 34991.572788 35030.835836 :RTO003: 3 15.200806 0.000000 304.050006 319.250812 :RTO004: 4 321.196572 0.000000 350518.815655 350840.012227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463039 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214003 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000393 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000541 :DIS : CHARGE DISTANCE ( 0.0007093 for atom 1 spin 1) 0.0002680 :BIG check (qbig,qrms,qtot) 0.236D-03 0.269D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10919 DISTAN 0.582D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.357D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.252D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 1.1028 Expected 0.0442 Next 0.0359 All 1.1108 :INFO : Bounds 0.503D-01 0.200D+00 0.278D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 1.103 PRED 0.044 NEXT 0.036 :INFO : DMIXM and Projections 0.503D-01 0.359D-01 :DIRP : |BROYD|= 0.832D-04 |PRATT|= 0.129D-03 ANGLE= 140.5 DEGREES :DIRB : |BROYD|= 0.335D-03 |PRATT|= 0.569D-03 ANGLE= 140.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472592 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233568 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.179 0.000 0.000 155.179 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.438 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.179 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.179000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.438000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE825:825. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.86487 *10**21 V / m**2 V20 TOT/SRF= 0.74900 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43243 0.00000 0.00000 -0.43243 0.00000 0.00000 0.00000 -0.43243 0.00000 0.00000 -0.43243 0.00000 0.00000 0.00000 0.86487 0.00000 0.00000 0.86487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92382 *10**21 V / m**2 V20 TOT/SRF= -1.66608 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96191 0.00000 0.00000 0.96191 0.00000 0.00000 0.00000 0.96191 0.00000 0.00000 0.96191 0.00000 0.00000 0.00000 -1.92382 0.00000 0.00000 -1.92382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07949 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07949 0.00000 0.00000 1.07949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.38340 *10**21 V / m**2 V20 TOT/SRF= 2.93011 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69170 0.00000 0.00000 -1.69170 0.00000 0.00000 0.00000 -1.69170 0.00000 0.00000 -1.69170 0.00000 0.00000 0.00000 3.38340 0.00000 0.00000 3.38340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.435 0.000 0.000 740.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.479 0.000 0.000 884.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216157E-02 :DEN : DENSITY INTEGRALS = -19163.392175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28825 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04884 -0.28825 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63479 v5,v5c,v5x 0.33439 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448614 -3.3448614 -3.3407562 -3.3407562 -3.3350691 :EIG00006: -3.3341969 -1.9699387 -1.9696966 -1.9691200 -1.9691200 :EIG00011: -1.9690631 -1.9690631 -1.9689525 -1.9689326 -1.9680830 :EIG00016: -1.9680375 -1.7318276 -1.7151553 -0.7947288 -0.6966628 :EIG00021: -0.5456432 -0.5456432 -0.5191127 -0.5105794 -0.5105794 :EIG00026: -0.4260412 -0.2542934 -0.1731091 0.2467227 0.2830750 :EIG00031: 0.2856658 0.3035233 0.3035233 0.3387284 0.3387284 :EIG00036: 0.3439833 0.3947334 0.4135355 0.4135355 0.4140678 :EIG00041: 0.4140678 0.4921191 0.5302590 0.5306969 0.5575520 :EIG00046: 0.5575520 0.5726498 0.6798275 0.7548361 0.7548361 :EIG00051: 0.7580850 0.7830882 0.8341269 0.8355884 0.8365067 :EIG00056: 0.8476411 0.8476411 0.8566835 0.8566835 0.8584630 :EIG00061: 0.8619474 0.8664343 0.8664343 0.8737808 0.8822924 :EIG00066: 0.8822924 0.8997174 0.9360030 0.9628514 0.9929243 :EIG00071: 1.0101946 1.0600104 1.0797071 1.0869726 1.0869726 :EIG00076: 1.1075428 1.1075428 1.1827855 1.2506608 1.2506608 :EIG00081: 1.2673729 1.3575600 1.4378187 1.4616526 1.4616526 :EIG00086: 1.5271065 1.5308463 1.5705553 1.5767881 1.5767881 :EIG00091: 1.6784440 1.6784440 1.6931241 1.7609265 1.8689643 :EIG00096: 1.9086469 1.9086469 1.9480374 1.9673882 1.9673882 :EIG00101: 1.9685350 1.9909573 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370359 0.421665 2.00000000 :BAN00039: 39 0.378925 0.441455 2.00000000 :BAN00040: 40 0.401038 0.443273 2.00000000 :BAN00041: 41 0.413553 0.460492 2.00000000 :BAN00042: 42 0.442530 0.496561 2.00000000 :BAN00043: 43 0.452463 0.530261 2.00000000 :BAN00044: 44 0.460581 0.548002 1.98178262 :BAN00045: 45 0.496605 0.559043 1.93232724 :BAN00046: 46 0.498526 0.559043 1.90568203 :BAN00047: 47 0.516309 0.658574 0.09582357 :BAN00048: 48 0.519861 0.681917 0.08438455 :BAN00049: 49 0.595627 0.754836 0.00000000 :BAN00050: 50 0.596082 0.754836 0.00000000 :BAN00051: 51 0.744284 0.834990 0.00000000 :BAN00052: 52 0.783088 0.836196 0.00000000 :BAN00053: 53 0.821878 0.841594 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1993 0.0260 2.1175 4.3041 0.0000 1.3130 1.2891 1.1591 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1274 0.4818 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.884023 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.889125 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421402 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209372 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499087 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3255 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372483 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837422676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241667341 Ry :2S 001: 2S -59.165060291 Ry :2PP001: 2P* -50.867372561 Ry :2P 001: 2P -49.949941030 Ry :3S 001: 3S -5.833735369 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.247 0.000 0.000 -585.247 :1S 002: 1S -860.074100088 Ry :2S 002: 2S -108.206320209 Ry :2PP002: 2P* -96.562900450 Ry :2P 002: 2P -93.875612758 Ry :3S 002: 3S -12.963134292 Ry :3PP002: 3P* -9.052090833 Ry :3P 002: 3P -8.683038932 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545771325 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.040 0.000 0.000 -763.040 :1S 004: 1S -2844.676107821 Ry :2S 004: 2S -451.660275444 Ry :2PP004: 2P* -425.874583888 Ry :2P 004: 2P -395.509230941 Ry :3S 004: 3S -95.665070923 Ry :3PP004: 3P* -84.799114331 Ry :3P 004: 3P -78.880625555 Ry :3DD004: 3D* -59.858796323 Ry :3D 004: 3D -58.592636558 Ry :4S 004: 4S -18.370928168 Ry :4PP004: 4P* -14.374118013 Ry :4P 004: 4P -13.116354422 Ry :4DD004: 4D* -6.567934407 Ry :4D 004: 4D -6.349818981 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842039 0.000000 14883.132748 14888.974787 :RTO002: 2 39.263065 0.000000 34991.572949 35030.836013 :RTO003: 3 15.200805 0.000000 304.050006 319.250811 :RTO004: 4 321.196594 0.000000 350518.815668 350840.012262 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236745 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214019 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233568 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000565 :DIS : CHARGE DISTANCE ( 0.0007371 for atom 1 spin 1) 0.0002791 :BIG check (qbig,qrms,qtot) 0.246D-03 0.280D-03 0.279D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10919 DISTAN 0.601D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.371D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.251D+01 :INFO : Block 5 0.207D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 1.0355 Expected 0.0359 Next 0.0270 All 1.0384 :INFO : Bounds 0.484D-01 0.200D+00 0.371D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 1.035 PRED 0.036 NEXT 0.027 :INFO : DMIXM and Projections 0.484D-01 0.270D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.125D-03 ANGLE= 149.1 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.569D-03 ANGLE= 142.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.188 0.000 0.000 155.188 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.439 0.000 0.000 121.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.188 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.439000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE826:826. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.86547 *10**21 V / m**2 V20 TOT/SRF= 0.74952 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43273 0.00000 0.00000 -0.43273 0.00000 0.00000 0.00000 -0.43273 0.00000 0.00000 -0.43273 0.00000 0.00000 0.00000 0.86547 0.00000 0.00000 0.86547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92454 *10**21 V / m**2 V20 TOT/SRF= -1.66670 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96227 0.00000 0.00000 0.96227 0.00000 0.00000 0.00000 0.96227 0.00000 0.00000 0.96227 0.00000 0.00000 0.00000 -1.92454 0.00000 0.00000 -1.92454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07939 *10**21 V / m**2 V20 TOT/SRF= 0.93478 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 -0.53969 0.00000 0.00000 -0.53969 0.00000 0.00000 0.00000 1.07939 0.00000 0.00000 1.07939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89469E-01 :EFG004: EFG = 3.38292 *10**21 V / m**2 V20 TOT/SRF= 2.92969 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69146 0.00000 0.00000 -1.69146 0.00000 0.00000 0.00000 -1.69146 0.00000 0.00000 -1.69146 0.00000 0.00000 0.00000 3.38292 0.00000 0.00000 3.38292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.671 0.000 0.000 740.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.496 0.000 0.000 884.496 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990825E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216158E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216158E-02 :DEN : DENSITY INTEGRALS = -19163.392158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04882 -0.28824 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63479 v5,v5c,v5x 0.33439 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448461 -3.3448461 -3.3407409 -3.3407409 -3.3350619 :EIG00006: -3.3341898 -1.9699390 -1.9696969 -1.9691201 -1.9691201 :EIG00011: -1.9690632 -1.9690632 -1.9689528 -1.9689329 -1.9680832 :EIG00016: -1.9680378 -1.7318306 -1.7151583 -0.7947333 -0.6966681 :EIG00021: -0.5456465 -0.5456465 -0.5191156 -0.5105826 -0.5105826 :EIG00026: -0.4260444 -0.2542914 -0.1731084 0.2467216 0.2830790 :EIG00031: 0.2856610 0.3035188 0.3035188 0.3387332 0.3387332 :EIG00036: 0.3439891 0.3947479 0.4135320 0.4135320 0.4140724 :EIG00041: 0.4140724 0.4921241 0.5302748 0.5307009 0.5575601 :EIG00046: 0.5575601 0.5726652 0.6798280 0.7548393 0.7548393 :EIG00051: 0.7580833 0.7830848 0.8341235 0.8355948 0.8365065 :EIG00056: 0.8476380 0.8476380 0.8566805 0.8566805 0.8584599 :EIG00061: 0.8619454 0.8664314 0.8664314 0.8737779 0.8822893 :EIG00066: 0.8822893 0.8997143 0.9360013 0.9628489 0.9929215 :EIG00071: 1.0101914 1.0600120 1.0797055 1.0869733 1.0869733 :EIG00076: 1.1075410 1.1075410 1.1827841 1.2506601 1.2506601 :EIG00081: 1.2673708 1.3575604 1.4378193 1.4616532 1.4616532 :EIG00086: 1.5271101 1.5308452 1.5705563 1.5767906 1.5767906 :EIG00091: 1.6784426 1.6784426 1.6931281 1.7609256 1.8689645 :EIG00096: 1.9086475 1.9086475 1.9480347 1.9673881 1.9673881 :EIG00101: 1.9685340 1.9909574 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370363 0.421671 2.00000000 :BAN00039: 39 0.378932 0.441463 2.00000000 :BAN00040: 40 0.401035 0.443282 2.00000000 :BAN00041: 41 0.413549 0.460505 2.00000000 :BAN00042: 42 0.442539 0.496566 2.00000000 :BAN00043: 43 0.452466 0.530277 2.00000000 :BAN00044: 44 0.460583 0.548006 1.98178800 :BAN00045: 45 0.496619 0.559051 1.93231626 :BAN00046: 46 0.498536 0.559051 1.90568368 :BAN00047: 47 0.516319 0.658578 0.09581705 :BAN00048: 48 0.519871 0.681918 0.08438000 :BAN00049: 49 0.595638 0.754839 0.00000000 :BAN00050: 50 0.596093 0.754839 0.00000000 :BAN00051: 51 0.744287 0.834987 0.00000000 :BAN00052: 52 0.783085 0.836193 0.00000000 :BAN00053: 53 0.821876 0.841590 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04207 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1992 0.0260 2.1175 4.3041 0.0000 1.3130 1.2890 1.1590 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1274 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.881937 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5873 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.889522 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421413 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209365 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499095 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372413 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837214891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241663180 Ry :2S 001: 2S -59.165053053 Ry :2PP001: 2P* -50.867365774 Ry :2P 001: 2P -49.949934202 Ry :3S 001: 3S -5.833722756 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.420 0.000 0.000 -585.420 :1S 002: 1S -860.074099364 Ry :2S 002: 2S -108.206319184 Ry :2PP002: 2P* -96.562899435 Ry :2P 002: 2P -93.875611741 Ry :3S 002: 3S -12.963134446 Ry :3PP002: 3P* -9.052091012 Ry :3P 002: 3P -8.683039141 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545779410 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.055 0.000 0.000 -763.055 :1S 004: 1S -2844.676113216 Ry :2S 004: 2S -451.660280371 Ry :2PP004: 2P* -425.874588913 Ry :2P 004: 2P -395.509235932 Ry :3S 004: 3S -95.665075018 Ry :3PP004: 3P* -84.799118467 Ry :3P 004: 3P -78.880629649 Ry :3DD004: 3D* -59.858800527 Ry :3D 004: 3D -58.592640748 Ry :4S 004: 4S -18.370931468 Ry :4PP004: 4P* -14.374121296 Ry :4P 004: 4P -13.116357675 Ry :4DD004: 4D* -6.567937615 Ry :4D 004: 4D -6.349822180 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841980 0.000000 14883.132760 14888.974739 :RTO002: 2 39.263080 0.000000 34991.573240 35030.836319 :RTO003: 3 15.200817 0.000000 304.050008 319.250826 :RTO004: 4 321.196627 0.000000 350518.815640 350840.012267 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0461817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237001 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214126 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213490 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003143 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000505 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000603 :DIS : CHARGE DISTANCE ( 0.0008196 for atom 1 spin 1) 0.0003111 :BIG check (qbig,qrms,qtot) 0.273D-03 0.312D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10920 DISTAN 0.659D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.413D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.248D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.1048 Expected 0.0270 Next 0.0308 All 1.1123 :INFO : Bounds 0.435D-01 0.200D+00 0.325D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 1.105 PRED 0.027 NEXT 0.031 :INFO : DMIXM and Projections 0.435D-01 0.308D-01 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.121D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.568D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.251 0.000 0.000 155.251 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.441 0.000 0.000 121.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.251 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.251000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.441000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE827:827. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.86427 *10**21 V / m**2 V20 TOT/SRF= 0.74848 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43214 0.00000 0.00000 -0.43214 0.00000 0.00000 0.00000 -0.43214 0.00000 0.00000 -0.43214 0.00000 0.00000 0.00000 0.86427 0.00000 0.00000 0.86427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92387 *10**21 V / m**2 V20 TOT/SRF= -1.66612 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 -1.92387 0.00000 0.00000 -1.92387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07943 *10**21 V / m**2 V20 TOT/SRF= 0.93481 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 -0.53971 0.00000 0.00000 -0.53971 0.00000 0.00000 0.00000 1.07943 0.00000 0.00000 1.07943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89468E-01 :EFG004: EFG = 3.38295 *10**21 V / m**2 V20 TOT/SRF= 2.92972 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69148 0.00000 0.00000 -1.69148 0.00000 0.00000 0.00000 -1.69148 0.00000 0.00000 -1.69148 0.00000 0.00000 0.00000 3.38295 0.00000 0.00000 3.38295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.457 0.000 0.000 740.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.570 0.000 0.000 884.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590394E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653627E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216159E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216159E-02 :DEN : DENSITY INTEGRALS = -19163.392217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04883 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63479 v5,v5c,v5x 0.33439 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448541 -3.3448541 -3.3407489 -3.3407489 -3.3350621 :EIG00006: -3.3341900 -1.9699330 -1.9696908 -1.9691144 -1.9691144 :EIG00011: -1.9690575 -1.9690575 -1.9689468 -1.9689269 -1.9680774 :EIG00016: -1.9680320 -1.7318318 -1.7151594 -0.7947349 -0.6966700 :EIG00021: -0.5456477 -0.5456477 -0.5191162 -0.5105837 -0.5105837 :EIG00026: -0.4260452 -0.2542895 -0.1731057 0.2467199 0.2830788 :EIG00031: 0.2856594 0.3035173 0.3035173 0.3387328 0.3387328 :EIG00036: 0.3439860 0.3947410 0.4135302 0.4135302 0.4140727 :EIG00041: 0.4140727 0.4921244 0.5302667 0.5307010 0.5575581 :EIG00046: 0.5575581 0.5726570 0.6798277 0.7548394 0.7548394 :EIG00051: 0.7580837 0.7830853 0.8341219 0.8355925 0.8365073 :EIG00056: 0.8476366 0.8476366 0.8566796 0.8566796 0.8584589 :EIG00061: 0.8619448 0.8664303 0.8664303 0.8737767 0.8822879 :EIG00066: 0.8822879 0.8997135 0.9360003 0.9628481 0.9929220 :EIG00071: 1.0101904 1.0600115 1.0797053 1.0869727 1.0869727 :EIG00076: 1.1075409 1.1075409 1.1827839 1.2506601 1.2506601 :EIG00081: 1.2673711 1.3575605 1.4378200 1.4616527 1.4616527 :EIG00086: 1.5271101 1.5308449 1.5705582 1.5767899 1.5767899 :EIG00091: 1.6784420 1.6784420 1.6931283 1.7609263 1.8689648 :EIG00096: 1.9086479 1.9086479 1.9480355 1.9673881 1.9673881 :EIG00101: 1.9685340 1.9909557 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370361 0.421670 2.00000000 :BAN00039: 39 0.378931 0.441460 2.00000000 :BAN00040: 40 0.401033 0.443280 2.00000000 :BAN00041: 41 0.413548 0.460499 2.00000000 :BAN00042: 42 0.442536 0.496566 2.00000000 :BAN00043: 43 0.452465 0.530269 2.00000000 :BAN00044: 44 0.460582 0.548006 1.98178504 :BAN00045: 45 0.496612 0.559049 1.93232195 :BAN00046: 46 0.498532 0.559049 1.90568311 :BAN00047: 47 0.516315 0.658577 0.09582352 :BAN00048: 48 0.519868 0.681918 0.08438637 :BAN00049: 49 0.595633 0.754839 0.00000000 :BAN00050: 50 0.596089 0.754839 0.00000000 :BAN00051: 51 0.744287 0.834986 0.00000000 :BAN00052: 52 0.783085 0.836191 0.00000000 :BAN00053: 53 0.821875 0.841589 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1993 0.0260 2.1175 4.3041 0.0000 1.3130 1.2891 1.1590 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1274 0.4818 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.884216 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5872 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.889355 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209349 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499093 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372418 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837243905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241663420 Ry :2S 001: 2S -59.165055991 Ry :2PP001: 2P* -50.867368352 Ry :2P 001: 2P -49.949936812 Ry :3S 001: 3S -5.833728297 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.280 0.000 0.000 -585.280 :1S 002: 1S -860.074091630 Ry :2S 002: 2S -108.206312209 Ry :2PP002: 2P* -96.562892343 Ry :2P 002: 2P -93.875604665 Ry :3S 002: 3S -12.963128459 Ry :3PP002: 3P* -9.052085036 Ry :3P 002: 3P -8.683033183 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545781144 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.116 0.000 0.000 -763.116 :1S 004: 1S -2844.676113358 Ry :2S 004: 2S -451.660280794 Ry :2PP004: 2P* -425.874589276 Ry :2P 004: 2P -395.509236316 Ry :3S 004: 3S -95.665075951 Ry :3PP004: 3P* -84.799119375 Ry :3P 004: 3P -78.880630581 Ry :3DD004: 3D* -59.858801393 Ry :3D 004: 3D -58.592641623 Ry :4S 004: 4S -18.370932791 Ry :4PP004: 4P* -14.374122622 Ry :4P 004: 4P -13.116359010 Ry :4DD004: 4D* -6.567938953 Ry :4D 004: 4D -6.349823520 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842001 0.000000 14883.132687 14888.974688 :RTO002: 2 39.262996 0.000000 34991.573085 35030.836081 :RTO003: 3 15.200818 0.000000 304.050008 319.250826 :RTO004: 4 321.196633 0.000000 350518.815611 350840.012245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214140 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002901 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000518 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000604 :DIS : CHARGE DISTANCE ( 0.0007743 for atom 1 spin 1) 0.0002942 :BIG check (qbig,qrms,qtot) 0.258D-03 0.294D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10920 DISTAN 0.625D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.388D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.265D+01 :INFO : Block 5 0.241D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.9450 Expected 0.0308 Next 0.1393 All 0.9408 :INFO : Bounds 0.463D-01 0.200D+00 0.718D+00 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.095 RED 0.945 PRED 0.031 NEXT 0.139 :INFO : DMIXM and Projections 0.463D-01 0.139D+00 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.129D-03 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.917D-02 |PRATT|= 0.570D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446658 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.177 0.000 0.000 155.177 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.454 0.000 0.000 121.454 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.177 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.454 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.454000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE828:828. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.85430 *10**21 V / m**2 V20 TOT/SRF= 0.73985 -0.03460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42715 0.00000 0.00000 -0.42715 0.00000 0.00000 0.00000 -0.42715 0.00000 0.00000 -0.42715 0.00000 0.00000 0.00000 0.85430 0.00000 0.00000 0.85430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91690 *10**21 V / m**2 V20 TOT/SRF= -1.66008 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95845 0.00000 0.00000 0.95845 0.00000 0.00000 0.00000 0.95845 0.00000 0.00000 0.95845 0.00000 0.00000 0.00000 -1.91690 0.00000 0.00000 -1.91690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.08022 *10**21 V / m**2 V20 TOT/SRF= 0.93550 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 1.08022 0.00000 0.00000 1.08022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38657 *10**21 V / m**2 V20 TOT/SRF= 2.93285 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69328 0.00000 0.00000 -1.69328 0.00000 0.00000 0.00000 -1.69328 0.00000 0.00000 -1.69328 0.00000 0.00000 0.00000 3.38657 0.00000 0.00000 3.38657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.024 0.000 0.000 739.024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.399 0.000 0.000 884.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216159E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216159E-02 :DEN : DENSITY INTEGRALS = -19163.392686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28840 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63477 v5,v5c,v5x 0.33439 0.96916 -0.63477 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450057 -3.3450057 -3.3409006 -3.3409006 -3.3351276 :EIG00006: -3.3342554 -1.9699285 -1.9696863 -1.9691122 -1.9691122 :EIG00011: -1.9690553 -1.9690553 -1.9689428 -1.9689229 -1.9680746 :EIG00016: -1.9680291 -1.7317969 -1.7151250 -0.7946902 -0.6966196 :EIG00021: -0.5456106 -0.5456106 -0.5190847 -0.5105473 -0.5105473 :EIG00026: -0.4260126 -0.2543156 -0.1731172 0.2467294 0.2830380 :EIG00031: 0.2857068 0.3035615 0.3035615 0.3386826 0.3386826 :EIG00036: 0.3439246 0.3945927 0.4135633 0.4135633 0.4140223 :EIG00041: 0.4140223 0.4920746 0.5301069 0.5306628 0.5574771 :EIG00046: 0.5574771 0.5725012 0.6798221 0.7548084 0.7548084 :EIG00051: 0.7581031 0.7831210 0.8341603 0.8355236 0.8365068 :EIG00056: 0.8476727 0.8476727 0.8567129 0.8567129 0.8584945 :EIG00061: 0.8619676 0.8664625 0.8664625 0.8738089 0.8823238 :EIG00066: 0.8823238 0.8997493 0.9360196 0.9628760 0.9929503 :EIG00071: 1.0102275 1.0599941 1.0797227 1.0869652 1.0869652 :EIG00076: 1.1075582 1.1075582 1.1827996 1.2506663 1.2506663 :EIG00081: 1.2673911 1.3575536 1.4378123 1.4616469 1.4616469 :EIG00086: 1.5270697 1.5308583 1.5705440 1.5767630 1.5767630 :EIG00091: 1.6784581 1.6784581 1.6930817 1.7609343 1.8689609 :EIG00096: 1.9086400 1.9086400 1.9480636 1.9673893 1.9673893 :EIG00101: 1.9685434 1.9909555 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370317 0.421620 2.00000000 :BAN00039: 39 0.378860 0.441382 2.00000000 :BAN00040: 40 0.401069 0.443191 2.00000000 :BAN00041: 41 0.413582 0.460373 2.00000000 :BAN00042: 42 0.442442 0.496514 2.00000000 :BAN00043: 43 0.452434 0.530109 2.00000000 :BAN00044: 44 0.460560 0.547975 1.98170893 :BAN00045: 45 0.496475 0.558970 1.93239810 :BAN00046: 46 0.498428 0.558970 1.90560175 :BAN00047: 47 0.516212 0.658537 0.09586391 :BAN00048: 48 0.519768 0.681902 0.08441522 :BAN00049: 49 0.595521 0.754808 0.00000000 :BAN00050: 50 0.595977 0.754808 0.00000000 :BAN00051: 51 0.744259 0.835017 0.00000000 :BAN00052: 52 0.783121 0.836229 0.00000000 :BAN00053: 53 0.821905 0.841624 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2001 0.0260 2.1175 4.3041 0.0000 1.3129 1.2896 1.1593 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1282 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.906904 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5870 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885381 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209431 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499005 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373455 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839280645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.70458257 = 26.2069638351 sum_i Sigma_oo(i)*n(i)/2= 82.0896486817 *n/2= 82.0987047461 :EORB -0.645924102764 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241693964 Ry :2S 001: 2S -59.165119516 Ry :2PP001: 2P* -50.867426981 Ry :2P 001: 2P -49.949995892 Ry :3S 001: 3S -5.833851062 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.122 0.000 0.000 -584.122 :1S 002: 1S -860.074092256 Ry :2S 002: 2S -108.206316523 Ry :2PP002: 2P* -96.562896387 Ry :2P 002: 2P -93.875608747 Ry :3S 002: 3S -12.963125336 Ry :3PP002: 3P* -9.052081768 Ry :3P 002: 3P -8.683029719 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545716144 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.979 0.000 0.000 -762.979 :1S 004: 1S -2844.676065380 Ry :2S 004: 2S -451.660235693 Ry :2PP004: 2P* -425.874543575 Ry :2P 004: 2P -395.509190829 Ry :3S 004: 3S -95.665035816 Ry :3PP004: 3P* -84.799078993 Ry :3P 004: 3P -78.880590445 Ry :3DD004: 3D* -59.858760606 Ry :3D 004: 3D -58.592600923 Ry :4S 004: 4S -18.370897100 Ry :4PP004: 4P* -14.374087006 Ry :4P 004: 4P -13.116323544 Ry :4DD004: 4D* -6.567903697 Ry :4D 004: 4D -6.349788308 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842633 0.000000 14883.131960 14888.974593 :RTO002: 2 39.262878 0.000000 34991.570592 35030.833471 :RTO003: 3 15.200745 0.000000 304.049995 319.250741 :RTO004: 4 321.196202 0.000000 350518.815883 350840.012085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234332 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213275 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000373 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000351 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000392 for atom 1 spin 1) 0.0000314 :BIG check (qbig,qrms,qtot) 0.131D-04 0.233D-04 0.314D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10910 DISTAN 0.249D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.376D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.232D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.2900 Expected 0.1393 Next 0.9948 All 0.1236 :INFO : Bounds 0.925D-01 0.200D+00 0.101D+00 0.925D-01 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.290 PRED 0.139 NEXT 0.995 :INFO : DMIXM and Projections 0.925D-01 0.995D+00 :DIRP : |BROYD|= 0.952D-04 |PRATT|= 0.897D-04 ANGLE= 2.4 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.140D-03 ANGLE= 6.6 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446843 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.902 0.000 0.000 154.902 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.902 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.902000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE829:829. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.85377 *10**21 V / m**2 V20 TOT/SRF= 0.73938 -0.03459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42688 0.00000 0.00000 -0.42688 0.00000 0.00000 0.00000 -0.42688 0.00000 0.00000 -0.42688 0.00000 0.00000 0.00000 0.85377 0.00000 0.00000 0.85377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91717 *10**21 V / m**2 V20 TOT/SRF= -1.66032 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95859 0.00000 0.00000 0.95859 0.00000 0.00000 0.00000 0.95859 0.00000 0.00000 0.95859 0.00000 0.00000 0.00000 -1.91717 0.00000 0.00000 -1.91717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.08017 *10**21 V / m**2 V20 TOT/SRF= 0.93546 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54009 0.00000 0.00000 -0.54009 0.00000 0.00000 0.00000 -0.54009 0.00000 0.00000 -0.54009 0.00000 0.00000 0.00000 1.08017 0.00000 0.00000 1.08017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89503E-01 :EFG004: EFG = 3.38646 *10**21 V / m**2 V20 TOT/SRF= 2.93276 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69323 0.00000 0.00000 -1.69323 0.00000 0.00000 0.00000 -1.69323 0.00000 0.00000 -1.69323 0.00000 0.00000 0.00000 3.38646 0.00000 0.00000 3.38646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.228 0.000 0.000 739.228 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.487 0.000 0.000 884.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584180E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653483E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216159E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216159E-02 :DEN : DENSITY INTEGRALS = -19163.392705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28839 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63477 v5,v5c,v5x 0.33439 0.96916 -0.63477 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450054 -3.3450054 -3.3409003 -3.3409003 -3.3351289 :EIG00006: -3.3342567 -1.9699242 -1.9696821 -1.9691080 -1.9691080 :EIG00011: -1.9690511 -1.9690511 -1.9689385 -1.9689186 -1.9680705 :EIG00016: -1.9680251 -1.7317976 -1.7151256 -0.7946931 -0.6966235 :EIG00021: -0.5456112 -0.5456112 -0.5190856 -0.5105478 -0.5105478 :EIG00026: -0.4260142 -0.2543154 -0.1731165 0.2467279 0.2830389 :EIG00031: 0.2857040 0.3035586 0.3035586 0.3386823 0.3386823 :EIG00036: 0.3439242 0.3945936 0.4135601 0.4135601 0.4140224 :EIG00041: 0.4140224 0.4920737 0.5301074 0.5306625 0.5574769 :EIG00046: 0.5574769 0.5725021 0.6798221 0.7548086 0.7548086 :EIG00051: 0.7581028 0.7831204 0.8341593 0.8355231 0.8365064 :EIG00056: 0.8476721 0.8476721 0.8567122 0.8567122 0.8584940 :EIG00061: 0.8619670 0.8664617 0.8664617 0.8738081 0.8823231 :EIG00066: 0.8823231 0.8997491 0.9360188 0.9628755 0.9929493 :EIG00071: 1.0102271 1.0599938 1.0797223 1.0869650 1.0869650 :EIG00076: 1.1075573 1.1075573 1.1827989 1.2506659 1.2506659 :EIG00081: 1.2673900 1.3575532 1.4378128 1.4616472 1.4616472 :EIG00086: 1.5270700 1.5308584 1.5705444 1.5767630 1.5767630 :EIG00091: 1.6784576 1.6784576 1.6930810 1.7609342 1.8689602 :EIG00096: 1.9086397 1.9086397 1.9480631 1.9673894 1.9673894 :EIG00101: 1.9685429 1.9909546 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370317 0.421617 2.00000000 :BAN00039: 39 0.378860 0.441382 2.00000000 :BAN00040: 40 0.401066 0.443191 2.00000000 :BAN00041: 41 0.413578 0.460374 2.00000000 :BAN00042: 42 0.442442 0.496513 2.00000000 :BAN00043: 43 0.452434 0.530110 2.00000000 :BAN00044: 44 0.460560 0.547975 1.98171043 :BAN00045: 45 0.496475 0.558970 1.93239989 :BAN00046: 46 0.498428 0.558970 1.90560518 :BAN00047: 47 0.516213 0.658537 0.09586434 :BAN00048: 48 0.519768 0.681902 0.08441482 :BAN00049: 49 0.595521 0.754809 0.00000000 :BAN00050: 50 0.595978 0.754809 0.00000000 :BAN00051: 51 0.744260 0.835016 0.00000000 :BAN00052: 52 0.783120 0.836228 0.00000000 :BAN00053: 53 0.821905 0.841624 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2013 0.0260 2.1174 4.3041 0.0000 1.3108 1.2923 1.1579 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1294 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.970171 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599210.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5866 0.3955 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.881483 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421275 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.208228 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498913 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.365731 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840770684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241696849 Ry :2S 001: 2S -59.165121857 Ry :2PP001: 2P* -50.867429418 Ry :2P 001: 2P -49.949998319 Ry :3S 001: 3S -5.833851359 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.239 0.000 0.000 -584.239 :1S 002: 1S -860.074084386 Ry :2S 002: 2S -108.206309287 Ry :2PP002: 2P* -96.562889015 Ry :2P 002: 2P -93.875601393 Ry :3S 002: 3S -12.963120813 Ry :3PP002: 3P* -9.052077298 Ry :3P 002: 3P -8.683025314 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545724113 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.059 0.000 0.000 -763.059 :1S 004: 1S -2844.676068093 Ry :2S 004: 2S -451.660238027 Ry :2PP004: 2P* -425.874545990 Ry :2P 004: 2P -395.509193216 Ry :3S 004: 3S -95.665037463 Ry :3PP004: 3P* -84.799080675 Ry :3P 004: 3P -78.880592093 Ry :3DD004: 3D* -59.858762345 Ry :3D 004: 3D -58.592602650 Ry :4S 004: 4S -18.370898085 Ry :4PP004: 4P* -14.374087975 Ry :4P 004: 4P -13.116324487 Ry :4DD004: 4D* -6.567904597 Ry :4D 004: 4D -6.349789201 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842135 0.000000 14883.131993 14888.974129 :RTO002: 2 39.262220 0.000000 34991.570837 35030.833057 :RTO003: 3 15.200745 0.000000 304.049999 319.250744 :RTO004: 4 321.195672 0.000000 350518.815897 350840.011570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481180 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212753 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964861 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003551 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000654 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000589 :DIS : CHARGE DISTANCE ( 0.0007273 for atom 1 spin 1) 0.0003017 :BIG check (qbig,qrms,qtot) 0.242D-03 0.288D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10906 DISTAN 0.550D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.384D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.199D+01 :INFO : Block 5 0.237D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 7.3879 Expected 0.9948 Next 0.0931 All 7.9338 :INFO : Bounds 0.463D-01 0.200D+00 0.107D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.609 RED 7.388 PRED 0.995 NEXT 0.093 :INFO : DMIXM and Projections 0.463D-01 0.931D-01 :DIRP : |BROYD|= 0.408D-03 |PRATT|= 0.100D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.558D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234061 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.989 0.000 0.000 154.989 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.989 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE830:830. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.85863 *10**21 V / m**2 V20 TOT/SRF= 0.74360 -0.03449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42932 0.00000 0.00000 -0.42932 0.00000 0.00000 0.00000 -0.42932 0.00000 0.00000 -0.42932 0.00000 0.00000 0.00000 0.85863 0.00000 0.00000 0.85863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91861 *10**21 V / m**2 V20 TOT/SRF= -1.66157 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95931 0.00000 0.00000 0.95931 0.00000 0.00000 0.00000 0.95931 0.00000 0.00000 0.95931 0.00000 0.00000 0.00000 -1.91861 0.00000 0.00000 -1.91861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07999 *10**21 V / m**2 V20 TOT/SRF= 0.93530 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 1.07999 0.00000 0.00000 1.07999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89490E-01 :EFG004: EFG = 3.38506 *10**21 V / m**2 V20 TOT/SRF= 2.93154 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69253 0.00000 0.00000 -1.69253 0.00000 0.00000 0.00000 -1.69253 0.00000 0.00000 -1.69253 0.00000 0.00000 0.00000 3.38506 0.00000 0.00000 3.38506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.321 0.000 0.000 739.321 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.670 0.000 0.000 884.670 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653533E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653533E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216179E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216179E-02 :DEN : DENSITY INTEGRALS = -19163.391636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04897 -0.28834 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449699 -3.3449699 -3.3408648 -3.3408648 -3.3351214 :EIG00006: -3.3342492 -1.9699270 -1.9696848 -1.9691103 -1.9691103 :EIG00011: -1.9690534 -1.9690534 -1.9689411 -1.9689212 -1.9680730 :EIG00016: -1.9680276 -1.7318108 -1.7151387 -0.7947067 -0.6966381 :EIG00021: -0.5456251 -0.5456251 -0.5190968 -0.5105615 -0.5105615 :EIG00026: -0.4260249 -0.2543049 -0.1731108 0.2467243 0.2830499 :EIG00031: 0.2856894 0.3035452 0.3035452 0.3386945 0.3386945 :EIG00036: 0.3439411 0.3946326 0.4135495 0.4135495 0.4140364 :EIG00041: 0.4140364 0.4920825 0.5301478 0.5306683 0.5574956 :EIG00046: 0.5574956 0.5725410 0.6798231 0.7548145 0.7548145 :EIG00051: 0.7580953 0.7831089 0.8341444 0.8355418 0.8365073 :EIG00056: 0.8476580 0.8476580 0.8566997 0.8566997 0.8584806 :EIG00061: 0.8619583 0.8664493 0.8664493 0.8737956 0.8823089 :EIG00066: 0.8823089 0.8997361 0.9360105 0.9628650 0.9929401 :EIG00071: 1.0102132 1.0599982 1.0797162 1.0869673 1.0869673 :EIG00076: 1.1075520 1.1075520 1.1827931 1.2506639 1.2506639 :EIG00081: 1.2673836 1.3575560 1.4378150 1.4616485 1.4616485 :EIG00086: 1.5270825 1.5308529 1.5705510 1.5767708 1.5767708 :EIG00091: 1.6784516 1.6784516 1.6930964 1.7609321 1.8689618 :EIG00096: 1.9086429 1.9086429 1.9480539 1.9673885 1.9673885 :EIG00101: 1.9685397 1.9909527 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370328 0.421624 2.00000000 :BAN00039: 39 0.378879 0.441400 2.00000000 :BAN00040: 40 0.401055 0.443212 2.00000000 :BAN00041: 41 0.413568 0.460405 2.00000000 :BAN00042: 42 0.442465 0.496523 2.00000000 :BAN00043: 43 0.452441 0.530150 2.00000000 :BAN00044: 44 0.460566 0.547979 1.98173367 :BAN00045: 45 0.496509 0.558988 1.93238210 :BAN00046: 46 0.498452 0.558988 1.90563303 :BAN00047: 47 0.516239 0.658546 0.09585097 :BAN00048: 48 0.519791 0.681905 0.08440022 :BAN00049: 49 0.595548 0.754815 0.00000000 :BAN00050: 50 0.596004 0.754815 0.00000000 :BAN00051: 51 0.744264 0.835004 0.00000000 :BAN00052: 52 0.783109 0.836214 0.00000000 :BAN00053: 53 0.821894 0.841610 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04201 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2011 0.0260 2.1174 4.3041 0.0000 1.3109 1.2922 1.1578 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1292 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.962337 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3955 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.882508 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421289 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208196 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498940 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365422 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840440788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241694098 Ry :2S 001: 2S -59.165114001 Ry :2PP001: 2P* -50.867422488 Ry :2P 001: 2P -49.949991301 Ry :3S 001: 3S -5.833825860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.368 0.000 0.000 -584.368 :1S 002: 1S -860.074092967 Ry :2S 002: 2S -108.206315035 Ry :2PP002: 2P* -96.562895184 Ry :2P 002: 2P -93.875607505 Ry :3S 002: 3S -12.963123659 Ry :3PP002: 3P* -9.052080136 Ry :3P 002: 3P -8.683028110 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736447 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.218 0.000 0.000 -763.218 :1S 004: 1S -2844.676084566 Ry :2S 004: 2S -451.660253948 Ry :2PP004: 2P* -425.874562027 Ry :2P 004: 2P -395.509209211 Ry :3S 004: 3S -95.665052423 Ry :3PP004: 3P* -84.799095683 Ry :3P 004: 3P -78.880607052 Ry :3DD004: 3D* -59.858777430 Ry :3D 004: 3D -58.592617718 Ry :4S 004: 4S -18.370912087 Ry :4PP004: 4P* -14.374101950 Ry :4P 004: 4P -13.116338417 Ry :4DD004: 4D* -6.567918447 Ry :4D 004: 4D -6.349803036 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841945 0.000000 14883.132496 14888.974441 :RTO002: 2 39.262234 0.000000 34991.571966 35030.834200 :RTO003: 3 15.200743 0.000000 304.049995 319.250738 :RTO004: 4 321.195868 0.000000 350518.816010 350840.011878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231142 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212888 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234061 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005697 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000585 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0005697 for atom 1 spin 1) 0.0002387 :BIG check (qbig,qrms,qtot) 0.190D-03 0.227D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.427D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.195D+01 :INFO : Block 5 0.245D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.7934 Expected 0.0931 Next 0.1136 All 0.8083 :INFO : Bounds 0.572D-01 0.200D+00 0.880D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.652 RED 0.793 PRED 0.093 NEXT 0.114 :INFO : DMIXM and Projections 0.572D-01 0.114D+00 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.973D-04 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.875D-03 |PRATT|= 0.558D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233920 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449166 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.953 0.000 0.000 154.953 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.452 0.000 0.000 121.452 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.953 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.452 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.452000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE831:831. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.86206 *10**21 V / m**2 V20 TOT/SRF= 0.74657 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43103 0.00000 0.00000 -0.43103 0.00000 0.00000 0.00000 -0.43103 0.00000 0.00000 -0.43103 0.00000 0.00000 0.00000 0.86206 0.00000 0.00000 0.86206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91920 *10**21 V / m**2 V20 TOT/SRF= -1.66207 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95960 0.00000 0.00000 0.95960 0.00000 0.00000 0.00000 0.95960 0.00000 0.00000 0.95960 0.00000 0.00000 0.00000 -1.91920 0.00000 0.00000 -1.91920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07988 *10**21 V / m**2 V20 TOT/SRF= 0.93520 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53994 0.00000 0.00000 -0.53994 0.00000 0.00000 0.00000 -0.53994 0.00000 0.00000 -0.53994 0.00000 0.00000 0.00000 1.07988 0.00000 0.00000 1.07988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38389 *10**21 V / m**2 V20 TOT/SRF= 2.93054 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69195 0.00000 0.00000 -1.69195 0.00000 0.00000 0.00000 -1.69195 0.00000 0.00000 -1.69195 0.00000 0.00000 0.00000 3.38389 0.00000 0.00000 3.38389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.336 0.000 0.000 739.336 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.777 0.000 0.000 884.777 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653569E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653569E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :DEN : DENSITY INTEGRALS = -19163.390682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28831 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449537 -3.3449537 -3.3408486 -3.3408486 -3.3351226 :EIG00006: -3.3342505 -1.9699305 -1.9696883 -1.9691137 -1.9691137 :EIG00011: -1.9690568 -1.9690568 -1.9689445 -1.9689246 -1.9680765 :EIG00016: -1.9680311 -1.7318182 -1.7151460 -0.7947137 -0.6966455 :EIG00021: -0.5456329 -0.5456329 -0.5191030 -0.5105692 -0.5105692 :EIG00026: -0.4260306 -0.2542989 -0.1731079 0.2467224 0.2830551 :EIG00031: 0.2856818 0.3035382 0.3035382 0.3386995 0.3386995 :EIG00036: 0.3439499 0.3946523 0.4135439 0.4135439 0.4140430 :EIG00041: 0.4140430 0.4920840 0.5301678 0.5306686 0.5575035 :EIG00046: 0.5575035 0.5725599 0.6798233 0.7548159 0.7548159 :EIG00051: 0.7580905 0.7831024 0.8341359 0.8355513 0.8365077 :EIG00056: 0.8476498 0.8476498 0.8566927 0.8566927 0.8584730 :EIG00061: 0.8619533 0.8664423 0.8664423 0.8737885 0.8823007 :EIG00066: 0.8823007 0.8997287 0.9360056 0.9628590 0.9929349 :EIG00071: 1.0102053 1.0600001 1.0797126 1.0869686 1.0869686 :EIG00076: 1.1075491 1.1075491 1.1827897 1.2506627 1.2506627 :EIG00081: 1.2673798 1.3575576 1.4378158 1.4616491 1.4616491 :EIG00086: 1.5270888 1.5308497 1.5705547 1.5767750 1.5767750 :EIG00091: 1.6784481 1.6784481 1.6931050 1.7609307 1.8689627 :EIG00096: 1.9086447 1.9086447 1.9480483 1.9673877 1.9673877 :EIG00101: 1.9685378 1.9909513 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370334 0.421634 2.00000000 :BAN00039: 39 0.378889 0.441407 2.00000000 :BAN00040: 40 0.401049 0.443221 2.00000000 :BAN00041: 41 0.413562 0.460420 2.00000000 :BAN00042: 42 0.442475 0.496524 2.00000000 :BAN00043: 43 0.452444 0.530170 2.00000000 :BAN00044: 44 0.460568 0.547979 1.98174712 :BAN00045: 45 0.496525 0.558996 1.93237368 :BAN00046: 46 0.498462 0.558996 1.90564948 :BAN00047: 47 0.516252 0.658549 0.09584154 :BAN00048: 48 0.519801 0.681907 0.08438818 :BAN00049: 49 0.595560 0.754816 0.00000000 :BAN00050: 50 0.596016 0.754816 0.00000000 :BAN00051: 51 0.744265 0.834997 0.00000000 :BAN00052: 52 0.783102 0.836205 0.00000000 :BAN00053: 53 0.821887 0.841602 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04201 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2010 0.0260 2.1174 4.3041 0.0000 1.3109 1.2921 1.1578 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1292 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.957254 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3955 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.883022 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208188 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498954 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365262 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840386624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241695167 Ry :2S 001: 2S -59.165114190 Ry :2PP001: 2P* -50.867422971 Ry :2P 001: 2P -49.949991752 Ry :3S 001: 3S -5.833816054 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.415 0.000 0.000 -584.415 :1S 002: 1S -860.074102415 Ry :2S 002: 2S -108.206322149 Ry :2PP002: 2P* -96.562902670 Ry :2P 002: 2P -93.875614941 Ry :3S 002: 3S -12.963127416 Ry :3PP002: 3P* -9.052083872 Ry :3P 002: 3P -8.683031792 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545741111 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.314 0.000 0.000 -763.314 :1S 004: 1S -2844.676094165 Ry :2S 004: 2S -451.660263211 Ry :2PP004: 2P* -425.874571360 Ry :2P 004: 2P -395.509218519 Ry :3S 004: 3S -95.665061091 Ry :3PP004: 3P* -84.799104381 Ry :3P 004: 3P -78.880615720 Ry :3DD004: 3D* -59.858786175 Ry :3D 004: 3D -58.592626453 Ry :4S 004: 4S -18.370920135 Ry :4PP004: 4P* -14.374109978 Ry :4P 004: 4P -13.116346413 Ry :4DD004: 4D* -6.567926384 Ry :4D 004: 4D -6.349810963 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841837 0.000000 14883.132850 14888.974687 :RTO002: 2 39.262258 0.000000 34991.572804 35030.835062 :RTO003: 3 15.200736 0.000000 304.049991 319.250727 :RTO004: 4 321.195981 0.000000 350518.816136 350840.012117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964435 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233920 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213533 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002530 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000596 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000304 :DIS : CHARGE DISTANCE ( 0.0005044 for atom 1 spin 1) 0.0002119 :BIG check (qbig,qrms,qtot) 0.168D-03 0.201D-03 0.212D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.362D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.190D+01 :INFO : Block 5 0.246D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 0.8682 Expected 0.1136 Next 0.1241 All 0.8876 :INFO : Bounds 0.645D-01 0.200D+00 0.806D+00 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 3.690 RED 0.868 PRED 0.114 NEXT 0.124 :INFO : DMIXM and Projections 0.645D-01 0.124D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.938D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.667D-03 |PRATT|= 0.558D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.921 0.000 0.000 154.921 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.463 0.000 0.000 121.463 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.921 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.463 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.463000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE832:832. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.86311 *10**21 V / m**2 V20 TOT/SRF= 0.74747 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43155 0.00000 0.00000 -0.43155 0.00000 0.00000 0.00000 -0.43155 0.00000 0.00000 -0.43155 0.00000 0.00000 0.00000 0.86311 0.00000 0.00000 0.86311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91941 *10**21 V / m**2 V20 TOT/SRF= -1.66226 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95971 0.00000 0.00000 0.95971 0.00000 0.00000 0.00000 0.95971 0.00000 0.00000 0.95971 0.00000 0.00000 0.00000 -1.91941 0.00000 0.00000 -1.91941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07978 *10**21 V / m**2 V20 TOT/SRF= 0.93512 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53989 0.00000 0.00000 -0.53989 0.00000 0.00000 0.00000 -0.53989 0.00000 0.00000 -0.53989 0.00000 0.00000 0.00000 1.07978 0.00000 0.00000 1.07978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.38314 *10**21 V / m**2 V20 TOT/SRF= 2.92988 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69157 0.00000 0.00000 -1.69157 0.00000 0.00000 0.00000 -1.69157 0.00000 0.00000 -1.69157 0.00000 0.00000 0.00000 3.38314 0.00000 0.00000 3.38314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.440 0.000 0.000 739.440 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.691 0.000 0.000 884.691 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653584E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653584E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216204E-02 :DEN : DENSITY INTEGRALS = -19163.390571 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04892 -0.28830 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449467 -3.3449467 -3.3408417 -3.3408417 -3.3351228 :EIG00006: -3.3342506 -1.9699334 -1.9696913 -1.9691165 -1.9691165 :EIG00011: -1.9690596 -1.9690596 -1.9689474 -1.9689275 -1.9680794 :EIG00016: -1.9680340 -1.7318188 -1.7151466 -0.7947149 -0.6966469 :EIG00021: -0.5456338 -0.5456338 -0.5191034 -0.5105701 -0.5105701 :EIG00026: -0.4260312 -0.2542985 -0.1731088 0.2467225 0.2830562 :EIG00031: 0.2856803 0.3035369 0.3035369 0.3387007 0.3387007 :EIG00036: 0.3439534 0.3946596 0.4135430 0.4135430 0.4140442 :EIG00041: 0.4140442 0.4920840 0.5301761 0.5306684 0.5575062 :EIG00046: 0.5575062 0.5725673 0.6798232 0.7548158 0.7548158 :EIG00051: 0.7580890 0.7831006 0.8341354 0.8355546 0.8365075 :EIG00056: 0.8476492 0.8476492 0.8566922 0.8566922 0.8584722 :EIG00061: 0.8619530 0.8664420 0.8664420 0.8737881 0.8823001 :EIG00066: 0.8823001 0.8997274 0.9360054 0.9628582 0.9929335 :EIG00071: 1.0102042 1.0600008 1.0797118 1.0869691 1.0869691 :EIG00076: 1.1075487 1.1075487 1.1827891 1.2506622 1.2506622 :EIG00081: 1.2673787 1.3575580 1.4378154 1.4616496 1.4616496 :EIG00086: 1.5270899 1.5308492 1.5705544 1.5767762 1.5767762 :EIG00091: 1.6784474 1.6784474 1.6931072 1.7609297 1.8689628 :EIG00096: 1.9086447 1.9086447 1.9480464 1.9673875 1.9673875 :EIG00101: 1.9685373 1.9909518 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370336 0.421637 2.00000000 :BAN00039: 39 0.378891 0.441409 2.00000000 :BAN00040: 40 0.401048 0.443224 2.00000000 :BAN00041: 41 0.413561 0.460425 2.00000000 :BAN00042: 42 0.442479 0.496524 2.00000000 :BAN00043: 43 0.452445 0.530179 2.00000000 :BAN00044: 44 0.460569 0.547979 1.98175265 :BAN00045: 45 0.496531 0.558999 1.93237043 :BAN00046: 46 0.498466 0.558999 1.90565641 :BAN00047: 47 0.516257 0.658550 0.09583726 :BAN00048: 48 0.519805 0.681907 0.08438325 :BAN00049: 49 0.595564 0.754816 0.00000000 :BAN00050: 50 0.596020 0.754816 0.00000000 :BAN00051: 51 0.744265 0.834996 0.00000000 :BAN00052: 52 0.783101 0.836205 0.00000000 :BAN00053: 53 0.821886 0.841601 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2010 0.0260 2.1174 4.3041 0.0000 1.3109 1.2920 1.1578 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1291 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.955203 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823914 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3955 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.883212 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208206 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498956 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365185 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840356465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241694974 Ry :2S 001: 2S -59.165113354 Ry :2PP001: 2P* -50.867422270 Ry :2P 001: 2P -49.949991037 Ry :3S 001: 3S -5.833811591 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.495 0.000 0.000 -584.495 :1S 002: 1S -860.074105485 Ry :2S 002: 2S -108.206324748 Ry :2PP002: 2P* -96.562905318 Ry :2P 002: 2P -93.875617582 Ry :3S 002: 3S -12.963130322 Ry :3PP002: 3P* -9.052086785 Ry :3P 002: 3P -8.683034714 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545743896 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.242 0.000 0.000 -763.242 :1S 004: 1S -2844.676095199 Ry :2S 004: 2S -451.660264069 Ry :2PP004: 2P* -425.874572255 Ry :2P 004: 2P -395.509219401 Ry :3S 004: 3S -95.665061651 Ry :3PP004: 3P* -84.799104956 Ry :3P 004: 3P -78.880616281 Ry :3DD004: 3D* -59.858786774 Ry :3D 004: 3D -58.592627046 Ry :4S 004: 4S -18.370920484 Ry :4PP004: 4P* -14.374110326 Ry :4P 004: 4P -13.116346759 Ry :4DD004: 4D* -6.567926732 Ry :4D 004: 4D -6.349811310 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841798 0.000000 14883.132889 14888.974687 :RTO002: 2 39.262302 0.000000 34991.573037 35030.835339 :RTO003: 3 15.200740 0.000000 304.049992 319.250733 :RTO004: 4 321.195972 0.000000 350518.816106 350840.012078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212955 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002311 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000557 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000307 :DIS : CHARGE DISTANCE ( 0.0004684 for atom 1 spin 1) 0.0001965 :BIG check (qbig,qrms,qtot) 0.156D-03 0.186D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10910 DISTAN 0.324D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.252D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.186D+01 :INFO : Block 5 0.245D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9037 Expected 0.1241 Next 0.1318 All 0.9117 :INFO : Bounds 0.707D-01 0.200D+00 0.759D+00 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 3.727 RED 0.904 PRED 0.124 NEXT 0.132 :INFO : DMIXM and Projections 0.707D-01 0.132D+00 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.930D-04 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.558D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.945 0.000 0.000 154.945 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.449 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.945 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.945000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.449000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE833:833. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.86464 *10**21 V / m**2 V20 TOT/SRF= 0.74880 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43232 0.00000 0.00000 -0.43232 0.00000 0.00000 0.00000 -0.43232 0.00000 0.00000 -0.43232 0.00000 0.00000 0.00000 0.86464 0.00000 0.00000 0.86464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91954 *10**21 V / m**2 V20 TOT/SRF= -1.66237 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95977 0.00000 0.00000 0.95977 0.00000 0.00000 0.00000 0.95977 0.00000 0.00000 0.95977 0.00000 0.00000 0.00000 -1.91954 0.00000 0.00000 -1.91954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07961 *10**21 V / m**2 V20 TOT/SRF= 0.93497 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07961 0.00000 0.00000 1.07961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89480E-01 :EFG004: EFG = 3.38186 *10**21 V / m**2 V20 TOT/SRF= 2.92878 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 3.38186 0.00000 0.00000 3.38186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.504 0.000 0.000 739.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.547 0.000 0.000 884.547 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653605E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653605E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216211E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216211E-02 :DEN : DENSITY INTEGRALS = -19163.390578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04890 -0.28828 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449332 -3.3449332 -3.3408282 -3.3408282 -3.3351196 :EIG00006: -3.3342474 -1.9699362 -1.9696941 -1.9691190 -1.9691190 :EIG00011: -1.9690622 -1.9690622 -1.9689501 -1.9689302 -1.9680821 :EIG00016: -1.9680367 -1.7318208 -1.7151486 -0.7947182 -0.6966508 :EIG00021: -0.5456363 -0.5456363 -0.5191050 -0.5105726 -0.5105726 :EIG00026: -0.4260331 -0.2542966 -0.1731091 0.2467221 0.2830590 :EIG00031: 0.2856765 0.3035336 0.3035336 0.3387043 0.3387043 :EIG00036: 0.3439596 0.3946732 0.4135406 0.4135406 0.4140478 :EIG00041: 0.4140478 0.4920866 0.5301916 0.5306699 0.5575125 :EIG00046: 0.5575125 0.5725812 0.6798230 0.7548169 0.7548169 :EIG00051: 0.7580867 0.7830974 0.8341336 0.8355613 0.8365075 :EIG00056: 0.8476471 0.8476471 0.8566904 0.8566904 0.8584700 :EIG00061: 0.8619518 0.8664405 0.8664405 0.8737866 0.8822982 :EIG00066: 0.8822982 0.8997244 0.9360048 0.9628564 0.9929311 :EIG00071: 1.0102014 1.0600025 1.0797100 1.0869700 1.0869700 :EIG00076: 1.1075478 1.1075478 1.1827881 1.2506613 1.2506613 :EIG00081: 1.2673766 1.3575590 1.4378152 1.4616503 1.4616503 :EIG00086: 1.5270927 1.5308479 1.5705548 1.5767788 1.5767788 :EIG00091: 1.6784458 1.6784458 1.6931120 1.7609285 1.8689633 :EIG00096: 1.9086451 1.9086451 1.9480434 1.9673871 1.9673871 :EIG00101: 1.9685365 1.9909525 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370339 0.421643 2.00000000 :BAN00039: 39 0.378897 0.441415 2.00000000 :BAN00040: 40 0.401046 0.443232 2.00000000 :BAN00041: 41 0.413559 0.460436 2.00000000 :BAN00042: 42 0.442487 0.496527 2.00000000 :BAN00043: 43 0.452447 0.530194 2.00000000 :BAN00044: 44 0.460570 0.547980 1.98176142 :BAN00045: 45 0.496544 0.559005 1.93236365 :BAN00046: 46 0.498475 0.559005 1.90566687 :BAN00047: 47 0.516267 0.658552 0.09583107 :BAN00048: 48 0.519813 0.681908 0.08437699 :BAN00049: 49 0.595574 0.754817 0.00000000 :BAN00050: 50 0.596030 0.754817 0.00000000 :BAN00051: 51 0.744266 0.834995 0.00000000 :BAN00052: 52 0.783097 0.836203 0.00000000 :BAN00053: 53 0.821884 0.841600 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2009 0.0260 2.1174 4.3041 0.0000 1.3109 1.2920 1.1577 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1291 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.952294 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5389 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3955 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.883576 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421304 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208229 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498961 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365016 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840227091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241690590 Ry :2S 001: 2S -59.165108246 Ry :2PP001: 2P* -50.867417325 Ry :2P 001: 2P -49.949986076 Ry :3S 001: 3S -5.833801679 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.557 0.000 0.000 -584.557 :1S 002: 1S -860.074106923 Ry :2S 002: 2S -108.206325889 Ry :2PP002: 2P* -96.562906455 Ry :2P 002: 2P -93.875618719 Ry :3S 002: 3S -12.963132989 Ry :3PP002: 3P* -9.052089473 Ry :3P 002: 3P -8.683037436 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545750620 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.120 0.000 0.000 -763.120 :1S 004: 1S -2844.676097104 Ry :2S 004: 2S -451.660265846 Ry :2PP004: 2P* -425.874574058 Ry :2P 004: 2P -395.509221194 Ry :3S 004: 3S -95.665063237 Ry :3PP004: 3P* -84.799106551 Ry :3P 004: 3P -78.880617868 Ry :3DD004: 3D* -59.858788383 Ry :3D 004: 3D -58.592628653 Ry :4S 004: 4S -18.370921972 Ry :4PP004: 4P* -14.374111819 Ry :4P 004: 4P -13.116348253 Ry :4DD004: 4D* -6.567928241 Ry :4D 004: 4D -6.349812821 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841729 0.000000 14883.132911 14888.974639 :RTO002: 2 39.262354 0.000000 34991.573281 35030.835634 :RTO003: 3 15.200751 0.000000 304.049995 319.250747 :RTO004: 4 321.195970 0.000000 350518.816023 350840.011993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213037 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001936 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0003997 for atom 1 spin 1) 0.0001672 :BIG check (qbig,qrms,qtot) 0.133D-03 0.158D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.267D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.212D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.181D+01 :INFO : Block 5 0.245D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.8321 Expected 0.1318 Next 0.1245 All 0.8391 :INFO : Bounds 0.843D-01 0.200D+00 0.803D+00 0.843D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.832 PRED 0.132 NEXT 0.124 :INFO : DMIXM and Projections 0.843D-01 0.124D+00 :DIRP : |BROYD|= 0.730D-03 |PRATT|= 0.923D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.369D-02 |PRATT|= 0.558D-03 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233264 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.947 0.000 0.000 154.947 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.427 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.947 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.427000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE834:834. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.87242 *10**21 V / m**2 V20 TOT/SRF= 0.75554 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43621 0.00000 0.00000 -0.43621 0.00000 0.00000 0.00000 -0.43621 0.00000 0.00000 -0.43621 0.00000 0.00000 0.00000 0.87242 0.00000 0.00000 0.87242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91993 *10**21 V / m**2 V20 TOT/SRF= -1.66271 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95996 0.00000 0.00000 0.95996 0.00000 0.00000 0.00000 0.95996 0.00000 0.00000 0.95996 0.00000 0.00000 0.00000 -1.91993 0.00000 0.00000 -1.91993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07900 *10**21 V / m**2 V20 TOT/SRF= 0.93444 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 -0.53950 0.00000 0.00000 -0.53950 0.00000 0.00000 0.00000 1.07900 0.00000 0.00000 1.07900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89464E-01 :EFG004: EFG = 3.37686 *10**21 V / m**2 V20 TOT/SRF= 2.92444 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68843 0.00000 0.00000 -1.68843 0.00000 0.00000 0.00000 -1.68843 0.00000 0.00000 -1.68843 0.00000 0.00000 0.00000 3.37686 0.00000 0.00000 3.37686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.479 0.000 0.000 739.479 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.248 0.000 0.000 884.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590938E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590938E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653691E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653691E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216251E-02 :DEN : DENSITY INTEGRALS = -19163.389908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28819 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04881 -0.28819 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448752 -3.3448752 -3.3407702 -3.3407702 -3.3351075 :EIG00006: -3.3342354 -1.9699429 -1.9697008 -1.9691250 -1.9691250 :EIG00011: -1.9690682 -1.9690682 -1.9689567 -1.9689368 -1.9680885 :EIG00016: -1.9680430 -1.7318361 -1.7151637 -0.7947375 -0.6966726 :EIG00021: -0.5456535 -0.5456535 -0.5191174 -0.5105897 -0.5105897 :EIG00026: -0.4260460 -0.2542825 -0.1731047 0.2467177 0.2830740 :EIG00031: 0.2856549 0.3035144 0.3035144 0.3387219 0.3387219 :EIG00036: 0.3439877 0.3947348 0.4135255 0.4135255 0.4140674 :EIG00041: 0.4140674 0.4920995 0.5302593 0.5306774 0.5575415 :EIG00046: 0.5575415 0.5726429 0.6798226 0.7548231 0.7548231 :EIG00051: 0.7580752 0.7830805 0.8341174 0.8355924 0.8365086 :EIG00056: 0.8476306 0.8476306 0.8566760 0.8566760 0.8584538 :EIG00061: 0.8619420 0.8664271 0.8664271 0.8737729 0.8822820 :EIG00066: 0.8822820 0.8997062 0.9359967 0.9628434 0.9929184 :EIG00071: 1.0101834 1.0600102 1.0797003 1.0869738 1.0869738 :EIG00076: 1.1075417 1.1075417 1.1827811 1.2506572 1.2506572 :EIG00081: 1.2673665 1.3575644 1.4378163 1.4616530 1.4616530 :EIG00086: 1.5271089 1.5308395 1.5705611 1.5767911 1.5767911 :EIG00091: 1.6784366 1.6784366 1.6931365 1.7609244 1.8689659 :EIG00096: 1.9086486 1.9086486 1.9480292 1.9673853 1.9673853 :EIG00101: 1.9685319 1.9909522 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370357 0.421674 2.00000000 :BAN00039: 39 0.378925 0.441442 2.00000000 :BAN00040: 40 0.401030 0.443265 2.00000000 :BAN00041: 41 0.413543 0.460486 2.00000000 :BAN00042: 42 0.442524 0.496541 2.00000000 :BAN00043: 43 0.452456 0.530262 2.00000000 :BAN00044: 44 0.460578 0.547985 1.98180018 :BAN00045: 45 0.496600 0.559033 1.93233424 :BAN00046: 46 0.498512 0.559033 1.90571255 :BAN00047: 47 0.516310 0.658565 0.09580447 :BAN00048: 48 0.519850 0.681912 0.08434856 :BAN00049: 49 0.595616 0.754823 0.00000000 :BAN00050: 50 0.596071 0.754823 0.00000000 :BAN00051: 51 0.744271 0.834981 0.00000000 :BAN00052: 52 0.783081 0.836187 0.00000000 :BAN00053: 53 0.821870 0.841584 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2006 0.0260 2.1174 4.3040 0.0000 1.3110 1.2917 1.1576 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1288 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.939203 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4685 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885189 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208272 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498993 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364310 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839668710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241674708 Ry :2S 001: 2S -59.165089627 Ry :2PP001: 2P* -50.867399423 Ry :2P 001: 2P -49.949968099 Ry :3S 001: 3S -5.833759990 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.635 0.000 0.000 -584.635 :1S 002: 1S -860.074111813 Ry :2S 002: 2S -108.206328729 Ry :2PP002: 2P* -96.562909447 Ry :2P 002: 2P -93.875621691 Ry :3S 002: 3S -12.963139435 Ry :3PP002: 3P* -9.052095981 Ry :3P 002: 3P -8.683044036 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545778952 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.871 0.000 0.000 -762.871 :1S 004: 1S -2844.676113282 Ry :2S 004: 2S -451.660281635 Ry :2PP004: 2P* -425.874589923 Ry :2P 004: 2P -395.509237031 Ry :3S 004: 3S -95.665078462 Ry :3PP004: 3P* -84.799121804 Ry :3P 004: 3P -78.880633093 Ry :3DD004: 3D* -59.858803676 Ry :3D 004: 3D -58.592643937 Ry :4S 004: 4S -18.370936688 Ry :4PP004: 4P* -14.374126527 Ry :4P 004: 4P -13.116362944 Ry :4DD004: 4D* -6.567942912 Ry :4D 004: 4D -6.349827488 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841408 0.000000 14883.133282 14888.974689 :RTO002: 2 39.262476 0.000000 34991.574497 35030.836974 :RTO003: 3 15.200781 0.000000 304.050001 319.250782 :RTO004: 4 321.196115 0.000000 350518.815861 350840.011976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146990 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213362 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233264 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000529 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0001326 for atom 1 spin 1) 0.0000532 :BIG check (qbig,qrms,qtot) 0.442D-04 0.509D-04 0.532D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10917 DISTAN 0.815D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.629D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.176D+01 :INFO : Block 5 0.239D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 0.3011 Expected 0.1245 Next 0.3745 All 0.2974 :INFO : Bounds 0.169D+00 0.200D+00 0.267D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.799 RED 0.301 PRED 0.124 NEXT 0.374 :INFO : DMIXM and Projections 0.169D+00 0.374D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.568D-04 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.332D-03 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449057 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.844 0.000 0.000 154.844 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.377 0.000 0.000 121.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.844 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.844000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.377000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE835:835. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87479 *10**21 V / m**2 V20 TOT/SRF= 0.75759 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43740 0.00000 0.00000 -0.43740 0.00000 0.00000 0.00000 -0.43740 0.00000 0.00000 -0.43740 0.00000 0.00000 0.00000 0.87479 0.00000 0.00000 0.87479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92005 *10**21 V / m**2 V20 TOT/SRF= -1.66281 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96002 0.00000 0.00000 0.96002 0.00000 0.00000 0.00000 0.96002 0.00000 0.00000 0.96002 0.00000 0.00000 0.00000 -1.92005 0.00000 0.00000 -1.92005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07880 *10**21 V / m**2 V20 TOT/SRF= 0.93427 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53940 0.00000 0.00000 -0.53940 0.00000 0.00000 0.00000 -0.53940 0.00000 0.00000 -0.53940 0.00000 0.00000 0.00000 1.07880 0.00000 0.00000 1.07880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89458E-01 :EFG004: EFG = 3.37558 *10**21 V / m**2 V20 TOT/SRF= 2.92334 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68779 0.00000 0.00000 -1.68779 0.00000 0.00000 0.00000 -1.68779 0.00000 0.00000 -1.68779 0.00000 0.00000 0.00000 3.37558 0.00000 0.00000 3.37558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.488 0.000 0.000 739.488 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.248 0.000 0.000 884.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653717E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216264E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216264E-02 :DEN : DENSITY INTEGRALS = -19163.389591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28816 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04878 -0.28816 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448578 -3.3448578 -3.3407528 -3.3407528 -3.3351058 :EIG00006: -3.3342337 -1.9699413 -1.9696991 -1.9691231 -1.9691231 :EIG00011: -1.9690662 -1.9690662 -1.9689549 -1.9689350 -1.9680866 :EIG00016: -1.9680412 -1.7318420 -1.7151696 -0.7947445 -0.6966803 :EIG00021: -0.5456597 -0.5456597 -0.5191226 -0.5105958 -0.5105958 :EIG00026: -0.4260512 -0.2542776 -0.1731022 0.2467161 0.2830790 :EIG00031: 0.2856475 0.3035075 0.3035075 0.3387271 0.3387271 :EIG00036: 0.3439962 0.3947537 0.4135198 0.4135198 0.4140736 :EIG00041: 0.4140736 0.4921026 0.5302800 0.5306793 0.5575498 :EIG00046: 0.5575498 0.5726618 0.6798227 0.7548250 0.7548250 :EIG00051: 0.7580714 0.7830748 0.8341108 0.8356016 0.8365088 :EIG00056: 0.8476242 0.8476242 0.8566701 0.8566701 0.8584474 :EIG00061: 0.8619375 0.8664213 0.8664213 0.8737672 0.8822755 :EIG00066: 0.8822755 0.8997002 0.9359929 0.9628388 0.9929136 :EIG00071: 1.0101772 1.0600124 1.0796973 1.0869748 1.0869748 :EIG00076: 1.1075391 1.1075391 1.1827784 1.2506559 1.2506559 :EIG00081: 1.2673630 1.3575662 1.4378173 1.4616540 1.4616540 :EIG00086: 1.5271139 1.5308364 1.5705634 1.5767947 1.5767947 :EIG00091: 1.6784336 1.6784336 1.6931436 1.7609235 1.8689662 :EIG00096: 1.9086494 1.9086494 1.9480250 1.9673849 1.9673849 :EIG00101: 1.9685303 1.9909514 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370363 0.421683 2.00000000 :BAN00039: 39 0.378934 0.441449 2.00000000 :BAN00040: 40 0.401025 0.443275 2.00000000 :BAN00041: 41 0.413537 0.460500 2.00000000 :BAN00042: 42 0.442534 0.496544 2.00000000 :BAN00043: 43 0.452459 0.530282 2.00000000 :BAN00044: 44 0.460581 0.547986 1.98181445 :BAN00045: 45 0.496617 0.559041 1.93233042 :BAN00046: 46 0.498523 0.559041 1.90573367 :BAN00047: 47 0.516324 0.658569 0.09579885 :BAN00048: 48 0.519861 0.681914 0.08434092 :BAN00049: 49 0.595628 0.754825 0.00000000 :BAN00050: 50 0.596084 0.754825 0.00000000 :BAN00051: 51 0.744272 0.834975 0.00000000 :BAN00052: 52 0.783075 0.836180 0.00000000 :BAN00053: 53 0.821864 0.841578 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1174 4.3040 0.0000 1.3110 1.2917 1.1576 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1287 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.934670 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4685 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885594 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208273 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499004 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364195 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839465047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241677762 Ry :2S 001: 2S -59.165088837 Ry :2PP001: 2P* -50.867399264 Ry :2P 001: 2P -49.949967882 Ry :3S 001: 3S -5.833748220 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.654 0.000 0.000 -584.654 :1S 002: 1S -860.074106739 Ry :2S 002: 2S -108.206323827 Ry :2PP002: 2P* -96.562904457 Ry :2P 002: 2P -93.875616713 Ry :3S 002: 3S -12.963137431 Ry :3PP002: 3P* -9.052094024 Ry :3P 002: 3P -8.683042144 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545788807 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.875 0.000 0.000 -762.875 :1S 004: 1S -2844.676120784 Ry :2S 004: 2S -451.660288952 Ry :2PP004: 2P* -425.874597276 Ry :2P 004: 2P -395.509244371 Ry :3S 004: 3S -95.665085477 Ry :3PP004: 3P* -84.799128836 Ry :3P 004: 3P -78.880640106 Ry :3DD004: 3D* -59.858810732 Ry :3D 004: 3D -58.592650986 Ry :4S 004: 4S -18.370943216 Ry :4PP004: 4P* -14.374133033 Ry :4P 004: 4P -13.116369420 Ry :4DD004: 4D* -6.567949329 Ry :4D 004: 4D -6.349833894 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841310 0.000000 14883.133457 14888.974768 :RTO002: 2 39.262478 0.000000 34991.574651 35030.837129 :RTO003: 3 15.200792 0.000000 304.050003 319.250795 :RTO004: 4 321.196200 0.000000 350518.815822 350840.012022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213470 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000626 for atom 1 spin 1) 0.0000227 :BIG check (qbig,qrms,qtot) 0.209D-04 0.232D-04 0.227D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10916 DISTAN 0.641D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.234D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.176D+01 :INFO : Block 5 0.230D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.6158 Expected 0.3745 Next 0.3384 All 0.3901 :INFO : Bounds 0.337D+00 0.200D+00 0.295D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 0.616 PRED 0.374 NEXT 0.338 :INFO : DMIXM and Projections 0.200D+00 0.338D+00 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.514D-04 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.154D-03 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449038 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.834 0.000 0.000 154.834 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.373 0.000 0.000 121.373 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.834 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.373 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.373000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE836:836. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87369 *10**21 V / m**2 V20 TOT/SRF= 0.75664 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43685 0.00000 0.00000 -0.43685 0.00000 0.00000 0.00000 -0.43685 0.00000 0.00000 -0.43685 0.00000 0.00000 0.00000 0.87369 0.00000 0.00000 0.87369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92000 *10**21 V / m**2 V20 TOT/SRF= -1.66277 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96000 0.00000 0.00000 0.96000 0.00000 0.00000 0.00000 0.96000 0.00000 0.00000 0.96000 0.00000 0.00000 0.00000 -1.92000 0.00000 0.00000 -1.92000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07875 *10**21 V / m**2 V20 TOT/SRF= 0.93423 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53938 0.00000 0.00000 -0.53938 0.00000 0.00000 0.00000 -0.53938 0.00000 0.00000 -0.53938 0.00000 0.00000 0.00000 1.07875 0.00000 0.00000 1.07875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89458E-01 :EFG004: EFG = 3.37651 *10**21 V / m**2 V20 TOT/SRF= 2.92414 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68825 0.00000 0.00000 -1.68825 0.00000 0.00000 0.00000 -1.68825 0.00000 0.00000 -1.68825 0.00000 0.00000 0.00000 3.37651 0.00000 0.00000 3.37651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.562 0.000 0.000 739.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.421 0.000 0.000 884.421 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653711E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216261E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216261E-02 :DEN : DENSITY INTEGRALS = -19163.389507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28816 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04878 -0.28816 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448589 -3.3448589 -3.3407539 -3.3407539 -3.3351090 :EIG00006: -3.3342369 -1.9699333 -1.9696912 -1.9691150 -1.9691150 :EIG00011: -1.9690581 -1.9690581 -1.9689470 -1.9689271 -1.9680784 :EIG00016: -1.9680330 -1.7318434 -1.7151710 -0.7947450 -0.6966805 :EIG00021: -0.5456603 -0.5456603 -0.5191247 -0.5105964 -0.5105964 :EIG00026: -0.4260528 -0.2542778 -0.1731011 0.2467165 0.2830794 :EIG00031: 0.2856481 0.3035072 0.3035072 0.3387264 0.3387264 :EIG00036: 0.3439957 0.3947527 0.4135194 0.4135194 0.4140730 :EIG00041: 0.4140730 0.4921009 0.5302792 0.5306788 0.5575480 :EIG00046: 0.5575480 0.5726615 0.6798234 0.7548249 0.7548249 :EIG00051: 0.7580716 0.7830744 0.8341089 0.8355999 0.8365080 :EIG00056: 0.8476227 0.8476227 0.8566680 0.8566680 0.8584457 :EIG00061: 0.8619350 0.8664188 0.8664188 0.8737651 0.8822738 :EIG00066: 0.8822738 0.8997005 0.9359910 0.9628384 0.9929125 :EIG00071: 1.0101773 1.0600122 1.0796976 1.0869743 1.0869743 :EIG00076: 1.1075381 1.1075381 1.1827778 1.2506558 1.2506558 :EIG00081: 1.2673628 1.3575660 1.4378187 1.4616545 1.4616545 :EIG00086: 1.5271127 1.5308356 1.5705626 1.5767938 1.5767938 :EIG00091: 1.6784340 1.6784340 1.6931409 1.7609244 1.8689645 :EIG00096: 1.9086482 1.9086482 1.9480265 1.9673855 1.9673855 :EIG00101: 1.9685302 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370363 0.421683 2.00000000 :BAN00039: 39 0.378933 0.441448 2.00000000 :BAN00040: 40 0.401024 0.443273 2.00000000 :BAN00041: 41 0.413537 0.460499 2.00000000 :BAN00042: 42 0.442533 0.496542 2.00000000 :BAN00043: 43 0.452460 0.530282 2.00000000 :BAN00044: 44 0.460582 0.547986 1.98181134 :BAN00045: 45 0.496616 0.559039 1.93232951 :BAN00046: 46 0.498522 0.559039 1.90572695 :BAN00047: 47 0.516323 0.658569 0.09579550 :BAN00048: 48 0.519859 0.681914 0.08433669 :BAN00049: 49 0.595627 0.754825 0.00000000 :BAN00050: 50 0.596083 0.754825 0.00000000 :BAN00051: 51 0.744272 0.834973 0.00000000 :BAN00052: 52 0.783074 0.836178 0.00000000 :BAN00053: 53 0.821863 0.841576 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2006 0.0260 2.1174 4.3040 0.0000 1.3110 1.2917 1.1576 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1287 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.933878 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4685 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885342 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208253 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499006 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364515 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839363024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241700493 Ry :2S 001: 2S -59.165101790 Ry :2PP001: 2P* -50.867413519 Ry :2P 001: 2P -49.949982021 Ry :3S 001: 3S -5.833750084 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.647 0.000 0.000 -584.647 :1S 002: 1S -860.074090979 Ry :2S 002: 2S -108.206310370 Ry :2PP002: 2P* -96.562890618 Ry :2P 002: 2P -93.875602926 Ry :3S 002: 3S -12.963128819 Ry :3PP002: 3P* -9.052085486 Ry :3P 002: 3P -8.683033704 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545789166 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.025 0.000 0.000 -763.025 :1S 004: 1S -2844.676124281 Ry :2S 004: 2S -451.660292388 Ry :2PP004: 2P* -425.874600722 Ry :2P 004: 2P -395.509247814 Ry :3S 004: 3S -95.665088809 Ry :3PP004: 3P* -84.799132176 Ry :3P 004: 3P -78.880643435 Ry :3DD004: 3D* -59.858814083 Ry :3D 004: 3D -58.592654334 Ry :4S 004: 4S -18.370946026 Ry :4PP004: 4P* -14.374135812 Ry :4P 004: 4P -13.116372158 Ry :4DD004: 4D* -6.567951972 Ry :4D 004: 4D -6.349836523 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841319 0.000000 14883.133530 14888.974849 :RTO002: 2 39.262420 0.000000 34991.573841 35030.836262 :RTO003: 3 15.200792 0.000000 304.050004 319.250797 :RTO004: 4 321.196279 0.000000 350518.815709 350840.011989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213466 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000475 for atom 1 spin 1) 0.0000191 :BIG check (qbig,qrms,qtot) 0.158D-04 0.188D-04 0.191D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10909 DISTAN 0.262D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.236D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.175D+01 :INFO : Block 5 0.234D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.7675 Expected 0.3384 Next 0.1847 All 0.9561 :INFO : Bounds 0.200D+00 0.200D+00 0.541D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.768 PRED 0.338 NEXT 0.185 :INFO : DMIXM and Projections 0.200D+00 0.185D+00 :DIRP : |BROYD|= 0.509D-04 |PRATT|= 0.213D-04 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.147D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233177 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.915 0.000 0.000 154.915 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.915 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.915000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE837:837. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87360 *10**21 V / m**2 V20 TOT/SRF= 0.75656 -0.03416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43680 0.00000 0.00000 -0.43680 0.00000 0.00000 0.00000 -0.43680 0.00000 0.00000 -0.43680 0.00000 0.00000 0.00000 0.87360 0.00000 0.00000 0.87360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91993 *10**21 V / m**2 V20 TOT/SRF= -1.66271 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95997 0.00000 0.00000 0.95997 0.00000 0.00000 0.00000 0.95997 0.00000 0.00000 0.95997 0.00000 0.00000 0.00000 -1.91993 0.00000 0.00000 -1.91993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07867 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07867 0.00000 0.00000 1.07867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37635 *10**21 V / m**2 V20 TOT/SRF= 2.92401 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68818 0.00000 0.00000 -1.68818 0.00000 0.00000 0.00000 -1.68818 0.00000 0.00000 -1.68818 0.00000 0.00000 0.00000 3.37635 0.00000 0.00000 3.37635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.529 0.000 0.000 739.529 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.412 0.000 0.000 884.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983765E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592004E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653712E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216259E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216259E-02 :DEN : DENSITY INTEGRALS = -19163.389516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448513 -3.3448513 -3.3407463 -3.3407463 -3.3351045 :EIG00006: -3.3342324 -1.9699348 -1.9696927 -1.9691164 -1.9691164 :EIG00011: -1.9690595 -1.9690595 -1.9689484 -1.9689285 -1.9680798 :EIG00016: -1.9680344 -1.7318448 -1.7151724 -0.7947469 -0.6966826 :EIG00021: -0.5456618 -0.5456618 -0.5191260 -0.5105979 -0.5105979 :EIG00026: -0.4260541 -0.2542768 -0.1731009 0.2467162 0.2830812 :EIG00031: 0.2856461 0.3035054 0.3035054 0.3387291 0.3387291 :EIG00036: 0.3439987 0.3947597 0.4135181 0.4135181 0.4140755 :EIG00041: 0.4140755 0.4921044 0.5302872 0.5306813 0.5575522 :EIG00046: 0.5575522 0.5726690 0.6798234 0.7548264 0.7548264 :EIG00051: 0.7580712 0.7830730 0.8341075 0.8356033 0.8365080 :EIG00056: 0.8476214 0.8476214 0.8566668 0.8566668 0.8584443 :EIG00061: 0.8619341 0.8664177 0.8664177 0.8737639 0.8822725 :EIG00066: 0.8822725 0.8996989 0.9359906 0.9628372 0.9929115 :EIG00071: 1.0101757 1.0600134 1.0796967 1.0869746 1.0869746 :EIG00076: 1.1075375 1.1075375 1.1827770 1.2506554 1.2506554 :EIG00081: 1.2673621 1.3575666 1.4378189 1.4616548 1.4616548 :EIG00086: 1.5271143 1.5308344 1.5705629 1.5767953 1.5767953 :EIG00091: 1.6784330 1.6784330 1.6931432 1.7609245 1.8689646 :EIG00096: 1.9086485 1.9086485 1.9480257 1.9673853 1.9673853 :EIG00101: 1.9685298 1.9909505 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370365 0.421686 2.00000000 :BAN00039: 39 0.378937 0.441452 2.00000000 :BAN00040: 40 0.401023 0.443277 2.00000000 :BAN00041: 41 0.413536 0.460505 2.00000000 :BAN00042: 42 0.442538 0.496546 2.00000000 :BAN00043: 43 0.452461 0.530290 2.00000000 :BAN00044: 44 0.460583 0.547988 1.98181479 :BAN00045: 45 0.496623 0.559044 1.93232615 :BAN00046: 46 0.498527 0.559044 1.90573109 :BAN00047: 47 0.516328 0.658571 0.09579442 :BAN00048: 48 0.519865 0.681915 0.08433655 :BAN00049: 49 0.595633 0.754826 0.00000000 :BAN00050: 50 0.596089 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783073 0.836177 0.00000000 :BAN00053: 53 0.821862 0.841575 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1174 4.3040 0.0000 1.3110 1.2916 1.1576 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1287 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.933081 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4685 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885541 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208253 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364501 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839270133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241698125 Ry :2S 001: 2S -59.165097816 Ry :2PP001: 2P* -50.867409765 Ry :2P 001: 2P -49.949978247 Ry :3S 001: 3S -5.833743500 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.622 0.000 0.000 -584.622 :1S 002: 1S -860.074093178 Ry :2S 002: 2S -108.206312292 Ry :2PP002: 2P* -96.562892591 Ry :2P 002: 2P -93.875604892 Ry :3S 002: 3S -12.963130294 Ry :3PP002: 3P* -9.052086960 Ry :3P 002: 3P -8.683035172 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545792011 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.016 0.000 0.000 -763.016 :1S 004: 1S -2844.676125173 Ry :2S 004: 2S -451.660293307 Ry :2PP004: 2P* -425.874601633 Ry :2P 004: 2P -395.509248728 Ry :3S 004: 3S -95.665089811 Ry :3PP004: 3P* -84.799133173 Ry :3P 004: 3P -78.880644437 Ry :3DD004: 3D* -59.858815072 Ry :3D 004: 3D -58.592655325 Ry :4S 004: 4S -18.370947144 Ry :4PP004: 4P* -14.374136936 Ry :4P 004: 4P -13.116373291 Ry :4DD004: 4D* -6.567953123 Ry :4D 004: 4D -6.349837677 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841285 0.000000 14883.133496 14888.974781 :RTO002: 2 39.262445 0.000000 34991.573763 35030.836208 :RTO003: 3 15.200796 0.000000 304.050005 319.250801 :RTO004: 4 321.196291 0.000000 350518.815600 350840.011890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233177 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000006 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000005 :DIS : CHARGE DISTANCE ( 0.0000092 for atom 1 spin 1) 0.0000040 :BIG check (qbig,qrms,qtot) 0.305D-05 0.386D-05 0.404D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.107D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.731D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.525D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.210D+01 :INFO : Block 5 0.252D+01 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.3623 Expected 0.1847 Next 0.4271 All 0.3134 :INFO : Bounds 0.400D+00 0.200D+00 0.234D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.385 RED 0.362 PRED 0.185 NEXT 0.427 :INFO : DMIXM and Projections 0.200D+00 0.427D+00 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.102D-04 ANGLE= 45.3 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.463D-04 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964996 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.907 0.000 0.000 154.907 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.907 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.907000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE838:838. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.87386 *10**21 V / m**2 V20 TOT/SRF= 0.75678 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43693 0.00000 0.00000 -0.43693 0.00000 0.00000 0.00000 -0.43693 0.00000 0.00000 -0.43693 0.00000 0.00000 0.00000 0.87386 0.00000 0.00000 0.87386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91993 *10**21 V / m**2 V20 TOT/SRF= -1.66271 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95997 0.00000 0.00000 0.95997 0.00000 0.00000 0.00000 0.95997 0.00000 0.00000 0.95997 0.00000 0.00000 0.00000 -1.91993 0.00000 0.00000 -1.91993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07864 *10**21 V / m**2 V20 TOT/SRF= 0.93413 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07864 0.00000 0.00000 1.07864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37622 *10**21 V / m**2 V20 TOT/SRF= 2.92389 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68811 0.00000 0.00000 -1.68811 0.00000 0.00000 0.00000 -1.68811 0.00000 0.00000 -1.68811 0.00000 0.00000 0.00000 3.37622 0.00000 0.00000 3.37622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.522 0.000 0.000 739.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.411 0.000 0.000 884.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653715E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216260E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216260E-02 :DEN : DENSITY INTEGRALS = -19163.389374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28814 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448496 -3.3448496 -3.3407446 -3.3407446 -3.3351052 :EIG00006: -3.3342331 -1.9699358 -1.9696936 -1.9691173 -1.9691173 :EIG00011: -1.9690604 -1.9690604 -1.9689494 -1.9689295 -1.9680808 :EIG00016: -1.9680354 -1.7318454 -1.7151730 -0.7947476 -0.6966834 :EIG00021: -0.5456625 -0.5456625 -0.5191265 -0.5105987 -0.5105987 :EIG00026: -0.4260546 -0.2542763 -0.1731009 0.2467161 0.2830816 :EIG00031: 0.2856453 0.3035046 0.3035046 0.3387294 0.3387294 :EIG00036: 0.3439998 0.3947619 0.4135175 0.4135175 0.4140760 :EIG00041: 0.4140760 0.4921041 0.5302895 0.5306810 0.5575529 :EIG00046: 0.5575529 0.5726711 0.6798233 0.7548262 0.7548262 :EIG00051: 0.7580706 0.7830723 0.8341068 0.8356043 0.8365080 :EIG00056: 0.8476207 0.8476207 0.8566662 0.8566662 0.8584437 :EIG00061: 0.8619337 0.8664172 0.8664172 0.8737634 0.8822718 :EIG00066: 0.8822718 0.8996981 0.9359902 0.9628366 0.9929109 :EIG00071: 1.0101749 1.0600137 1.0796963 1.0869747 1.0869747 :EIG00076: 1.1075372 1.1075372 1.1827766 1.2506551 1.2506551 :EIG00081: 1.2673616 1.3575669 1.4378188 1.4616550 1.4616550 :EIG00086: 1.5271147 1.5308339 1.5705631 1.5767958 1.5767958 :EIG00091: 1.6784326 1.6784326 1.6931441 1.7609243 1.8689646 :EIG00096: 1.9086486 1.9086486 1.9480251 1.9673852 1.9673852 :EIG00101: 1.9685296 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421687 2.00000000 :BAN00039: 39 0.378938 0.441453 2.00000000 :BAN00040: 40 0.401022 0.443278 2.00000000 :BAN00041: 41 0.413535 0.460507 2.00000000 :BAN00042: 42 0.442539 0.496546 2.00000000 :BAN00043: 43 0.452461 0.530292 2.00000000 :BAN00044: 44 0.460583 0.547988 1.98181730 :BAN00045: 45 0.496625 0.559044 1.93232639 :BAN00046: 46 0.498528 0.559044 1.90573533 :BAN00047: 47 0.516330 0.658571 0.09579379 :BAN00048: 48 0.519866 0.681915 0.08433528 :BAN00049: 49 0.595634 0.754826 0.00000000 :BAN00050: 50 0.596090 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783072 0.836176 0.00000000 :BAN00053: 53 0.821862 0.841574 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1174 4.3040 0.0000 1.3110 1.2916 1.1576 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.932355 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4685 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.885589 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208256 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364497 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839279282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7780805477 = 26.2154775608 sum_i Sigma_oo(i)*n(i)/2= 82.143231767 *n/2= 82.177954955 :EORB -0.646769665214 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241700025 Ry :2S 001: 2S -59.165099215 Ry :2PP001: 2P* -50.867411256 Ry :2P 001: 2P -49.949979730 Ry :3S 001: 3S -5.833742714 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.619 0.000 0.000 -584.619 :1S 002: 1S -860.074094955 Ry :2S 002: 2S -108.206313779 Ry :2PP002: 2P* -96.562894127 Ry :2P 002: 2P -93.875606422 Ry :3S 002: 3S -12.963131273 Ry :3PP002: 3P* -9.052087936 Ry :3P 002: 3P -8.683036139 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545792720 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.015 0.000 0.000 -763.015 :1S 004: 1S -2844.676125828 Ry :2S 004: 2S -451.660293934 Ry :2PP004: 2P* -425.874602266 Ry :2P 004: 2P -395.509249359 Ry :3S 004: 3S -95.665090396 Ry :3PP004: 3P* -84.799133761 Ry :3P 004: 3P -78.880645023 Ry :3DD004: 3D* -59.858815663 Ry :3D 004: 3D -58.592655915 Ry :4S 004: 4S -18.370947704 Ry :4PP004: 4P* -14.374137497 Ry :4P 004: 4P -13.116373852 Ry :4DD004: 4D* -6.567953686 Ry :4D 004: 4D -6.349838240 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841269 0.000000 14883.133523 14888.974792 :RTO002: 2 39.262456 0.000000 34991.573796 35030.836252 :RTO003: 3 15.200796 0.000000 304.050005 319.250801 :RTO004: 4 321.196293 0.000000 350518.815576 350840.011868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233153 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964996 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000028 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000009 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000008 :DIS : CHARGE DISTANCE ( 0.0000039 for atom 1 spin 1) 0.0000021 :BIG check (qbig,qrms,qtot) 0.129D-05 0.174D-05 0.208D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.722D-05 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.194D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.229D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.5133 Expected 0.4271 Next 0.4670 All 0.2945 :INFO : Bounds 0.400D+00 0.200D+00 0.214D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 0.513 PRED 0.427 NEXT 0.467 :INFO : DMIXM and Projections 0.200D+00 0.467D+00 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.637D-05 ANGLE= 9.6 DEGREES :DIRB : |BROYD|= 0.346D-04 |PRATT|= 0.136D-04 ANGLE= 22.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472684 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233153 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449029 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.903 0.000 0.000 154.903 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.903 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.87362 *10**21 V / m**2 V20 TOT/SRF= 0.75658 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43681 0.00000 0.00000 -0.43681 0.00000 0.00000 0.00000 -0.43681 0.00000 0.00000 -0.43681 0.00000 0.00000 0.00000 0.87362 0.00000 0.00000 0.87362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91985 *10**21 V / m**2 V20 TOT/SRF= -1.66264 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95992 0.00000 0.00000 0.95992 0.00000 0.00000 0.00000 0.95992 0.00000 0.00000 0.95992 0.00000 0.00000 0.00000 -1.91985 0.00000 0.00000 -1.91985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07863 *10**21 V / m**2 V20 TOT/SRF= 0.93412 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07863 0.00000 0.00000 1.07863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37635 *10**21 V / m**2 V20 TOT/SRF= 2.92400 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68817 0.00000 0.00000 -1.68817 0.00000 0.00000 0.00000 -1.68817 0.00000 0.00000 -1.68817 0.00000 0.00000 0.00000 3.37635 0.00000 0.00000 3.37635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.482 0.000 0.000 739.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.408 0.000 0.000 884.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653710E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216256E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216256E-02 :DEN : DENSITY INTEGRALS = -19163.389318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28814 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448500 -3.3448500 -3.3407449 -3.3407449 -3.3351052 :EIG00006: -3.3342331 -1.9699371 -1.9696950 -1.9691187 -1.9691187 :EIG00011: -1.9690618 -1.9690618 -1.9689507 -1.9689308 -1.9680821 :EIG00016: -1.9680367 -1.7318452 -1.7151728 -0.7947475 -0.6966833 :EIG00021: -0.5456625 -0.5456625 -0.5191263 -0.5105986 -0.5105986 :EIG00026: -0.4260545 -0.2542763 -0.1731010 0.2467160 0.2830814 :EIG00031: 0.2856453 0.3035047 0.3035047 0.3387294 0.3387294 :EIG00036: 0.3439997 0.3947617 0.4135175 0.4135175 0.4140760 :EIG00041: 0.4140760 0.4921041 0.5302892 0.5306808 0.5575529 :EIG00046: 0.5575529 0.5726707 0.6798232 0.7548260 0.7548260 :EIG00051: 0.7580707 0.7830725 0.8341071 0.8356043 0.8365080 :EIG00056: 0.8476209 0.8476209 0.8566665 0.8566665 0.8584439 :EIG00061: 0.8619340 0.8664175 0.8664175 0.8737637 0.8822721 :EIG00066: 0.8822721 0.8996981 0.9359905 0.9628366 0.9929111 :EIG00071: 1.0101748 1.0600138 1.0796962 1.0869747 1.0869747 :EIG00076: 1.1075374 1.1075374 1.1827765 1.2506551 1.2506551 :EIG00081: 1.2673617 1.3575669 1.4378186 1.4616549 1.4616549 :EIG00086: 1.5271146 1.5308337 1.5705631 1.5767959 1.5767959 :EIG00091: 1.6784325 1.6784325 1.6931443 1.7609243 1.8689646 :EIG00096: 1.9086488 1.9086488 1.9480252 1.9673850 1.9673850 :EIG00101: 1.9685297 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421687 2.00000000 :BAN00039: 39 0.378938 0.441453 2.00000000 :BAN00040: 40 0.401022 0.443278 2.00000000 :BAN00041: 41 0.413535 0.460507 2.00000000 :BAN00042: 42 0.442539 0.496546 2.00000000 :BAN00043: 43 0.452461 0.530292 2.00000000 :BAN00044: 44 0.460583 0.547987 1.98181722 :BAN00045: 45 0.496624 0.559044 1.93232612 :BAN00046: 46 0.498528 0.559044 1.90573508 :BAN00047: 47 0.516330 0.658571 0.09579379 :BAN00048: 48 0.519865 0.681915 0.08433539 :BAN00049: 49 0.595634 0.754826 0.00000000 :BAN00050: 50 0.596090 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783072 0.836177 0.00000000 :BAN00053: 53 0.821862 0.841575 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1987 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.883772 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600010.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903660 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209076 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499164 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372514 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838197767 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241699336 Ry :2S 001: 2S -59.165099143 Ry :2PP001: 2P* -50.867411101 Ry :2P 001: 2P -49.949979582 Ry :3S 001: 3S -5.833742962 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.591 0.000 0.000 -584.591 :1S 002: 1S -860.074097987 Ry :2S 002: 2S -108.206316446 Ry :2PP002: 2P* -96.562896872 Ry :2P 002: 2P -93.875609157 Ry :3S 002: 3S -12.963132708 Ry :3PP002: 3P* -9.052089357 Ry :3P 002: 3P -8.683037534 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545792359 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.010 0.000 0.000 -763.010 :1S 004: 1S -2844.676125219 Ry :2S 004: 2S -451.660293342 Ry :2PP004: 2P* -425.874601670 Ry :2P 004: 2P -395.509248764 Ry :3S 004: 3S -95.665089849 Ry :3PP004: 3P* -84.799133211 Ry :3P 004: 3P -78.880644476 Ry :3DD004: 3D* -59.858815110 Ry :3D 004: 3D -58.592655363 Ry :4S 004: 4S -18.370947267 Ry :4PP004: 4P* -14.374137066 Ry :4P 004: 4P -13.116373430 Ry :4DD004: 4D* -6.567953282 Ry :4D 004: 4D -6.349837839 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841568 0.000000 14883.133496 14888.975063 :RTO002: 2 39.261794 0.000000 34991.573775 35030.835569 :RTO003: 3 15.200823 0.000000 304.050005 319.250828 :RTO004: 4 321.196843 0.000000 350518.815539 350840.012382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472684 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233153 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000693 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001098 :DIS : CHARGE DISTANCE ( 0.0011872 for atom 1 spin 1) 0.0004467 :BIG check (qbig,qrms,qtot) 0.396D-03 0.448D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.406D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.404D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.199D+01 :INFO : Block 5 0.222D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 152.6049 Expected 0.4670 Next 0.0077 All 185.4174 :INFO : Bounds 0.100D+00 0.200D+00 0.130D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.101 RED ****** PRED 0.467 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.768D-02 :DIRP : |BROYD|= 0.411D-04 |PRATT|= 0.181D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.624D-04 |PRATT|= 0.126D-02 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233151 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213506 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964996 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.891 0.000 0.000 154.891 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.891 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.891000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.87409 *10**21 V / m**2 V20 TOT/SRF= 0.75698 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43704 0.00000 0.00000 -0.43704 0.00000 0.00000 0.00000 -0.43704 0.00000 0.00000 -0.43704 0.00000 0.00000 0.00000 0.87409 0.00000 0.00000 0.87409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91995 *10**21 V / m**2 V20 TOT/SRF= -1.66273 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95998 0.00000 0.00000 0.95998 0.00000 0.00000 0.00000 0.95998 0.00000 0.00000 0.95998 0.00000 0.00000 0.00000 -1.91995 0.00000 0.00000 -1.91995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07864 *10**21 V / m**2 V20 TOT/SRF= 0.93413 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07864 0.00000 0.00000 1.07864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89455E-01 :EFG004: EFG = 3.37610 *10**21 V / m**2 V20 TOT/SRF= 2.92379 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68805 0.00000 0.00000 -1.68805 0.00000 0.00000 0.00000 -1.68805 0.00000 0.00000 -1.68805 0.00000 0.00000 0.00000 3.37610 0.00000 0.00000 3.37610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.523 0.000 0.000 739.523 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.400 0.000 0.000 884.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592168E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653716E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653716E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216261E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216261E-02 :DEN : DENSITY INTEGRALS = -19163.389400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28814 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448491 -3.3448491 -3.3407441 -3.3407441 -3.3351050 :EIG00006: -3.3342329 -1.9699356 -1.9696935 -1.9691172 -1.9691172 :EIG00011: -1.9690603 -1.9690603 -1.9689492 -1.9689293 -1.9680806 :EIG00016: -1.9680352 -1.7318456 -1.7151731 -0.7947478 -0.6966836 :EIG00021: -0.5456627 -0.5456627 -0.5191266 -0.5105988 -0.5105988 :EIG00026: -0.4260547 -0.2542760 -0.1731007 0.2467160 0.2830818 :EIG00031: 0.2856451 0.3035045 0.3035045 0.3387296 0.3387296 :EIG00036: 0.3440000 0.3947624 0.4135173 0.4135173 0.4140762 :EIG00041: 0.4140762 0.4921043 0.5302901 0.5306811 0.5575532 :EIG00046: 0.5575532 0.5726716 0.6798233 0.7548263 0.7548263 :EIG00051: 0.7580704 0.7830721 0.8341066 0.8356047 0.8365080 :EIG00056: 0.8476205 0.8476205 0.8566661 0.8566661 0.8584435 :EIG00061: 0.8619336 0.8664170 0.8664170 0.8737633 0.8822716 :EIG00066: 0.8822716 0.8996979 0.9359901 0.9628365 0.9929108 :EIG00071: 1.0101747 1.0600137 1.0796962 1.0869748 1.0869748 :EIG00076: 1.1075372 1.1075372 1.1827766 1.2506551 1.2506551 :EIG00081: 1.2673615 1.3575669 1.4378188 1.4616550 1.4616550 :EIG00086: 1.5271150 1.5308339 1.5705632 1.5767959 1.5767959 :EIG00091: 1.6784325 1.6784325 1.6931444 1.7609242 1.8689647 :EIG00096: 1.9086487 1.9086487 1.9480249 1.9673852 1.9673852 :EIG00101: 1.9685296 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421687 2.00000000 :BAN00039: 39 0.378938 0.441453 2.00000000 :BAN00040: 40 0.401022 0.443279 2.00000000 :BAN00041: 41 0.413535 0.460507 2.00000000 :BAN00042: 42 0.442539 0.496546 2.00000000 :BAN00043: 43 0.452461 0.530293 2.00000000 :BAN00044: 44 0.460583 0.547988 1.98181739 :BAN00045: 45 0.496625 0.559044 1.93232574 :BAN00046: 46 0.498529 0.559044 1.90573502 :BAN00047: 47 0.516330 0.658572 0.09579333 :BAN00048: 48 0.519866 0.681915 0.08433489 :BAN00049: 49 0.595635 0.754826 0.00000000 :BAN00050: 50 0.596090 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783072 0.836176 0.00000000 :BAN00053: 53 0.821862 0.841574 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046558 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1987 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.883571 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600010.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903670 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209075 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499165 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372477 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838158902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241698432 Ry :2S 001: 2S -59.165098167 Ry :2PP001: 2P* -50.867410137 Ry :2P 001: 2P -49.949978617 Ry :3S 001: 3S -5.833742304 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.624 0.000 0.000 -584.624 :1S 002: 1S -860.074094587 Ry :2S 002: 2S -108.206313420 Ry :2PP002: 2P* -96.562893760 Ry :2P 002: 2P -93.875606056 Ry :3S 002: 3S -12.963131130 Ry :3PP002: 3P* -9.052087794 Ry :3P 002: 3P -8.683036000 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545793022 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.006 0.000 0.000 -763.006 :1S 004: 1S -2844.676126034 Ry :2S 004: 2S -451.660294132 Ry :2PP004: 2P* -425.874602466 Ry :2P 004: 2P -395.509249557 Ry :3S 004: 3S -95.665090580 Ry :3PP004: 3P* -84.799133945 Ry :3P 004: 3P -78.880645206 Ry :3DD004: 3D* -59.858815848 Ry :3D 004: 3D -58.592656100 Ry :4S 004: 4S -18.370947871 Ry :4PP004: 4P* -14.374137663 Ry :4P 004: 4P -13.116374017 Ry :4DD004: 4D* -6.567953848 Ry :4D 004: 4D -6.349838402 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841568 0.000000 14883.133530 14888.975098 :RTO002: 2 39.261781 0.000000 34991.573852 35030.835634 :RTO003: 3 15.200824 0.000000 304.050005 319.250829 :RTO004: 4 321.196860 0.000000 350518.815601 350840.012461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237638 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214398 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233151 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213506 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964996 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011900 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000701 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001106 :DIS : CHARGE DISTANCE ( 0.0011900 for atom 1 spin 1) 0.0004479 :BIG check (qbig,qrms,qtot) 0.397D-03 0.449D-03 0.448D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10908 DISTAN 0.411D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.406D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.202D+01 :INFO : Block 5 0.215D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 1.0074 Expected 0.0077 Next 0.0034 All 1.0033 :INFO : Bounds 0.997D-01 0.200D+00 0.298D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 4.142 RED 1.007 PRED 0.008 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.335D-02 :DIRP : |BROYD|= 0.400D-04 |PRATT|= 0.185D-03 ANGLE= 58.3 DEGREES :DIRB : |BROYD|= 0.633D-04 |PRATT|= 0.126D-02 ANGLE= 71.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965004 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.899 0.000 0.000 154.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.87352 *10**21 V / m**2 V20 TOT/SRF= 0.75649 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43676 0.00000 0.00000 -0.43676 0.00000 0.00000 0.00000 -0.43676 0.00000 0.00000 -0.43676 0.00000 0.00000 0.00000 0.87352 0.00000 0.00000 0.87352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91982 *10**21 V / m**2 V20 TOT/SRF= -1.66261 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95991 0.00000 0.00000 0.95991 0.00000 0.00000 0.00000 0.95991 0.00000 0.00000 0.95991 0.00000 0.00000 0.00000 -1.91982 0.00000 0.00000 -1.91982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07863 *10**21 V / m**2 V20 TOT/SRF= 0.93412 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07863 0.00000 0.00000 1.07863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37640 *10**21 V / m**2 V20 TOT/SRF= 2.92405 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 3.37640 0.00000 0.00000 3.37640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.466 0.000 0.000 739.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.394 0.000 0.000 884.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216253E-02 :DEN : DENSITY INTEGRALS = -19163.389305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28814 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448513 -3.3448513 -3.3407462 -3.3407462 -3.3351058 :EIG00006: -3.3342337 -1.9699379 -1.9696957 -1.9691195 -1.9691195 :EIG00011: -1.9690626 -1.9690626 -1.9689515 -1.9689316 -1.9680829 :EIG00016: -1.9680375 -1.7318448 -1.7151724 -0.7947471 -0.6966829 :EIG00021: -0.5456621 -0.5456621 -0.5191258 -0.5105982 -0.5105982 :EIG00026: -0.4260541 -0.2542765 -0.1731013 0.2467160 0.2830810 :EIG00031: 0.2856456 0.3035051 0.3035051 0.3387290 0.3387290 :EIG00036: 0.3439993 0.3947605 0.4135178 0.4135178 0.4140756 :EIG00041: 0.4140756 0.4921035 0.5302879 0.5306803 0.5575522 :EIG00046: 0.5575522 0.5726694 0.6798231 0.7548256 0.7548256 :EIG00051: 0.7580708 0.7830728 0.8341076 0.8356038 0.8365081 :EIG00056: 0.8476214 0.8476214 0.8566670 0.8566670 0.8584445 :EIG00061: 0.8619344 0.8664181 0.8664181 0.8737642 0.8822726 :EIG00066: 0.8822726 0.8996984 0.9359908 0.9628369 0.9929114 :EIG00071: 1.0101751 1.0600137 1.0796963 1.0869747 1.0869747 :EIG00076: 1.1075376 1.1075376 1.1827766 1.2506552 1.2506552 :EIG00081: 1.2673618 1.3575669 1.4378184 1.4616549 1.4616549 :EIG00086: 1.5271144 1.5308338 1.5705630 1.5767957 1.5767957 :EIG00091: 1.6784325 1.6784325 1.6931442 1.7609243 1.8689647 :EIG00096: 1.9086488 1.9086488 1.9480253 1.9673850 1.9673850 :EIG00101: 1.9685299 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370365 0.421686 2.00000000 :BAN00039: 39 0.378937 0.441452 2.00000000 :BAN00040: 40 0.401023 0.443278 2.00000000 :BAN00041: 41 0.413535 0.460506 2.00000000 :BAN00042: 42 0.442538 0.496545 2.00000000 :BAN00043: 43 0.452461 0.530290 2.00000000 :BAN00044: 44 0.460582 0.547987 1.98181747 :BAN00045: 45 0.496623 0.559044 1.93232763 :BAN00046: 46 0.498527 0.559044 1.90573654 :BAN00047: 47 0.516329 0.658571 0.09579486 :BAN00048: 48 0.519865 0.681915 0.08433624 :BAN00049: 49 0.595633 0.754826 0.00000000 :BAN00050: 50 0.596089 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783073 0.836177 0.00000000 :BAN00053: 53 0.821862 0.841575 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046567 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1987 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.883973 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600010.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903644 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209078 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499163 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372509 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838230987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241698350 Ry :2S 001: 2S -59.165099201 Ry :2PP001: 2P* -50.867411019 Ry :2P 001: 2P -49.949979513 Ry :3S 001: 3S -5.833744046 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.582 0.000 0.000 -584.582 :1S 002: 1S -860.074099667 Ry :2S 002: 2S -108.206317927 Ry :2PP002: 2P* -96.562898392 Ry :2P 002: 2P -93.875610671 Ry :3S 002: 3S -12.963133553 Ry :3PP002: 3P* -9.052090193 Ry :3P 002: 3P -8.683038357 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545791866 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.997 0.000 0.000 -762.997 :1S 004: 1S -2844.676124530 Ry :2S 004: 2S -451.660292655 Ry :2PP004: 2P* -425.874600983 Ry :2P 004: 2P -395.509248077 Ry :3S 004: 3S -95.665089170 Ry :3PP004: 3P* -84.799132531 Ry :3P 004: 3P -78.880643797 Ry :3DD004: 3D* -59.858814428 Ry :3D 004: 3D -58.592654682 Ry :4S 004: 4S -18.370946644 Ry :4PP004: 4P* -14.374136448 Ry :4P 004: 4P -13.116372817 Ry :4DD004: 4D* -6.567952681 Ry :4D 004: 4D -6.349837239 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841571 0.000000 14883.133474 14888.975045 :RTO002: 2 39.261798 0.000000 34991.573801 35030.835599 :RTO003: 3 15.200822 0.000000 304.050005 319.250827 :RTO004: 4 321.196827 0.000000 350518.815529 350840.012356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214385 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001088 :DIS : CHARGE DISTANCE ( 0.0011801 for atom 1 spin 1) 0.0004440 :BIG check (qbig,qrms,qtot) 0.393D-03 0.445D-03 0.444D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.405D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.402D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.209D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 0.9891 Expected 0.0034 Next 0.0029 All 0.9913 :INFO : Bounds 0.101D+00 0.200D+00 0.340D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.182 RED 0.989 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.294D-02 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.186D-03 ANGLE= 113.7 DEGREES :DIRB : |BROYD|= 0.473D-04 |PRATT|= 0.126D-02 ANGLE= 116.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449172 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.884 0.000 0.000 154.884 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.884 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.884000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.87371 *10**21 V / m**2 V20 TOT/SRF= 0.75666 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43686 0.00000 0.00000 -0.43686 0.00000 0.00000 0.00000 -0.43686 0.00000 0.00000 -0.43686 0.00000 0.00000 0.00000 0.87371 0.00000 0.00000 0.87371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91983 *10**21 V / m**2 V20 TOT/SRF= -1.66263 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95992 0.00000 0.00000 0.95992 0.00000 0.00000 0.00000 0.95992 0.00000 0.00000 0.95992 0.00000 0.00000 0.00000 -1.91983 0.00000 0.00000 -1.91983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07862 *10**21 V / m**2 V20 TOT/SRF= 0.93411 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 -0.53931 0.00000 0.00000 -0.53931 0.00000 0.00000 0.00000 1.07862 0.00000 0.00000 1.07862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89455E-01 :EFG004: EFG = 3.37628 *10**21 V / m**2 V20 TOT/SRF= 2.92395 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68814 0.00000 0.00000 -1.68814 0.00000 0.00000 0.00000 -1.68814 0.00000 0.00000 -1.68814 0.00000 0.00000 0.00000 3.37628 0.00000 0.00000 3.37628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.471 0.000 0.000 739.471 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.414 0.000 0.000 884.414 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592156E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592156E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653710E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216257E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216257E-02 :DEN : DENSITY INTEGRALS = -19163.389305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28814 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28814 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448483 -3.3448483 -3.3407433 -3.3407433 -3.3351040 :EIG00006: -3.3342319 -1.9699376 -1.9696954 -1.9691191 -1.9691191 :EIG00011: -1.9690623 -1.9690623 -1.9689512 -1.9689313 -1.9680826 :EIG00016: -1.9680372 -1.7318456 -1.7151732 -0.7947479 -0.6966837 :EIG00021: -0.5456629 -0.5456629 -0.5191266 -0.5105990 -0.5105990 :EIG00026: -0.4260548 -0.2542760 -0.1731009 0.2467159 0.2830819 :EIG00031: 0.2856449 0.3035043 0.3035043 0.3387301 0.3387301 :EIG00036: 0.3440004 0.3947632 0.4135173 0.4135173 0.4140766 :EIG00041: 0.4140766 0.4921050 0.5302909 0.5306815 0.5575539 :EIG00046: 0.5575539 0.5726724 0.6798232 0.7548264 0.7548264 :EIG00051: 0.7580706 0.7830722 0.8341066 0.8356050 0.8365081 :EIG00056: 0.8476205 0.8476205 0.8566662 0.8566662 0.8584436 :EIG00061: 0.8619337 0.8664172 0.8664172 0.8737633 0.8822717 :EIG00066: 0.8822717 0.8996977 0.9359903 0.9628363 0.9929109 :EIG00071: 1.0101744 1.0600141 1.0796960 1.0869748 1.0869748 :EIG00076: 1.1075372 1.1075372 1.1827763 1.2506551 1.2506551 :EIG00081: 1.2673616 1.3575671 1.4378187 1.4616550 1.4616550 :EIG00086: 1.5271151 1.5308335 1.5705632 1.5767962 1.5767962 :EIG00091: 1.6784323 1.6784323 1.6931448 1.7609244 1.8689647 :EIG00096: 1.9086489 1.9086489 1.9480250 1.9673850 1.9673850 :EIG00101: 1.9685296 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370366 0.421687 2.00000000 :BAN00039: 39 0.378939 0.441454 2.00000000 :BAN00040: 40 0.401022 0.443279 2.00000000 :BAN00041: 41 0.413535 0.460508 2.00000000 :BAN00042: 42 0.442540 0.496547 2.00000000 :BAN00043: 43 0.452461 0.530293 2.00000000 :BAN00044: 44 0.460583 0.547988 1.98181661 :BAN00045: 45 0.496626 0.559045 1.93232320 :BAN00046: 46 0.498529 0.559045 1.90573213 :BAN00047: 47 0.516331 0.658572 0.09579209 :BAN00048: 48 0.519867 0.681915 0.08433427 :BAN00049: 49 0.595636 0.754826 0.00000000 :BAN00050: 50 0.596091 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783072 0.836176 0.00000000 :BAN00053: 53 0.821862 0.841574 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1987 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4818 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.883660 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824528 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600010.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903710 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209074 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499165 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372499 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838179343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241698555 Ry :2S 001: 2S -59.165098013 Ry :2PP001: 2P* -50.867410020 Ry :2P 001: 2P -49.949978497 Ry :3S 001: 3S -5.833741458 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.586 0.000 0.000 -584.586 :1S 002: 1S -860.074099045 Ry :2S 002: 2S -108.206317336 Ry :2PP002: 2P* -96.562897792 Ry :2P 002: 2P -93.875610072 Ry :3S 002: 3S -12.963133212 Ry :3PP002: 3P* -9.052089857 Ry :3P 002: 3P -8.683038027 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545792701 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.016 0.000 0.000 -763.016 :1S 004: 1S -2844.676125458 Ry :2S 004: 2S -451.660293600 Ry :2PP004: 2P* -425.874601924 Ry :2P 004: 2P -395.509249019 Ry :3S 004: 3S -95.665090144 Ry :3PP004: 3P* -84.799133504 Ry :3P 004: 3P -78.880644771 Ry :3DD004: 3D* -59.858815399 Ry :3D 004: 3D -58.592655653 Ry :4S 004: 4S -18.370947607 Ry :4PP004: 4P* -14.374137408 Ry :4P 004: 4P -13.116373774 Ry :4DD004: 4D* -6.567953630 Ry :4D 004: 4D -6.349838188 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841561 0.000000 14883.133502 14888.975063 :RTO002: 2 39.261799 0.000000 34991.573796 35030.835595 :RTO003: 3 15.200823 0.000000 304.050005 319.250828 :RTO004: 4 321.196849 0.000000 350518.815542 350840.012391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165653 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214397 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966546 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001107 :DIS : CHARGE DISTANCE ( 0.0011964 for atom 1 spin 1) 0.0004502 :BIG check (qbig,qrms,qtot) 0.399D-03 0.451D-03 0.450D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.409D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.209D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.0109 Expected 0.0029 Next 0.0043 All 1.0132 :INFO : Bounds 0.992D-01 0.200D+00 0.232D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 4.219 RED 1.011 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.992D-01 0.431D-02 :DIRP : |BROYD|= 0.339D-04 |PRATT|= 0.186D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.126D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231375 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233176 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449168 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.885 0.000 0.000 154.885 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.885 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87320 *10**21 V / m**2 V20 TOT/SRF= 0.75621 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43660 0.00000 0.00000 -0.43660 0.00000 0.00000 0.00000 -0.43660 0.00000 0.00000 -0.43660 0.00000 0.00000 0.00000 0.87320 0.00000 0.00000 0.87320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91986 *10**21 V / m**2 V20 TOT/SRF= -1.66264 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95993 0.00000 0.00000 0.95993 0.00000 0.00000 0.00000 0.95993 0.00000 0.00000 0.95993 0.00000 0.00000 0.00000 -1.91986 0.00000 0.00000 -1.91986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07864 *10**21 V / m**2 V20 TOT/SRF= 0.93413 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07864 0.00000 0.00000 1.07864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89457E-01 :EFG004: EFG = 3.37661 *10**21 V / m**2 V20 TOT/SRF= 2.92423 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68831 0.00000 0.00000 -1.68831 0.00000 0.00000 0.00000 -1.68831 0.00000 0.00000 -1.68831 0.00000 0.00000 0.00000 3.37661 0.00000 0.00000 3.37661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.485 0.000 0.000 739.485 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.395 0.000 0.000 884.395 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592005E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592005E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216251E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216251E-02 :DEN : DENSITY INTEGRALS = -19163.389311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448553 -3.3448553 -3.3407503 -3.3407503 -3.3351084 :EIG00006: -3.3342363 -1.9699369 -1.9696948 -1.9691185 -1.9691185 :EIG00011: -1.9690616 -1.9690616 -1.9689505 -1.9689306 -1.9680820 :EIG00016: -1.9680366 -1.7318439 -1.7151715 -0.7947461 -0.6966819 :EIG00021: -0.5456612 -0.5456612 -0.5191251 -0.5105973 -0.5105973 :EIG00026: -0.4260534 -0.2542772 -0.1731015 0.2467162 0.2830801 :EIG00031: 0.2856467 0.3035060 0.3035060 0.3387275 0.3387275 :EIG00036: 0.3439977 0.3947567 0.4135184 0.4135184 0.4140741 :EIG00041: 0.4140741 0.4921014 0.5302838 0.5306788 0.5575499 :EIG00046: 0.5575499 0.5726654 0.6798230 0.7548247 0.7548247 :EIG00051: 0.7580710 0.7830735 0.8341085 0.8356019 0.8365080 :EIG00056: 0.8476223 0.8476223 0.8566678 0.8566678 0.8584453 :EIG00061: 0.8619349 0.8664188 0.8664188 0.8737649 0.8822734 :EIG00066: 0.8822734 0.8996993 0.9359911 0.9628376 0.9929118 :EIG00071: 1.0101761 1.0600131 1.0796968 1.0869745 1.0869745 :EIG00076: 1.1075379 1.1075379 1.1827768 1.2506553 1.2506553 :EIG00081: 1.2673621 1.3575666 1.4378183 1.4616548 1.4616548 :EIG00086: 1.5271132 1.5308343 1.5705626 1.5767950 1.5767950 :EIG00091: 1.6784330 1.6784330 1.6931429 1.7609242 1.8689645 :EIG00096: 1.9086485 1.9086485 1.9480258 1.9673851 1.9673851 :EIG00101: 1.9685301 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370364 0.421685 2.00000000 :BAN00039: 39 0.378935 0.441450 2.00000000 :BAN00040: 40 0.401023 0.443275 2.00000000 :BAN00041: 41 0.413536 0.460502 2.00000000 :BAN00042: 42 0.442535 0.496543 2.00000000 :BAN00043: 43 0.452460 0.530286 2.00000000 :BAN00044: 44 0.460582 0.547986 1.98181451 :BAN00045: 45 0.496620 0.559041 1.93232706 :BAN00046: 46 0.498525 0.559041 1.90573066 :BAN00047: 47 0.516326 0.658570 0.09579331 :BAN00048: 48 0.519862 0.681914 0.08433446 :BAN00049: 49 0.595630 0.754825 0.00000000 :BAN00050: 50 0.596086 0.754825 0.00000000 :BAN00051: 51 0.744272 0.834973 0.00000000 :BAN00052: 52 0.783074 0.836178 0.00000000 :BAN00053: 53 0.821863 0.841576 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1988 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.884327 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903524 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209080 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499160 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372558 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838278702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241700701 Ry :2S 001: 2S -59.165102100 Ry :2PP001: 2P* -50.867413839 Ry :2P 001: 2P -49.949982340 Ry :3S 001: 3S -5.833747618 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.588 0.000 0.000 -584.588 :1S 002: 1S -860.074097746 Ry :2S 002: 2S -108.206316323 Ry :2PP002: 2P* -96.562896734 Ry :2P 002: 2P -93.875609021 Ry :3S 002: 3S -12.963132529 Ry :3PP002: 3P* -9.052089175 Ry :3P 002: 3P -8.683037350 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545790891 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.997 0.000 0.000 -762.997 :1S 004: 1S -2844.676123943 Ry :2S 004: 2S -451.660292038 Ry :2PP004: 2P* -425.874600373 Ry :2P 004: 2P -395.509247464 Ry :3S 004: 3S -95.665088495 Ry :3PP004: 3P* -84.799131859 Ry :3P 004: 3P -78.880643122 Ry :3DD004: 3D* -59.858813762 Ry :3D 004: 3D -58.592654014 Ry :4S 004: 4S -18.370945891 Ry :4PP004: 4P* -14.374135692 Ry :4P 004: 4P -13.116372057 Ry :4DD004: 4D* -6.567951913 Ry :4D 004: 4D -6.349836470 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841588 0.000000 14883.133459 14888.975047 :RTO002: 2 39.261787 0.000000 34991.573738 35030.835524 :RTO003: 3 15.200822 0.000000 304.050005 319.250827 :RTO004: 4 321.196814 0.000000 350518.815526 350840.012341 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214370 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231375 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233176 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000675 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001069 :DIS : CHARGE DISTANCE ( 0.0011584 for atom 1 spin 1) 0.0004357 :BIG check (qbig,qrms,qtot) 0.386D-03 0.437D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10906 DISTAN 0.397D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.395D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.214D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.9693 Expected 0.0043 Next 0.0059 All 0.9681 :INFO : Bounds 0.103D+00 0.200D+00 0.169D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 0.969 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.103D+00 0.590D-02 :DIRP : |BROYD|= 0.197D-04 |PRATT|= 0.189D-03 ANGLE= 139.3 DEGREES :DIRB : |BROYD|= 0.553D-04 |PRATT|= 0.126D-02 ANGLE= 121.9 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.897 0.000 0.000 154.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87343 *10**21 V / m**2 V20 TOT/SRF= 0.75642 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43672 0.00000 0.00000 -0.43672 0.00000 0.00000 0.00000 -0.43672 0.00000 0.00000 -0.43672 0.00000 0.00000 0.00000 0.87343 0.00000 0.00000 0.87343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91977 *10**21 V / m**2 V20 TOT/SRF= -1.66257 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95988 0.00000 0.00000 0.95988 0.00000 0.00000 0.00000 0.95988 0.00000 0.00000 0.95988 0.00000 0.00000 0.00000 -1.91977 0.00000 0.00000 -1.91977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07863 *10**21 V / m**2 V20 TOT/SRF= 0.93412 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07863 0.00000 0.00000 1.07863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37646 *10**21 V / m**2 V20 TOT/SRF= 2.92410 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 3.37646 0.00000 0.00000 3.37646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.466 0.000 0.000 739.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.392 0.000 0.000 884.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592074E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592074E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653705E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216253E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216253E-02 :DEN : DENSITY INTEGRALS = -19163.389355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448511 -3.3448511 -3.3407461 -3.3407461 -3.3351052 :EIG00006: -3.3342331 -1.9699376 -1.9696954 -1.9691191 -1.9691191 :EIG00011: -1.9690623 -1.9690623 -1.9689511 -1.9689312 -1.9680826 :EIG00016: -1.9680372 -1.7318447 -1.7151723 -0.7947470 -0.6966828 :EIG00021: -0.5456620 -0.5456620 -0.5191257 -0.5105981 -0.5105981 :EIG00026: -0.4260540 -0.2542766 -0.1731013 0.2467161 0.2830810 :EIG00031: 0.2856458 0.3035052 0.3035052 0.3387291 0.3387291 :EIG00036: 0.3439992 0.3947604 0.4135180 0.4135180 0.4140756 :EIG00041: 0.4140756 0.4921039 0.5302879 0.5306807 0.5575523 :EIG00046: 0.5575523 0.5726694 0.6798231 0.7548258 0.7548258 :EIG00051: 0.7580710 0.7830729 0.8341077 0.8356037 0.8365081 :EIG00056: 0.8476215 0.8476215 0.8566671 0.8566671 0.8584445 :EIG00061: 0.8619345 0.8664181 0.8664181 0.8737643 0.8822727 :EIG00066: 0.8822727 0.8996985 0.9359909 0.9628370 0.9929115 :EIG00071: 1.0101753 1.0600137 1.0796964 1.0869747 1.0869747 :EIG00076: 1.1075377 1.1075377 1.1827766 1.2506552 1.2506552 :EIG00081: 1.2673619 1.3575669 1.4378185 1.4616549 1.4616549 :EIG00086: 1.5271143 1.5308339 1.5705629 1.5767957 1.5767957 :EIG00091: 1.6784326 1.6784326 1.6931440 1.7609244 1.8689646 :EIG00096: 1.9086487 1.9086487 1.9480254 1.9673850 1.9673850 :EIG00101: 1.9685299 1.9909505 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370365 0.421686 2.00000000 :BAN00039: 39 0.378937 0.441452 2.00000000 :BAN00040: 40 0.401023 0.443278 2.00000000 :BAN00041: 41 0.413535 0.460506 2.00000000 :BAN00042: 42 0.442538 0.496545 2.00000000 :BAN00043: 43 0.452461 0.530290 2.00000000 :BAN00044: 44 0.460582 0.547987 1.98181670 :BAN00045: 45 0.496623 0.559044 1.93232684 :BAN00046: 46 0.498528 0.559044 1.90573477 :BAN00047: 47 0.516329 0.658571 0.09579459 :BAN00048: 48 0.519865 0.681915 0.08433630 :BAN00049: 49 0.595633 0.754826 0.00000000 :BAN00050: 50 0.596089 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834972 0.00000000 :BAN00052: 52 0.783073 0.836177 0.00000000 :BAN00053: 53 0.821862 0.841575 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046566 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1987 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.884097 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600010.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903640 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209078 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499163 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372511 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838215381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241698141 Ry :2S 001: 2S -59.165098704 Ry :2PP001: 2P* -50.867410552 Ry :2P 001: 2P -49.949979043 Ry :3S 001: 3S -5.833743713 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.581 0.000 0.000 -584.581 :1S 002: 1S -860.074098920 Ry :2S 002: 2S -108.206317323 Ry :2PP002: 2P* -96.562897764 Ry :2P 002: 2P -93.875610047 Ry :3S 002: 3S -12.963133204 Ry :3PP002: 3P* -9.052089846 Ry :3P 002: 3P -8.683038015 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545791752 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.995 0.000 0.000 -762.995 :1S 004: 1S -2844.676124458 Ry :2S 004: 2S -451.660292585 Ry :2PP004: 2P* -425.874600913 Ry :2P 004: 2P -395.509248007 Ry :3S 004: 3S -95.665089102 Ry :3PP004: 3P* -84.799132464 Ry :3P 004: 3P -78.880643730 Ry :3DD004: 3D* -59.858814361 Ry :3D 004: 3D -58.592654614 Ry :4S 004: 4S -18.370946569 Ry :4PP004: 4P* -14.374136372 Ry :4P 004: 4P -13.116372740 Ry :4DD004: 4D* -6.567952602 Ry :4D 004: 4D -6.349837161 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841573 0.000000 14883.133468 14888.975041 :RTO002: 2 39.261796 0.000000 34991.573755 35030.835550 :RTO003: 3 15.200823 0.000000 304.050005 319.250827 :RTO004: 4 321.196829 0.000000 350518.815515 350840.012344 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214385 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233161 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001089 :DIS : CHARGE DISTANCE ( 0.0011825 for atom 1 spin 1) 0.0004446 :BIG check (qbig,qrms,qtot) 0.394D-03 0.446D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.404D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.403D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 1.0193 Expected 0.0059 Next 0.0027 All 1.0205 :INFO : Bounds 0.100D+00 0.200D+00 0.369D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.553 RED 1.019 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.271D-02 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.201D-03 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.277D-04 |PRATT|= 0.127D-02 ANGLE= 78.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449171 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.885 0.000 0.000 154.885 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.885 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87342 *10**21 V / m**2 V20 TOT/SRF= 0.75641 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43671 0.00000 0.00000 -0.43671 0.00000 0.00000 0.00000 -0.43671 0.00000 0.00000 -0.43671 0.00000 0.00000 0.00000 0.87342 0.00000 0.00000 0.87342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91988 *10**21 V / m**2 V20 TOT/SRF= -1.66266 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95994 0.00000 0.00000 0.95994 0.00000 0.00000 0.00000 0.95994 0.00000 0.00000 0.95994 0.00000 0.00000 0.00000 -1.91988 0.00000 0.00000 -1.91988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07863 *10**21 V / m**2 V20 TOT/SRF= 0.93412 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07863 0.00000 0.00000 1.07863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37646 *10**21 V / m**2 V20 TOT/SRF= 2.92410 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 -1.68823 0.00000 0.00000 -1.68823 0.00000 0.00000 0.00000 3.37646 0.00000 0.00000 3.37646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.486 0.000 0.000 739.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.402 0.000 0.000 884.402 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592073E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592073E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653708E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653708E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216254E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216254E-02 :DEN : DENSITY INTEGRALS = -19163.389302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448528 -3.3448528 -3.3407477 -3.3407477 -3.3351070 :EIG00006: -3.3342349 -1.9699372 -1.9696950 -1.9691187 -1.9691187 :EIG00011: -1.9690619 -1.9690619 -1.9689508 -1.9689309 -1.9680822 :EIG00016: -1.9680368 -1.7318446 -1.7151721 -0.7947468 -0.6966825 :EIG00021: -0.5456618 -0.5456618 -0.5191257 -0.5105979 -0.5105979 :EIG00026: -0.4260539 -0.2542768 -0.1731013 0.2467161 0.2830807 :EIG00031: 0.2856461 0.3035054 0.3035054 0.3387284 0.3387284 :EIG00036: 0.3439987 0.3947591 0.4135180 0.4135180 0.4140750 :EIG00041: 0.4140750 0.4921026 0.5302865 0.5306797 0.5575513 :EIG00046: 0.5575513 0.5726680 0.6798231 0.7548253 0.7548253 :EIG00051: 0.7580708 0.7830730 0.8341078 0.8356030 0.8365080 :EIG00056: 0.8476216 0.8476216 0.8566672 0.8566672 0.8584447 :EIG00061: 0.8619345 0.8664182 0.8664182 0.8737643 0.8822728 :EIG00066: 0.8822728 0.8996987 0.9359908 0.9628371 0.9929115 :EIG00071: 1.0101755 1.0600134 1.0796965 1.0869746 1.0869746 :EIG00076: 1.1075377 1.1075377 1.1827767 1.2506552 1.2506552 :EIG00081: 1.2673619 1.3575668 1.4378184 1.4616549 1.4616549 :EIG00086: 1.5271139 1.5308340 1.5705628 1.5767954 1.5767954 :EIG00091: 1.6784327 1.6784327 1.6931436 1.7609243 1.8689645 :EIG00096: 1.9086486 1.9086486 1.9480254 1.9673850 1.9673850 :EIG00101: 1.9685299 1.9909504 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370365 0.421686 2.00000000 :BAN00039: 39 0.378936 0.441451 2.00000000 :BAN00040: 40 0.401023 0.443277 2.00000000 :BAN00041: 41 0.413535 0.460505 2.00000000 :BAN00042: 42 0.442537 0.496544 2.00000000 :BAN00043: 43 0.452460 0.530289 2.00000000 :BAN00044: 44 0.460582 0.547986 1.98181546 :BAN00045: 45 0.496622 0.559043 1.93232584 :BAN00046: 46 0.498526 0.559043 1.90573160 :BAN00047: 47 0.516328 0.658570 0.09579284 :BAN00048: 48 0.519864 0.681915 0.08433426 :BAN00049: 49 0.595632 0.754825 0.00000000 :BAN00050: 50 0.596088 0.754825 0.00000000 :BAN00051: 51 0.744272 0.834973 0.00000000 :BAN00052: 52 0.783073 0.836177 0.00000000 :BAN00053: 53 0.821863 0.841575 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1988 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.884019 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600010.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903591 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209078 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499162 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372540 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838243958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241700210 Ry :2S 001: 2S -59.165100842 Ry :2PP001: 2P* -50.867412689 Ry :2P 001: 2P -49.949981180 Ry :3S 001: 3S -5.833745445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.591 0.000 0.000 -584.591 :1S 002: 1S -860.074098184 Ry :2S 002: 2S -108.206316651 Ry :2PP002: 2P* -96.562897078 Ry :2P 002: 2P -93.875609363 Ry :3S 002: 3S -12.963132787 Ry :3PP002: 3P* -9.052089434 Ry :3P 002: 3P -8.683037609 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545791468 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.005 0.000 0.000 -763.005 :1S 004: 1S -2844.676124504 Ry :2S 004: 2S -451.660292619 Ry :2PP004: 2P* -425.874600949 Ry :2P 004: 2P -395.509248042 Ry :3S 004: 3S -95.665089111 Ry :3PP004: 3P* -84.799132473 Ry :3P 004: 3P -78.880643738 Ry :3DD004: 3D* -59.858814373 Ry :3D 004: 3D -58.592654626 Ry :4S 004: 4S -18.370946533 Ry :4PP004: 4P* -14.374136334 Ry :4P 004: 4P -13.116372699 Ry :4DD004: 4D* -6.567952555 Ry :4D 004: 4D -6.349837112 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841577 0.000000 14883.133480 14888.975058 :RTO002: 2 39.261792 0.000000 34991.573774 35030.835566 :RTO003: 3 15.200822 0.000000 304.050005 319.250827 :RTO004: 4 321.196828 0.000000 350518.815536 350840.012364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214378 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011720 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000681 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001083 :DIS : CHARGE DISTANCE ( 0.0011720 for atom 1 spin 1) 0.0004409 :BIG check (qbig,qrms,qtot) 0.391D-03 0.442D-03 0.441D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10907 DISTAN 0.402D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.9929 Expected 0.0027 Next 0.0027 All 0.9917 :INFO : Bounds 0.101D+00 0.200D+00 0.376D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.573 RED 0.993 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.101D+00 0.266D-02 :DIRP : |BROYD|= 0.883D-05 |PRATT|= 0.203D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.272D-04 |PRATT|= 0.127D-02 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.895 0.000 0.000 154.895 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.895 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87324 *10**21 V / m**2 V20 TOT/SRF= 0.75625 -0.03415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43662 0.00000 0.00000 -0.43662 0.00000 0.00000 0.00000 -0.43662 0.00000 0.00000 -0.43662 0.00000 0.00000 0.00000 0.87324 0.00000 0.00000 0.87324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.91991 *10**21 V / m**2 V20 TOT/SRF= -1.66269 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95996 0.00000 0.00000 0.95996 0.00000 0.00000 0.00000 0.95996 0.00000 0.00000 0.95996 0.00000 0.00000 0.00000 -1.91991 0.00000 0.00000 -1.91991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07864 *10**21 V / m**2 V20 TOT/SRF= 0.93413 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 -0.53932 0.00000 0.00000 -0.53932 0.00000 0.00000 0.00000 1.07864 0.00000 0.00000 1.07864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89457E-01 :EFG004: EFG = 3.37656 *10**21 V / m**2 V20 TOT/SRF= 2.92419 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68828 0.00000 0.00000 -1.68828 0.00000 0.00000 0.00000 -1.68828 0.00000 0.00000 -1.68828 0.00000 0.00000 0.00000 3.37656 0.00000 0.00000 3.37656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.489 0.000 0.000 739.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.400 0.000 0.000 884.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983367E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983367E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592035E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653707E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216252E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216252E-02 :DEN : DENSITY INTEGRALS = -19163.389300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28815 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83430 v5,v5c,v5x -1.04877 -0.28815 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448545 -3.3448545 -3.3407495 -3.3407495 -3.3351080 :EIG00006: -3.3342359 -1.9699370 -1.9696948 -1.9691186 -1.9691186 :EIG00011: -1.9690617 -1.9690617 -1.9689506 -1.9689307 -1.9680820 :EIG00016: -1.9680366 -1.7318442 -1.7151718 -0.7947464 -0.6966822 :EIG00021: -0.5456614 -0.5456614 -0.5191253 -0.5105975 -0.5105975 :EIG00026: -0.4260536 -0.2542770 -0.1731014 0.2467161 0.2830803 :EIG00031: 0.2856464 0.3035057 0.3035057 0.3387278 0.3387278 :EIG00036: 0.3439980 0.3947575 0.4135182 0.4135182 0.4140744 :EIG00041: 0.4140744 0.4921017 0.5302847 0.5306791 0.5575503 :EIG00046: 0.5575503 0.5726662 0.6798230 0.7548249 0.7548249 :EIG00051: 0.7580710 0.7830733 0.8341082 0.8356022 0.8365080 :EIG00056: 0.8476220 0.8476220 0.8566676 0.8566676 0.8584451 :EIG00061: 0.8619347 0.8664185 0.8664185 0.8737647 0.8822732 :EIG00066: 0.8822732 0.8996991 0.9359910 0.9628374 0.9929117 :EIG00071: 1.0101759 1.0600132 1.0796967 1.0869746 1.0869746 :EIG00076: 1.1075378 1.1075378 1.1827768 1.2506553 1.2506553 :EIG00081: 1.2673620 1.3575666 1.4378184 1.4616548 1.4616548 :EIG00086: 1.5271134 1.5308342 1.5705627 1.5767951 1.5767951 :EIG00091: 1.6784329 1.6784329 1.6931431 1.7609242 1.8689645 :EIG00096: 1.9086485 1.9086485 1.9480256 1.9673850 1.9673850 :EIG00101: 1.9685300 1.9909503 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370364 0.421685 2.00000000 :BAN00039: 39 0.378936 0.441450 2.00000000 :BAN00040: 40 0.401023 0.443276 2.00000000 :BAN00041: 41 0.413536 0.460503 2.00000000 :BAN00042: 42 0.442536 0.496543 2.00000000 :BAN00043: 43 0.452460 0.530287 2.00000000 :BAN00044: 44 0.460582 0.547986 1.98181485 :BAN00045: 45 0.496620 0.559042 1.93232667 :BAN00046: 46 0.498525 0.559042 1.90573100 :BAN00047: 47 0.516327 0.658570 0.09579313 :BAN00048: 48 0.519862 0.681914 0.08433436 :BAN00049: 49 0.595631 0.754825 0.00000000 :BAN00050: 50 0.596086 0.754825 0.00000000 :BAN00051: 51 0.744272 0.834973 0.00000000 :BAN00052: 52 0.783073 0.836178 0.00000000 :BAN00053: 53 0.821863 0.841576 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046588 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1988 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1269 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.884233 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3744 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903546 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209079 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499161 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372555 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838269724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241700518 Ry :2S 001: 2S -59.165101740 Ry :2PP001: 2P* -50.867413506 Ry :2P 001: 2P -49.949982004 Ry :3S 001: 3S -5.833746964 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.592 0.000 0.000 -584.592 :1S 002: 1S -860.074097859 Ry :2S 002: 2S -108.206316387 Ry :2PP002: 2P* -96.562896804 Ry :2P 002: 2P -93.875609090 Ry :3S 002: 3S -12.963132591 Ry :3PP002: 3P* -9.052089238 Ry :3P 002: 3P -8.683037413 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545791241 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.003 0.000 0.000 -763.003 :1S 004: 1S -2844.676124186 Ry :2S 004: 2S -451.660292288 Ry :2PP004: 2P* -425.874600621 Ry :2P 004: 2P -395.509247713 Ry :3S 004: 3S -95.665088758 Ry :3PP004: 3P* -84.799132122 Ry :3P 004: 3P -78.880643385 Ry :3DD004: 3D* -59.858814023 Ry :3D 004: 3D -58.592654276 Ry :4S 004: 4S -18.370946161 Ry :4PP004: 4P* -14.374135962 Ry :4P 004: 4P -13.116372326 Ry :4DD004: 4D* -6.567952182 Ry :4D 004: 4D -6.349836739 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841584 0.000000 14883.133461 14888.975045 :RTO002: 2 39.261788 0.000000 34991.573759 35030.835548 :RTO003: 3 15.200822 0.000000 304.050005 319.250827 :RTO004: 4 321.196819 0.000000 350518.815531 350840.012350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0457430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214374 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000679 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001074 :DIS : CHARGE DISTANCE ( 0.0011624 for atom 1 spin 1) 0.0004373 :BIG check (qbig,qrms,qtot) 0.387D-03 0.438D-03 0.437D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10906 DISTAN 0.398D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.396D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.208D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9921 Expected 0.0027 Next 0.0055 All 0.9919 :INFO : Bounds 0.102D+00 0.200D+00 0.183D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.661 RED 0.992 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.102D+00 0.545D-02 :DIRP : |BROYD|= 0.857D-04 |PRATT|= 0.207D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.245D-03 |PRATT|= 0.127D-02 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.897 0.000 0.000 154.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.87147 *10**21 V / m**2 V20 TOT/SRF= 0.75471 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43573 0.00000 0.00000 -0.43573 0.00000 0.00000 0.00000 -0.43573 0.00000 0.00000 -0.43573 0.00000 0.00000 0.00000 0.87147 0.00000 0.00000 0.87147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92048 *10**21 V / m**2 V20 TOT/SRF= -1.66318 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96024 0.00000 0.00000 0.96024 0.00000 0.00000 0.00000 0.96024 0.00000 0.00000 0.96024 0.00000 0.00000 0.00000 -1.92048 0.00000 0.00000 -1.92048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07869 *10**21 V / m**2 V20 TOT/SRF= 0.93417 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07869 0.00000 0.00000 1.07869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89460E-01 :EFG004: EFG = 3.37744 *10**21 V / m**2 V20 TOT/SRF= 2.92495 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68872 0.00000 0.00000 -1.68872 0.00000 0.00000 0.00000 -1.68872 0.00000 0.00000 -1.68872 0.00000 0.00000 0.00000 3.37744 0.00000 0.00000 3.37744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.556 0.000 0.000 739.556 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.394 0.000 0.000 884.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982992E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982992E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653703E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216240E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216240E-02 :DEN : DENSITY INTEGRALS = -19163.389297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28817 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04879 -0.28817 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448709 -3.3448709 -3.3407658 -3.3407658 -3.3351169 :EIG00006: -3.3342448 -1.9699355 -1.9696933 -1.9691171 -1.9691171 :EIG00011: -1.9690603 -1.9690603 -1.9689490 -1.9689291 -1.9680805 :EIG00016: -1.9680351 -1.7318405 -1.7151681 -0.7947427 -0.6966783 :EIG00021: -0.5456575 -0.5456575 -0.5191222 -0.5105936 -0.5105936 :EIG00026: -0.4260507 -0.2542799 -0.1731027 0.2467167 0.2830763 :EIG00031: 0.2856504 0.3035093 0.3035093 0.3387219 0.3387219 :EIG00036: 0.3439915 0.3947421 0.4135205 0.4135205 0.4140688 :EIG00041: 0.4140688 0.4920938 0.5302679 0.5306734 0.5575414 :EIG00046: 0.5575414 0.5726495 0.6798227 0.7548214 0.7548214 :EIG00051: 0.7580721 0.7830763 0.8341121 0.8355946 0.8365078 :EIG00056: 0.8476259 0.8476259 0.8566710 0.8566710 0.8584488 :EIG00061: 0.8619372 0.8664219 0.8664219 0.8737680 0.8822769 :EIG00066: 0.8822769 0.8997029 0.9359927 0.9628402 0.9929137 :EIG00071: 1.0101798 1.0600110 1.0796984 1.0869738 1.0869738 :EIG00076: 1.1075391 1.1075391 1.1827779 1.2506557 1.2506557 :EIG00081: 1.2673633 1.3575653 1.4378175 1.4616544 1.4616544 :EIG00086: 1.5271090 1.5308362 1.5705611 1.5767924 1.5767924 :EIG00091: 1.6784345 1.6784345 1.6931383 1.7609239 1.8689639 :EIG00096: 1.9086476 1.9086476 1.9480275 1.9673852 1.9673852 :EIG00101: 1.9685310 1.9909499 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370359 0.421678 2.00000000 :BAN00039: 39 0.378928 0.441441 2.00000000 :BAN00040: 40 0.401026 0.443266 2.00000000 :BAN00041: 41 0.413538 0.460490 2.00000000 :BAN00042: 42 0.442525 0.496535 2.00000000 :BAN00043: 43 0.452457 0.530270 2.00000000 :BAN00044: 44 0.460579 0.547981 1.98180888 :BAN00045: 45 0.496606 0.559033 1.93233456 :BAN00046: 46 0.498514 0.559033 1.90572510 :BAN00047: 47 0.516316 0.658565 0.09579597 :BAN00048: 48 0.519851 0.681913 0.08433549 :BAN00049: 49 0.595618 0.754821 0.00000000 :BAN00050: 50 0.596074 0.754821 0.00000000 :BAN00051: 51 0.744269 0.834976 0.00000000 :BAN00052: 52 0.783076 0.836182 0.00000000 :BAN00053: 53 0.821866 0.841579 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.1989 0.0260 2.1175 4.3041 0.0000 1.3114 1.2900 1.1576 2.4398 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1270 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.886241 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5392 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5873 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903126 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209087 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499149 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372728 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838502769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241704627 Ry :2S 001: 2S -59.165110414 Ry :2PP001: 2P* -50.867421547 Ry :2P 001: 2P -49.949990103 Ry :3S 001: 3S -5.833760911 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.619 0.000 0.000 -584.619 :1S 002: 1S -860.074094986 Ry :2S 002: 2S -108.206314054 Ry :2PP002: 2P* -96.562894385 Ry :2P 002: 2P -93.875606682 Ry :3S 002: 3S -12.963131018 Ry :3PP002: 3P* -9.052087670 Ry :3P 002: 3P -8.683035857 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545787776 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.994 0.000 0.000 -762.994 :1S 004: 1S -2844.676120842 Ry :2S 004: 2S -451.660288880 Ry :2PP004: 2P* -425.874597227 Ry :2P 004: 2P -395.509244315 Ry :3S 004: 3S -95.665085228 Ry :3PP004: 3P* -84.799128597 Ry :3P 004: 3P -78.880639855 Ry :3DD004: 3D* -59.858810510 Ry :3D 004: 3D -58.592650760 Ry :4S 004: 4S -18.370942530 Ry :4PP004: 4P* -14.374132330 Ry :4P 004: 4P -13.116368692 Ry :4DD004: 4D* -6.567948547 Ry :4D 004: 4D -6.349833103 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841648 0.000000 14883.133289 14888.974937 :RTO002: 2 39.261764 0.000000 34991.573674 35030.835438 :RTO003: 3 15.200822 0.000000 304.050006 319.250827 :RTO004: 4 321.196747 0.000000 350518.815493 350840.012240 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0458395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8237288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214320 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4966387 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003801 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000640 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000991 :DIS : CHARGE DISTANCE ( 0.0010766 for atom 1 spin 1) 0.0004050 :BIG check (qbig,qrms,qtot) 0.359D-03 0.406D-03 0.405D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10904 DISTAN 0.369D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.367D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.200D+01 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.9263 Expected 0.0055 Next 0.0657 All 0.9267 :INFO : Bounds 0.110D+00 0.200D+00 0.152D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 5.310 RED 0.926 PRED 0.005 NEXT 0.066 :INFO : DMIXM and Projections 0.110D+00 0.657D-01 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.235D-03 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.315D-02 |PRATT|= 0.127D-02 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449197 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.937 0.000 0.000 154.937 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.400 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.937 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.400000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84998 *10**21 V / m**2 V20 TOT/SRF= 0.73611 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42499 0.00000 0.00000 -0.42499 0.00000 0.00000 0.00000 -0.42499 0.00000 0.00000 -0.42499 0.00000 0.00000 0.00000 0.84998 0.00000 0.00000 0.84998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.92792 *10**21 V / m**2 V20 TOT/SRF= -1.66963 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96396 0.00000 0.00000 0.96396 0.00000 0.00000 0.00000 0.96396 0.00000 0.00000 0.96396 0.00000 0.00000 0.00000 -1.92792 0.00000 0.00000 -1.92792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07935 *10**21 V / m**2 V20 TOT/SRF= 0.93475 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07935 0.00000 0.00000 1.07935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89507E-01 :EFG004: EFG = 3.38817 *10**21 V / m**2 V20 TOT/SRF= 2.93424 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69408 0.00000 0.00000 -1.69408 0.00000 0.00000 0.00000 -1.69408 0.00000 0.00000 -1.69408 0.00000 0.00000 0.00000 3.38817 0.00000 0.00000 3.38817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.447 0.000 0.000 740.447 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.320 0.000 0.000 884.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216102E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216102E-02 :DEN : DENSITY INTEGRALS = -19163.389049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450783 -3.3450783 -3.3409735 -3.3409735 -3.3352326 :EIG00006: -3.3343605 -1.9699190 -1.9696769 -1.9691014 -1.9691014 :EIG00011: -1.9690445 -1.9690445 -1.9689325 -1.9689126 -1.9680644 :EIG00016: -1.9680189 -1.7317937 -1.7151216 -0.7946941 -0.6966263 :EIG00021: -0.5456078 -0.5456078 -0.5190829 -0.5105442 -0.5105442 :EIG00026: -0.4260136 -0.2543176 -0.1731204 0.2467248 0.2830249 :EIG00031: 0.2857031 0.3035564 0.3035564 0.3386469 0.3386469 :EIG00036: 0.3439097 0.3945463 0.4135510 0.4135510 0.4139968 :EIG00041: 0.4139968 0.4919924 0.5300558 0.5305995 0.5574274 :EIG00046: 0.5574274 0.5724382 0.6798190 0.7547758 0.7547758 :EIG00051: 0.7580861 0.7831145 0.8341624 0.8354978 0.8365044 :EIG00056: 0.8476752 0.8476752 0.8567150 0.8567150 0.8584974 :EIG00061: 0.8619685 0.8664649 0.8664649 0.8738108 0.8823254 :EIG00066: 0.8823254 0.8997518 0.9360144 0.9628754 0.9929395 :EIG00071: 1.0102302 1.0599826 1.0797203 1.0869638 1.0869638 :EIG00076: 1.1075562 1.1075562 1.1827932 1.2506617 1.2506617 :EIG00081: 1.2673797 1.3575484 1.4378064 1.4616497 1.4616497 :EIG00086: 1.5270517 1.5308621 1.5705411 1.5767572 1.5767572 :EIG00091: 1.6784559 1.6784559 1.6930771 1.7609192 1.8689567 :EIG00096: 1.9086351 1.9086351 1.9480511 1.9673874 1.9673874 :EIG00101: 1.9685435 1.9909451 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370297 0.421613 2.00000000 :BAN00039: 39 0.378829 0.441325 2.00000000 :BAN00040: 40 0.401061 0.443142 2.00000000 :BAN00041: 41 0.413570 0.460318 2.00000000 :BAN00042: 42 0.442393 0.496431 2.00000000 :BAN00043: 43 0.452418 0.530058 2.00000000 :BAN00044: 44 0.460549 0.547921 1.98173439 :BAN00045: 45 0.496420 0.558922 1.93243686 :BAN00046: 46 0.498370 0.558922 1.90565000 :BAN00047: 47 0.516176 0.658502 0.09583093 :BAN00048: 48 0.519713 0.681894 0.08434781 :BAN00049: 49 0.595455 0.754776 0.00000000 :BAN00050: 50 0.595912 0.754776 0.00000000 :BAN00051: 51 0.744229 0.835018 0.00000000 :BAN00052: 52 0.783114 0.836231 0.00000000 :BAN00053: 53 0.821901 0.841626 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047913 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3114 1.2906 1.1579 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3960 6.1281 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.910992 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.897804 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209195 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499006 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374922 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841506152 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7283221615 = 26.2100375834 sum_i Sigma_oo(i)*n(i)/2= 82.1079816621 *n/2= 82.1367155353 :EORB -0.648021930306 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241764040 Ry :2S 001: 2S -59.165225004 Ry :2PP001: 2P* -50.867528500 Ry :2P 001: 2P -49.950097748 Ry :3S 001: 3S -5.833938929 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.000 0.000 0.000 -585.000 :1S 002: 1S -860.074063728 Ry :2S 002: 2S -108.206288864 Ry :2PP002: 2P* -96.562868227 Ry :2P 002: 2P -93.875580651 Ry :3S 002: 3S -12.963113820 Ry :3PP002: 3P* -9.052070522 Ry :3P 002: 3P -8.683018839 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545738894 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.899 0.000 0.000 -762.899 :1S 004: 1S -2844.676077509 Ry :2S 004: 2S -451.660244843 Ry :2PP004: 2P* -425.874553350 Ry :2P 004: 2P -395.509200382 Ry :3S 004: 3S -95.665039775 Ry :3PP004: 3P* -84.799083212 Ry :3P 004: 3P -78.880594402 Ry :3DD004: 3D* -59.858765252 Ry :3D 004: 3D -58.592605478 Ry :4S 004: 4S -18.370895974 Ry :4PP004: 4P* -14.374085775 Ry :4P 004: 4P -13.116322120 Ry :4DD004: 4D* -6.567901977 Ry :4D 004: 4D -6.349786530 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842455 0.000000 14883.131350 14888.973805 :RTO002: 2 39.261483 0.000000 34991.572786 35030.834269 :RTO003: 3 15.200802 0.000000 304.050013 319.250815 :RTO004: 4 321.195848 0.000000 350518.815101 350840.010949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470684 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233781 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000353 for atom 1 spin 1) 0.0000187 :BIG check (qbig,qrms,qtot) 0.118D-04 0.155D-04 0.187D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10876 DISTAN 0.705D-04 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.165D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.203D+01 :INFO : Block 5 0.193D+01 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.1388 Expected 0.0657 Next 0.9850 All 0.0539 :INFO : Bounds 0.220D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 0.139 PRED 0.066 NEXT 0.985 :INFO : DMIXM and Projections 0.102D+00 0.985D+00 :DIRP : |BROYD|= 0.382D-04 |PRATT|= 0.355D-04 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.652D-04 |PRATT|= 0.628D-04 ANGLE= 18.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233957 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.447 0.000 0.000 155.447 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.421 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.447 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.421000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85033 *10**21 V / m**2 V20 TOT/SRF= 0.73640 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42516 0.00000 0.00000 -0.42516 0.00000 0.00000 0.00000 -0.42516 0.00000 0.00000 -0.42516 0.00000 0.00000 0.00000 0.85033 0.00000 0.00000 0.85033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92829 *10**21 V / m**2 V20 TOT/SRF= -1.66995 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96415 0.00000 0.00000 0.96415 0.00000 0.00000 0.00000 0.96415 0.00000 0.00000 0.96415 0.00000 0.00000 0.00000 -1.92829 0.00000 0.00000 -1.92829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07937 *10**21 V / m**2 V20 TOT/SRF= 0.93476 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07937 0.00000 0.00000 1.07937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89507E-01 :EFG004: EFG = 3.38796 *10**21 V / m**2 V20 TOT/SRF= 2.93406 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69398 0.00000 0.00000 -1.69398 0.00000 0.00000 0.00000 -1.69398 0.00000 0.00000 -1.69398 0.00000 0.00000 0.00000 3.38796 0.00000 0.00000 3.38796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.470 0.000 0.000 740.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.354 0.000 0.000 884.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653679E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653679E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216110E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216110E-02 :DEN : DENSITY INTEGRALS = -19163.388905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450777 -3.3450777 -3.3409730 -3.3409730 -3.3352330 :EIG00006: -3.3343609 -1.9699213 -1.9696792 -1.9691036 -1.9691036 :EIG00011: -1.9690467 -1.9690467 -1.9689348 -1.9689149 -1.9680666 :EIG00016: -1.9680211 -1.7317936 -1.7151215 -0.7946934 -0.6966252 :EIG00021: -0.5456075 -0.5456075 -0.5190830 -0.5105439 -0.5105439 :EIG00026: -0.4260134 -0.2543181 -0.1731210 0.2467253 0.2830248 :EIG00031: 0.2857040 0.3035571 0.3035571 0.3386468 0.3386468 :EIG00036: 0.3439101 0.3945469 0.4135518 0.4135518 0.4139966 :EIG00041: 0.4139966 0.4919923 0.5300564 0.5305994 0.5574274 :EIG00046: 0.5574274 0.5724390 0.6798191 0.7547756 0.7547756 :EIG00051: 0.7580861 0.7831146 0.8341627 0.8354978 0.8365041 :EIG00056: 0.8476755 0.8476755 0.8567152 0.8567152 0.8584976 :EIG00061: 0.8619686 0.8664651 0.8664651 0.8738110 0.8823257 :EIG00066: 0.8823257 0.8997521 0.9360146 0.9628755 0.9929396 :EIG00071: 1.0102304 1.0599827 1.0797204 1.0869638 1.0869638 :EIG00076: 1.1075562 1.1075562 1.1827933 1.2506617 1.2506617 :EIG00081: 1.2673800 1.3575482 1.4378061 1.4616497 1.4616497 :EIG00086: 1.5270516 1.5308623 1.5705408 1.5767572 1.5767572 :EIG00091: 1.6784562 1.6784562 1.6930769 1.7609191 1.8689568 :EIG00096: 1.9086350 1.9086350 1.9480509 1.9673874 1.9673874 :EIG00101: 1.9685434 1.9909453 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370297 0.421614 2.00000000 :BAN00039: 39 0.378829 0.441325 2.00000000 :BAN00040: 40 0.401062 0.443142 2.00000000 :BAN00041: 41 0.413571 0.460319 2.00000000 :BAN00042: 42 0.442394 0.496430 2.00000000 :BAN00043: 43 0.452418 0.530059 2.00000000 :BAN00044: 44 0.460549 0.547921 1.98173473 :BAN00045: 45 0.496421 0.558922 1.93243676 :BAN00046: 46 0.498371 0.558922 1.90565051 :BAN00047: 47 0.516176 0.658502 0.09583063 :BAN00048: 48 0.519713 0.681894 0.08434737 :BAN00049: 49 0.595456 0.754776 0.00000000 :BAN00050: 50 0.595912 0.754776 0.00000000 :BAN00051: 51 0.744229 0.835018 0.00000000 :BAN00052: 52 0.783115 0.836232 0.00000000 :BAN00053: 53 0.821901 0.841626 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2015 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1296 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.894237 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905061 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208071 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498874 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368007 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842459459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241768536 Ry :2S 001: 2S -59.165227300 Ry :2PP001: 2P* -50.867531107 Ry :2P 001: 2P -49.950100327 Ry :3S 001: 3S -5.833938723 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.016 0.000 0.000 -585.016 :1S 002: 1S -860.074068404 Ry :2S 002: 2S -108.206292825 Ry :2PP002: 2P* -96.562872320 Ry :2P 002: 2P -93.875584726 Ry :3S 002: 3S -12.963116156 Ry :3PP002: 3P* -9.052072849 Ry :3P 002: 3P -8.683021138 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736547 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.934 0.000 0.000 -762.934 :1S 004: 1S -2844.676076624 Ry :2S 004: 2S -451.660244045 Ry :2PP004: 2P* -425.874552534 Ry :2P 004: 2P -395.509199572 Ry :3S 004: 3S -95.665039135 Ry :3PP004: 3P* -84.799082564 Ry :3P 004: 3P -78.880593763 Ry :3DD004: 3D* -59.858764591 Ry :3D 004: 3D -58.592604819 Ry :4S 004: 4S -18.370895567 Ry :4PP004: 4P* -14.374085377 Ry :4P 004: 4P -13.116321736 Ry :4DD004: 4D* -6.567901618 Ry :4D 004: 4D -6.349786175 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842102 0.000000 14883.131491 14888.973593 :RTO002: 2 39.260696 0.000000 34991.572912 35030.833608 :RTO003: 3 15.200771 0.000000 304.050011 319.250783 :RTO004: 4 321.195215 0.000000 350518.815141 350840.010356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231260 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212906 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233957 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002476 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000459 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000986 :DIS : CHARGE DISTANCE ( 0.0009602 for atom 1 spin 1) 0.0003381 :BIG check (qbig,qrms,qtot) 0.320D-03 0.353D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10877 DISTAN 0.473D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.446D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.194D+01 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 19.6699 Expected 0.9850 Next 0.0388 All 22.5996 :INFO : Bounds 0.508D-01 0.200D+00 0.258D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.550 RED 19.670 PRED 0.985 NEXT 0.039 :INFO : DMIXM and Projections 0.508D-01 0.388D-01 :DIRP : |BROYD|= 0.267D-04 |PRATT|= 0.119D-03 ANGLE= 133.2 DEGREES :DIRB : |BROYD|= 0.520D-04 |PRATT|= 0.710D-03 ANGLE= 113.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.454 0.000 0.000 155.454 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.454 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84998 *10**21 V / m**2 V20 TOT/SRF= 0.73610 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42499 0.00000 0.00000 -0.42499 0.00000 0.00000 0.00000 -0.42499 0.00000 0.00000 -0.42499 0.00000 0.00000 0.00000 0.84998 0.00000 0.00000 0.84998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.92815 *10**21 V / m**2 V20 TOT/SRF= -1.66982 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96407 0.00000 0.00000 0.96407 0.00000 0.00000 0.00000 0.96407 0.00000 0.00000 0.96407 0.00000 0.00000 0.00000 -1.92815 0.00000 0.00000 -1.92815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07937 *10**21 V / m**2 V20 TOT/SRF= 0.93476 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 -0.53968 0.00000 0.00000 -0.53968 0.00000 0.00000 0.00000 1.07937 0.00000 0.00000 1.07937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89508E-01 :EFG004: EFG = 3.38818 *10**21 V / m**2 V20 TOT/SRF= 2.93425 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69409 0.00000 0.00000 -1.69409 0.00000 0.00000 0.00000 -1.69409 0.00000 0.00000 -1.69409 0.00000 0.00000 0.00000 3.38818 0.00000 0.00000 3.38818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.468 0.000 0.000 740.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.334 0.000 0.000 884.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653673E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216104E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216104E-02 :DEN : DENSITY INTEGRALS = -19163.388956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450807 -3.3450807 -3.3409760 -3.3409760 -3.3352348 :EIG00006: -3.3343627 -1.9699200 -1.9696779 -1.9691024 -1.9691024 :EIG00011: -1.9690455 -1.9690455 -1.9689335 -1.9689136 -1.9680653 :EIG00016: -1.9680199 -1.7317930 -1.7151210 -0.7946931 -0.6966251 :EIG00021: -0.5456070 -0.5456070 -0.5190825 -0.5105434 -0.5105434 :EIG00026: -0.4260130 -0.2543183 -0.1731210 0.2467252 0.2830241 :EIG00031: 0.2857042 0.3035574 0.3035574 0.3386458 0.3386458 :EIG00036: 0.3439089 0.3945442 0.4135518 0.4135518 0.4139957 :EIG00041: 0.4139957 0.4919908 0.5300535 0.5305983 0.5574258 :EIG00046: 0.5574258 0.5724359 0.6798190 0.7547749 0.7547749 :EIG00051: 0.7580862 0.7831150 0.8341632 0.8354966 0.8365042 :EIG00056: 0.8476760 0.8476760 0.8567156 0.8567156 0.8584981 :EIG00061: 0.8619690 0.8664656 0.8664656 0.8738115 0.8823262 :EIG00066: 0.8823262 0.8997526 0.9360148 0.9628759 0.9929398 :EIG00071: 1.0102309 1.0599823 1.0797206 1.0869637 1.0869637 :EIG00076: 1.1075565 1.1075565 1.1827934 1.2506618 1.2506618 :EIG00081: 1.2673800 1.3575481 1.4378060 1.4616497 1.4616497 :EIG00086: 1.5270509 1.5308625 1.5705406 1.5767568 1.5767568 :EIG00091: 1.6784563 1.6784563 1.6930763 1.7609191 1.8689567 :EIG00096: 1.9086349 1.9086349 1.9480513 1.9673874 1.9673874 :EIG00101: 1.9685436 1.9909452 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370296 0.421614 2.00000000 :BAN00039: 39 0.378827 0.441323 2.00000000 :BAN00040: 40 0.401062 0.443141 2.00000000 :BAN00041: 41 0.413571 0.460316 2.00000000 :BAN00042: 42 0.442392 0.496429 2.00000000 :BAN00043: 43 0.452417 0.530056 2.00000000 :BAN00044: 44 0.460549 0.547920 1.98173387 :BAN00045: 45 0.496418 0.558921 1.93243825 :BAN00046: 46 0.498368 0.558921 1.90564971 :BAN00047: 47 0.516175 0.658501 0.09583093 :BAN00048: 48 0.519711 0.681894 0.08434725 :BAN00049: 49 0.595453 0.754775 0.00000000 :BAN00050: 50 0.595910 0.754775 0.00000000 :BAN00051: 51 0.744228 0.835019 0.00000000 :BAN00052: 52 0.783115 0.836232 0.00000000 :BAN00053: 53 0.821902 0.841627 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2015 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1296 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.894540 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.904974 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208072 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498871 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368023 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842489895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241767756 Ry :2S 001: 2S -59.165228208 Ry :2PP001: 2P* -50.867531782 Ry :2P 001: 2P -49.950101022 Ry :3S 001: 3S -5.833941314 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.012 0.000 0.000 -585.012 :1S 002: 1S -860.074065752 Ry :2S 002: 2S -108.206290601 Ry :2PP002: 2P* -96.562870018 Ry :2P 002: 2P -93.875582435 Ry :3S 002: 3S -12.963114842 Ry :3PP002: 3P* -9.052071540 Ry :3P 002: 3P -8.683019845 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545737094 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.913 0.000 0.000 -762.913 :1S 004: 1S -2844.676076470 Ry :2S 004: 2S -451.660243839 Ry :2PP004: 2P* -425.874552339 Ry :2P 004: 2P -395.509199374 Ry :3S 004: 3S -95.665038835 Ry :3PP004: 3P* -84.799082269 Ry :3P 004: 3P -78.880593463 Ry :3DD004: 3D* -59.858764304 Ry :3D 004: 3D -58.592604530 Ry :4S 004: 4S -18.370895144 Ry :4PP004: 4P* -14.374084950 Ry :4P 004: 4P -13.116321302 Ry :4DD004: 4D* -6.567901174 Ry :4D 004: 4D -6.349785729 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842114 0.000000 14883.131403 14888.973517 :RTO002: 2 39.260680 0.000000 34991.572837 35030.833517 :RTO003: 3 15.200773 0.000000 304.050012 319.250786 :RTO004: 4 321.195200 0.000000 350518.815108 350840.010308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482667 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212909 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009775 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002548 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000451 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0009775 for atom 1 spin 1) 0.0003445 :BIG check (qbig,qrms,qtot) 0.326D-03 0.359D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10876 DISTAN 0.478D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.450D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.209D+01 :INFO : Block 5 0.195D+01 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 1.0101 Expected 0.0388 Next 0.0186 All 1.0091 :INFO : Bounds 0.503D-01 0.200D+00 0.539D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.540 RED 1.010 PRED 0.039 NEXT 0.019 :INFO : DMIXM and Projections 0.503D-01 0.186D-01 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.119D-03 ANGLE= 44.5 DEGREES :DIRB : |BROYD|= 0.456D-03 |PRATT|= 0.709D-03 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470572 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233881 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.456 0.000 0.000 155.456 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.421 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.456 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.421000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85061 *10**21 V / m**2 V20 TOT/SRF= 0.73665 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42530 0.00000 0.00000 -0.42530 0.00000 0.00000 0.00000 -0.42530 0.00000 0.00000 -0.42530 0.00000 0.00000 0.00000 0.85061 0.00000 0.00000 0.85061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93067 *10**21 V / m**2 V20 TOT/SRF= -1.67201 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96534 0.00000 0.00000 0.96534 0.00000 0.00000 0.00000 0.96534 0.00000 0.00000 0.96534 0.00000 0.00000 0.00000 -1.93067 0.00000 0.00000 -1.93067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07947 *10**21 V / m**2 V20 TOT/SRF= 0.93485 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07947 0.00000 0.00000 1.07947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89507E-01 :EFG004: EFG = 3.38738 *10**21 V / m**2 V20 TOT/SRF= 2.93356 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69369 0.00000 0.00000 -1.69369 0.00000 0.00000 0.00000 -1.69369 0.00000 0.00000 -1.69369 0.00000 0.00000 0.00000 3.38738 0.00000 0.00000 3.38738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.590 0.000 0.000 740.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.550 0.000 0.000 884.550 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653726E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653726E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216142E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216142E-02 :DEN : DENSITY INTEGRALS = -19163.388480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450767 -3.3450767 -3.3409719 -3.3409719 -3.3352301 :EIG00006: -3.3343580 -1.9699297 -1.9696875 -1.9691116 -1.9691116 :EIG00011: -1.9690548 -1.9690548 -1.9689432 -1.9689233 -1.9680745 :EIG00016: -1.9680291 -1.7317929 -1.7151208 -0.7946906 -0.6966211 :EIG00021: -0.5456063 -0.5456063 -0.5190833 -0.5105427 -0.5105427 :EIG00026: -0.4260127 -0.2543204 -0.1731231 0.2467271 0.2830245 :EIG00031: 0.2857075 0.3035599 0.3035599 0.3386471 0.3386471 :EIG00036: 0.3439102 0.3945474 0.4135551 0.4135551 0.4139960 :EIG00041: 0.4139960 0.4919942 0.5300565 0.5306010 0.5574281 :EIG00046: 0.5574281 0.5724402 0.6798195 0.7547761 0.7547761 :EIG00051: 0.7580868 0.7831154 0.8341637 0.8354966 0.8365032 :EIG00056: 0.8476769 0.8476769 0.8567160 0.8567160 0.8584989 :EIG00061: 0.8619691 0.8664660 0.8664660 0.8738119 0.8823271 :EIG00066: 0.8823271 0.8997535 0.9360155 0.9628760 0.9929406 :EIG00071: 1.0102317 1.0599831 1.0797212 1.0869638 1.0869638 :EIG00076: 1.1075562 1.1075562 1.1827944 1.2506620 1.2506620 :EIG00081: 1.2673815 1.3575467 1.4378051 1.4616498 1.4616498 :EIG00086: 1.5270510 1.5308640 1.5705397 1.5767569 1.5767569 :EIG00091: 1.6784577 1.6784577 1.6930752 1.7609190 1.8689574 :EIG00096: 1.9086349 1.9086349 1.9480506 1.9673876 1.9673876 :EIG00101: 1.9685427 1.9909458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370297 0.421618 2.00000000 :BAN00039: 39 0.378828 0.441326 2.00000000 :BAN00040: 40 0.401065 0.443143 2.00000000 :BAN00041: 41 0.413574 0.460320 2.00000000 :BAN00042: 42 0.442394 0.496432 2.00000000 :BAN00043: 43 0.452418 0.530059 2.00000000 :BAN00044: 44 0.460549 0.547923 1.98173306 :BAN00045: 45 0.496421 0.558923 1.93243584 :BAN00046: 46 0.498372 0.558923 1.90564760 :BAN00047: 47 0.516176 0.658503 0.09583271 :BAN00048: 48 0.519714 0.681895 0.08435078 :BAN00049: 49 0.595457 0.754776 0.00000000 :BAN00050: 50 0.595914 0.754776 0.00000000 :BAN00051: 51 0.744229 0.835020 0.00000000 :BAN00052: 52 0.783115 0.836233 0.00000000 :BAN00053: 53 0.821902 0.841628 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.894849 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905197 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208065 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498878 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368146 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842539844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241781629 Ry :2S 001: 2S -59.165232325 Ry :2PP001: 2P* -50.867537247 Ry :2P 001: 2P -49.950106364 Ry :3S 001: 3S -5.833936994 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.101 0.000 0.000 -585.101 :1S 002: 1S -860.074086695 Ry :2S 002: 2S -108.206308176 Ry :2PP002: 2P* -96.562888215 Ry :2P 002: 2P -93.875600549 Ry :3S 002: 3S -12.963124707 Ry :3PP002: 3P* -9.052081360 Ry :3P 002: 3P -8.683029535 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545727712 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.130 0.000 0.000 -763.130 :1S 004: 1S -2844.676072953 Ry :2S 004: 2S -451.660240752 Ry :2PP004: 2P* -425.874549163 Ry :2P 004: 2P -395.509196229 Ry :3S 004: 3S -95.665036486 Ry :3PP004: 3P* -84.799079883 Ry :3P 004: 3P -78.880591118 Ry :3DD004: 3D* -59.858761854 Ry :3D 004: 3D -58.592602095 Ry :4S 004: 4S -18.370893871 Ry :4PP004: 4P* -14.374083719 Ry :4P 004: 4P -13.116320132 Ry :4DD004: 4D* -6.567900119 Ry :4D 004: 4D -6.349784694 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842102 0.000000 14883.132030 14888.974132 :RTO002: 2 39.260784 0.000000 34991.573475 35030.834258 :RTO003: 3 15.200753 0.000000 304.050004 319.250757 :RTO004: 4 321.195231 0.000000 350518.815402 350840.010633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212810 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470572 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233881 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213531 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000578 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000935 :DIS : CHARGE DISTANCE ( 0.0009388 for atom 1 spin 1) 0.0003310 :BIG check (qbig,qrms,qtot) 0.313D-03 0.344D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.444D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.434D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.533D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.210D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.9459 Expected 0.0186 Next 0.0170 All 0.9620 :INFO : Bounds 0.523D-01 0.200D+00 0.588D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 4.536 RED 0.946 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.523D-01 0.170D-01 :DIRP : |BROYD|= 0.578D-04 |PRATT|= 0.115D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.709D-03 ANGLE= 45.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964964 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.489 0.000 0.000 155.489 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.489 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.489000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85055 *10**21 V / m**2 V20 TOT/SRF= 0.73660 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42527 0.00000 0.00000 -0.42527 0.00000 0.00000 0.00000 -0.42527 0.00000 0.00000 -0.42527 0.00000 0.00000 0.00000 0.85055 0.00000 0.00000 0.85055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93141 *10**21 V / m**2 V20 TOT/SRF= -1.67265 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96571 0.00000 0.00000 0.96571 0.00000 0.00000 0.00000 0.96571 0.00000 0.00000 0.96571 0.00000 0.00000 0.00000 -1.93141 0.00000 0.00000 -1.93141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07950 *10**21 V / m**2 V20 TOT/SRF= 0.93487 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07950 0.00000 0.00000 1.07950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89507E-01 :EFG004: EFG = 3.38728 *10**21 V / m**2 V20 TOT/SRF= 2.93347 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 3.38728 0.00000 0.00000 3.38728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.595 0.000 0.000 740.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.622 0.000 0.000 884.622 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587239E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653736E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653736E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.388472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28840 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450749 -3.3450749 -3.3409702 -3.3409702 -3.3352273 :EIG00006: -3.3343552 -1.9699300 -1.9696878 -1.9691119 -1.9691119 :EIG00011: -1.9690550 -1.9690550 -1.9689435 -1.9689237 -1.9680747 :EIG00016: -1.9680293 -1.7317934 -1.7151214 -0.7946915 -0.6966222 :EIG00021: -0.5456068 -0.5456068 -0.5190840 -0.5105432 -0.5105432 :EIG00026: -0.4260135 -0.2543200 -0.1731227 0.2467268 0.2830252 :EIG00031: 0.2857067 0.3035590 0.3035590 0.3386482 0.3386482 :EIG00036: 0.3439106 0.3945489 0.4135544 0.4135544 0.4139970 :EIG00041: 0.4139970 0.4919963 0.5300579 0.5306027 0.5574296 :EIG00046: 0.5574296 0.5724419 0.6798196 0.7547771 0.7547771 :EIG00051: 0.7580870 0.7831153 0.8341631 0.8354971 0.8365032 :EIG00056: 0.8476766 0.8476766 0.8567156 0.8567156 0.8584986 :EIG00061: 0.8619688 0.8664655 0.8664655 0.8738114 0.8823268 :EIG00066: 0.8823268 0.8997533 0.9360154 0.9628756 0.9929406 :EIG00071: 1.0102314 1.0599834 1.0797210 1.0869637 1.0869637 :EIG00076: 1.1075558 1.1075558 1.1827945 1.2506619 1.2506619 :EIG00081: 1.2673815 1.3575465 1.4378053 1.4616498 1.4616498 :EIG00086: 1.5270517 1.5308643 1.5705402 1.5767572 1.5767572 :EIG00091: 1.6784576 1.6784576 1.6930755 1.7609192 1.8689577 :EIG00096: 1.9086351 1.9086351 1.9480504 1.9673877 1.9673877 :EIG00101: 1.9685424 1.9909456 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421617 2.00000000 :BAN00039: 39 0.378829 0.441328 2.00000000 :BAN00040: 40 0.401065 0.443144 2.00000000 :BAN00041: 41 0.413573 0.460321 2.00000000 :BAN00042: 42 0.442396 0.496435 2.00000000 :BAN00043: 43 0.452418 0.530060 2.00000000 :BAN00044: 44 0.460549 0.547924 1.98173265 :BAN00045: 45 0.496423 0.558925 1.93243449 :BAN00046: 46 0.498373 0.558925 1.90564642 :BAN00047: 47 0.516177 0.658504 0.09583369 :BAN00048: 48 0.519715 0.681895 0.08435275 :BAN00049: 49 0.595459 0.754777 0.00000000 :BAN00050: 50 0.595915 0.754777 0.00000000 :BAN00051: 51 0.744230 0.835019 0.00000000 :BAN00052: 52 0.783115 0.836232 0.00000000 :BAN00053: 53 0.821902 0.841627 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.895239 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905272 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421283 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208052 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498879 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368173 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842510435 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241782214 Ry :2S 001: 2S -59.165231217 Ry :2PP001: 2P* -50.867536370 Ry :2P 001: 2P -49.950105466 Ry :3S 001: 3S -5.833934816 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.108 0.000 0.000 -585.108 :1S 002: 1S -860.074088346 Ry :2S 002: 2S -108.206309388 Ry :2PP002: 2P* -96.562889508 Ry :2P 002: 2P -93.875601831 Ry :3S 002: 3S -12.963124998 Ry :3PP002: 3P* -9.052081650 Ry :3P 002: 3P -8.683029812 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545728966 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.199 0.000 0.000 -763.199 :1S 004: 1S -2844.676072938 Ry :2S 004: 2S -451.660240803 Ry :2PP004: 2P* -425.874549201 Ry :2P 004: 2P -395.509196271 Ry :3S 004: 3S -95.665036642 Ry :3PP004: 3P* -84.799080033 Ry :3P 004: 3P -78.880591275 Ry :3DD004: 3D* -59.858761995 Ry :3D 004: 3D -58.592602238 Ry :4S 004: 4S -18.370894204 Ry :4PP004: 4P* -14.374084060 Ry :4P 004: 4P -13.116320484 Ry :4DD004: 4D* -6.567900492 Ry :4D 004: 4D -6.349785070 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842097 0.000000 14883.132155 14888.974253 :RTO002: 2 39.260785 0.000000 34991.573592 35030.834377 :RTO003: 3 15.200755 0.000000 304.050004 319.250759 :RTO004: 4 321.195232 0.000000 350518.815487 350840.010719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212833 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964964 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002301 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000557 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000920 :DIS : CHARGE DISTANCE ( 0.0009258 for atom 1 spin 1) 0.0003259 :BIG check (qbig,qrms,qtot) 0.309D-03 0.339D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.435D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.427D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.211D+01 :INFO : Block 5 0.198D+01 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.9831 Expected 0.0170 Next 0.0168 All 0.9856 :INFO : Bounds 0.531D-01 0.200D+00 0.597D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.533 RED 0.983 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.531D-01 0.168D-01 :DIRP : |BROYD|= 0.306D-04 |PRATT|= 0.114D-03 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.951D-04 |PRATT|= 0.709D-03 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.487 0.000 0.000 155.487 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.423 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.487 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.487000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.423000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85042 *10**21 V / m**2 V20 TOT/SRF= 0.73649 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 0.85042 0.00000 0.00000 0.85042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93182 *10**21 V / m**2 V20 TOT/SRF= -1.67300 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96591 0.00000 0.00000 0.96591 0.00000 0.00000 0.00000 0.96591 0.00000 0.00000 0.96591 0.00000 0.00000 0.00000 -1.93182 0.00000 0.00000 -1.93182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07951 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89506E-01 :EFG004: EFG = 3.38727 *10**21 V / m**2 V20 TOT/SRF= 2.93347 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 3.38727 0.00000 0.00000 3.38727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.581 0.000 0.000 740.581 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.662 0.000 0.000 884.662 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587167E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653739E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653739E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :DEN : DENSITY INTEGRALS = -19163.388526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28840 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450735 -3.3450735 -3.3409687 -3.3409687 -3.3352250 :EIG00006: -3.3343529 -1.9699291 -1.9696869 -1.9691109 -1.9691109 :EIG00011: -1.9690540 -1.9690540 -1.9689426 -1.9689227 -1.9680737 :EIG00016: -1.9680283 -1.7317941 -1.7151220 -0.7946927 -0.6966236 :EIG00021: -0.5456075 -0.5456075 -0.5190846 -0.5105438 -0.5105438 :EIG00026: -0.4260142 -0.2543194 -0.1731221 0.2467262 0.2830260 :EIG00031: 0.2857054 0.3035578 0.3035578 0.3386492 0.3386492 :EIG00036: 0.3439108 0.3945501 0.4135534 0.4135534 0.4139980 :EIG00041: 0.4139980 0.4919980 0.5300590 0.5306041 0.5574310 :EIG00046: 0.5574310 0.5724433 0.6798197 0.7547781 0.7547781 :EIG00051: 0.7580871 0.7831150 0.8341624 0.8354977 0.8365033 :EIG00056: 0.8476760 0.8476760 0.8567151 0.8567151 0.8584981 :EIG00061: 0.8619685 0.8664650 0.8664650 0.8738108 0.8823262 :EIG00066: 0.8823262 0.8997528 0.9360151 0.9628751 0.9929404 :EIG00071: 1.0102308 1.0599837 1.0797207 1.0869637 1.0869637 :EIG00076: 1.1075555 1.1075555 1.1827944 1.2506618 1.2506618 :EIG00081: 1.2673814 1.3575464 1.4378056 1.4616499 1.4616499 :EIG00086: 1.5270525 1.5308643 1.5705408 1.5767575 1.5767575 :EIG00091: 1.6784574 1.6784574 1.6930760 1.7609193 1.8689579 :EIG00096: 1.9086354 1.9086354 1.9480502 1.9673877 1.9673877 :EIG00101: 1.9685422 1.9909454 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421616 2.00000000 :BAN00039: 39 0.378831 0.441329 2.00000000 :BAN00040: 40 0.401063 0.443146 2.00000000 :BAN00041: 41 0.413572 0.460323 2.00000000 :BAN00042: 42 0.442397 0.496436 2.00000000 :BAN00043: 43 0.452419 0.530062 2.00000000 :BAN00044: 44 0.460550 0.547925 1.98173242 :BAN00045: 45 0.496424 0.558926 1.93243334 :BAN00046: 46 0.498375 0.558926 1.90564556 :BAN00047: 47 0.516178 0.658504 0.09583442 :BAN00048: 48 0.519717 0.681895 0.08435425 :BAN00049: 49 0.595460 0.754778 0.00000000 :BAN00050: 50 0.595917 0.754778 0.00000000 :BAN00051: 51 0.744231 0.835019 0.00000000 :BAN00052: 52 0.783115 0.836232 0.00000000 :BAN00053: 53 0.821902 0.841627 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.895566 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905320 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208041 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498880 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368181 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842470526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241780932 Ry :2S 001: 2S -59.165229490 Ry :2PP001: 2P* -50.867534703 Ry :2P 001: 2P -49.950103793 Ry :3S 001: 3S -5.833933061 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.103 0.000 0.000 -585.103 :1S 002: 1S -860.074087239 Ry :2S 002: 2S -108.206308295 Ry :2PP002: 2P* -96.562888410 Ry :2P 002: 2P -93.875600734 Ry :3S 002: 3S -12.963124025 Ry :3PP002: 3P* -9.052080682 Ry :3P 002: 3P -8.683028847 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731187 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.235 0.000 0.000 -763.235 :1S 004: 1S -2844.676073469 Ry :2S 004: 2S -451.660241343 Ry :2PP004: 2P* -425.874549740 Ry :2P 004: 2P -395.509196810 Ry :3S 004: 3S -95.665037185 Ry :3PP004: 3P* -84.799080575 Ry :3P 004: 3P -78.880591817 Ry :3DD004: 3D* -59.858762537 Ry :3D 004: 3D -58.592602780 Ry :4S 004: 4S -18.370894770 Ry :4PP004: 4P* -14.374084627 Ry :4P 004: 4P -13.116321053 Ry :4DD004: 4D* -6.567901066 Ry :4D 004: 4D -6.349785645 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842094 0.000000 14883.132197 14888.974291 :RTO002: 2 39.260774 0.000000 34991.573627 35030.834401 :RTO003: 3 15.200758 0.000000 304.050005 319.250763 :RTO004: 4 321.195232 0.000000 350518.815531 350840.010763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000912 :DIS : CHARGE DISTANCE ( 0.0009170 for atom 1 spin 1) 0.0003223 :BIG check (qbig,qrms,qtot) 0.306D-03 0.336D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.431D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.423D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.213D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.9896 Expected 0.0168 Next 0.0170 All 0.9899 :INFO : Bounds 0.536D-01 0.200D+00 0.589D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.531 RED 0.990 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.536D-01 0.170D-01 :DIRP : |BROYD|= 0.155D-05 |PRATT|= 0.114D-03 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.828D-05 |PRATT|= 0.709D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.478 0.000 0.000 155.478 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.427 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.478 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.427000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85042 *10**21 V / m**2 V20 TOT/SRF= 0.73649 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 0.85042 0.00000 0.00000 0.85042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93183 *10**21 V / m**2 V20 TOT/SRF= -1.67302 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96592 0.00000 0.00000 0.96592 0.00000 0.00000 0.00000 0.96592 0.00000 0.00000 0.96592 0.00000 0.00000 0.00000 -1.93183 0.00000 0.00000 -1.93183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07951 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89506E-01 :EFG004: EFG = 3.38728 *10**21 V / m**2 V20 TOT/SRF= 2.93347 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 3.38728 0.00000 0.00000 3.38728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.578 0.000 0.000 740.578 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.660 0.000 0.000 884.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653738E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :DEN : DENSITY INTEGRALS = -19163.388533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28840 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450733 -3.3450733 -3.3409686 -3.3409686 -3.3352248 :EIG00006: -3.3343527 -1.9699290 -1.9696868 -1.9691108 -1.9691108 :EIG00011: -1.9690539 -1.9690539 -1.9689426 -1.9689227 -1.9680736 :EIG00016: -1.9680282 -1.7317941 -1.7151220 -0.7946928 -0.6966237 :EIG00021: -0.5456075 -0.5456075 -0.5190846 -0.5105438 -0.5105438 :EIG00026: -0.4260142 -0.2543194 -0.1731220 0.2467262 0.2830261 :EIG00031: 0.2857054 0.3035578 0.3035578 0.3386493 0.3386493 :EIG00036: 0.3439109 0.3945503 0.4135533 0.4135533 0.4139981 :EIG00041: 0.4139981 0.4919981 0.5300592 0.5306042 0.5574311 :EIG00046: 0.5574311 0.5724435 0.6798197 0.7547781 0.7547781 :EIG00051: 0.7580871 0.7831150 0.8341623 0.8354978 0.8365034 :EIG00056: 0.8476759 0.8476759 0.8567150 0.8567150 0.8584980 :EIG00061: 0.8619685 0.8664649 0.8664649 0.8738107 0.8823261 :EIG00066: 0.8823261 0.8997528 0.9360151 0.9628751 0.9929404 :EIG00071: 1.0102308 1.0599837 1.0797207 1.0869637 1.0869637 :EIG00076: 1.1075555 1.1075555 1.1827943 1.2506618 1.2506618 :EIG00081: 1.2673814 1.3575464 1.4378056 1.4616499 1.4616499 :EIG00086: 1.5270526 1.5308642 1.5705408 1.5767575 1.5767575 :EIG00091: 1.6784573 1.6784573 1.6930761 1.7609193 1.8689579 :EIG00096: 1.9086354 1.9086354 1.9480501 1.9673877 1.9673877 :EIG00101: 1.9685422 1.9909454 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421616 2.00000000 :BAN00039: 39 0.378831 0.441330 2.00000000 :BAN00040: 40 0.401063 0.443146 2.00000000 :BAN00041: 41 0.413572 0.460323 2.00000000 :BAN00042: 42 0.442397 0.496436 2.00000000 :BAN00043: 43 0.452419 0.530062 2.00000000 :BAN00044: 44 0.460550 0.547925 1.98173244 :BAN00045: 45 0.496424 0.558926 1.93243322 :BAN00046: 46 0.498375 0.558926 1.90564553 :BAN00047: 47 0.516178 0.658505 0.09583447 :BAN00048: 48 0.519717 0.681895 0.08435434 :BAN00049: 49 0.595460 0.754778 0.00000000 :BAN00050: 50 0.595917 0.754778 0.00000000 :BAN00051: 51 0.744231 0.835018 0.00000000 :BAN00052: 52 0.783115 0.836231 0.00000000 :BAN00053: 53 0.821902 0.841626 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.895579 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905324 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208041 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498880 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368178 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842465619 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241780741 Ry :2S 001: 2S -59.165229315 Ry :2PP001: 2P* -50.867534525 Ry :2P 001: 2P -49.950103616 Ry :3S 001: 3S -5.833932908 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.101 0.000 0.000 -585.101 :1S 002: 1S -860.074087053 Ry :2S 002: 2S -108.206308136 Ry :2PP002: 2P* -96.562888247 Ry :2P 002: 2P -93.875600571 Ry :3S 002: 3S -12.963123932 Ry :3PP002: 3P* -9.052080589 Ry :3P 002: 3P -8.683028756 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731220 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.233 0.000 0.000 -763.233 :1S 004: 1S -2844.676073559 Ry :2S 004: 2S -451.660241428 Ry :2PP004: 2P* -425.874549826 Ry :2P 004: 2P -395.509196896 Ry :3S 004: 3S -95.665037262 Ry :3PP004: 3P* -84.799080653 Ry :3P 004: 3P -78.880591895 Ry :3DD004: 3D* -59.858762616 Ry :3D 004: 3D -58.592602859 Ry :4S 004: 4S -18.370894836 Ry :4PP004: 4P* -14.374084693 Ry :4P 004: 4P -13.116321118 Ry :4DD004: 4D* -6.567901130 Ry :4D 004: 4D -6.349785709 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842093 0.000000 14883.132197 14888.974290 :RTO002: 2 39.260773 0.000000 34991.573624 35030.834397 :RTO003: 3 15.200758 0.000000 304.050005 319.250763 :RTO004: 4 321.195234 0.000000 350518.815531 350840.010765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000910 :DIS : CHARGE DISTANCE ( 0.0009163 for atom 1 spin 1) 0.0003221 :BIG check (qbig,qrms,qtot) 0.305D-03 0.336D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.430D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.423D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.523D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.215D+01 :INFO : Block 5 0.200D+01 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.9992 Expected 0.0170 Next 0.0171 All 0.9991 :INFO : Bounds 0.536D-01 0.200D+00 0.585D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.528 RED 0.999 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.536D-01 0.171D-01 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.114D-03 ANGLE= 31.3 DEGREES :DIRB : |BROYD|= 0.628D-04 |PRATT|= 0.709D-03 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445600 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.477 0.000 0.000 155.477 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.427 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.477 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.477000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.427000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85042 *10**21 V / m**2 V20 TOT/SRF= 0.73649 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 0.85042 0.00000 0.00000 0.85042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93192 *10**21 V / m**2 V20 TOT/SRF= -1.67309 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96596 0.00000 0.00000 0.96596 0.00000 0.00000 0.00000 0.96596 0.00000 0.00000 0.96596 0.00000 0.00000 0.00000 -1.93192 0.00000 0.00000 -1.93192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07950 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07950 0.00000 0.00000 1.07950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89506E-01 :EFG004: EFG = 3.38729 *10**21 V / m**2 V20 TOT/SRF= 2.93348 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 3.38729 0.00000 0.00000 3.38729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.557 0.000 0.000 740.557 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.642 0.000 0.000 884.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653737E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :DEN : DENSITY INTEGRALS = -19163.388570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450722 -3.3450722 -3.3409675 -3.3409675 -3.3352237 :EIG00006: -3.3343516 -1.9699286 -1.9696865 -1.9691104 -1.9691104 :EIG00011: -1.9690535 -1.9690535 -1.9689422 -1.9689223 -1.9680732 :EIG00016: -1.9680278 -1.7317945 -1.7151224 -0.7946929 -0.6966238 :EIG00021: -0.5456079 -0.5456079 -0.5190849 -0.5105442 -0.5105442 :EIG00026: -0.4260144 -0.2543190 -0.1731218 0.2467262 0.2830264 :EIG00031: 0.2857052 0.3035576 0.3035576 0.3386499 0.3386499 :EIG00036: 0.3439113 0.3945514 0.4135534 0.4135534 0.4139987 :EIG00041: 0.4139987 0.4919990 0.5300601 0.5306048 0.5574319 :EIG00046: 0.5574319 0.5724446 0.6798198 0.7547785 0.7547785 :EIG00051: 0.7580870 0.7831147 0.8341620 0.8354983 0.8365034 :EIG00056: 0.8476755 0.8476755 0.8567147 0.8567147 0.8584976 :EIG00061: 0.8619682 0.8664646 0.8664646 0.8738104 0.8823257 :EIG00066: 0.8823257 0.8997524 0.9360149 0.9628749 0.9929402 :EIG00071: 1.0102304 1.0599839 1.0797206 1.0869638 1.0869638 :EIG00076: 1.1075554 1.1075554 1.1827944 1.2506618 1.2506618 :EIG00081: 1.2673813 1.3575465 1.4378057 1.4616499 1.4616499 :EIG00086: 1.5270530 1.5308641 1.5705410 1.5767578 1.5767578 :EIG00091: 1.6784573 1.6784573 1.6930765 1.7609193 1.8689580 :EIG00096: 1.9086355 1.9086355 1.9480500 1.9673878 1.9673878 :EIG00101: 1.9685421 1.9909455 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370299 0.421616 2.00000000 :BAN00039: 39 0.378831 0.441330 2.00000000 :BAN00040: 40 0.401063 0.443147 2.00000000 :BAN00041: 41 0.413572 0.460324 2.00000000 :BAN00042: 42 0.442398 0.496437 2.00000000 :BAN00043: 43 0.452419 0.530063 2.00000000 :BAN00044: 44 0.460550 0.547926 1.98173260 :BAN00045: 45 0.496425 0.558927 1.93243233 :BAN00046: 46 0.498376 0.558927 1.90564539 :BAN00047: 47 0.516179 0.658505 0.09583474 :BAN00048: 48 0.519718 0.681895 0.08435493 :BAN00049: 49 0.595461 0.754779 0.00000000 :BAN00050: 50 0.595918 0.754779 0.00000000 :BAN00051: 51 0.744231 0.835018 0.00000000 :BAN00052: 52 0.783115 0.836231 0.00000000 :BAN00053: 53 0.821901 0.841626 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.895632 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823902 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905351 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208043 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498882 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368158 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842433757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241779619 Ry :2S 001: 2S -59.165228193 Ry :2PP001: 2P* -50.867533404 Ry :2P 001: 2P -49.950102494 Ry :3S 001: 3S -5.833931783 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.089 0.000 0.000 -585.089 :1S 002: 1S -860.074086127 Ry :2S 002: 2S -108.206307361 Ry :2PP002: 2P* -96.562887443 Ry :2P 002: 2P -93.875599771 Ry :3S 002: 3S -12.963123519 Ry :3PP002: 3P* -9.052080179 Ry :3P 002: 3P -8.683028352 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731116 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.217 0.000 0.000 -763.217 :1S 004: 1S -2844.676074110 Ry :2S 004: 2S -451.660241961 Ry :2PP004: 2P* -425.874550363 Ry :2P 004: 2P -395.509197432 Ry :3S 004: 3S -95.665037748 Ry :3PP004: 3P* -84.799081142 Ry :3P 004: 3P -78.880592381 Ry :3DD004: 3D* -59.858763109 Ry :3D 004: 3D -58.592603351 Ry :4S 004: 4S -18.370895256 Ry :4PP004: 4P* -14.374085111 Ry :4P 004: 4P -13.116321532 Ry :4DD004: 4D* -6.567901537 Ry :4D 004: 4D -6.349786115 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842089 0.000000 14883.132204 14888.974292 :RTO002: 2 39.260769 0.000000 34991.573607 35030.834376 :RTO003: 3 15.200757 0.000000 304.050004 319.250762 :RTO004: 4 321.195246 0.000000 350518.815533 350840.010779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212862 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000901 :DIS : CHARGE DISTANCE ( 0.0009098 for atom 1 spin 1) 0.0003199 :BIG check (qbig,qrms,qtot) 0.303D-03 0.334D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.428D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.420D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.520D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.217D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.9936 Expected 0.0171 Next 0.0172 All 0.9931 :INFO : Bounds 0.540D-01 0.200D+00 0.582D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.526 RED 0.994 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.540D-01 0.172D-01 :DIRP : |BROYD|= 0.510D-05 |PRATT|= 0.114D-03 ANGLE= 148.5 DEGREES :DIRB : |BROYD|= 0.275D-04 |PRATT|= 0.709D-03 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.468 0.000 0.000 155.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.425 0.000 0.000 121.425 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.425 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.425000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85042 *10**21 V / m**2 V20 TOT/SRF= 0.73649 -0.03440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 -0.42521 0.00000 0.00000 -0.42521 0.00000 0.00000 0.00000 0.85042 0.00000 0.00000 0.85042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93188 *10**21 V / m**2 V20 TOT/SRF= -1.67306 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96594 0.00000 0.00000 0.96594 0.00000 0.00000 0.00000 0.96594 0.00000 0.00000 0.96594 0.00000 0.00000 0.00000 -1.93188 0.00000 0.00000 -1.93188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07950 *10**21 V / m**2 V20 TOT/SRF= 0.93488 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 -0.53975 0.00000 0.00000 -0.53975 0.00000 0.00000 0.00000 1.07950 0.00000 0.00000 1.07950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89506E-01 :EFG004: EFG = 3.38728 *10**21 V / m**2 V20 TOT/SRF= 2.93347 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 -1.69364 0.00000 0.00000 -1.69364 0.00000 0.00000 0.00000 3.38728 0.00000 0.00000 3.38728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.566 0.000 0.000 740.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.651 0.000 0.000 884.651 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653738E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216145E-02 :DEN : DENSITY INTEGRALS = -19163.388553 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04901 -0.28839 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63480 v5,v5c,v5x 0.33439 0.96919 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450727 -3.3450727 -3.3409680 -3.3409680 -3.3352242 :EIG00006: -3.3343521 -1.9699288 -1.9696866 -1.9691106 -1.9691106 :EIG00011: -1.9690537 -1.9690537 -1.9689424 -1.9689225 -1.9680734 :EIG00016: -1.9680280 -1.7317943 -1.7151222 -0.7946928 -0.6966237 :EIG00021: -0.5456077 -0.5456077 -0.5190848 -0.5105440 -0.5105440 :EIG00026: -0.4260143 -0.2543192 -0.1731219 0.2467262 0.2830262 :EIG00031: 0.2857053 0.3035577 0.3035577 0.3386496 0.3386496 :EIG00036: 0.3439111 0.3945509 0.4135533 0.4135533 0.4139984 :EIG00041: 0.4139984 0.4919986 0.5300597 0.5306045 0.5574316 :EIG00046: 0.5574316 0.5724441 0.6798197 0.7547783 0.7547783 :EIG00051: 0.7580870 0.7831148 0.8341622 0.8354981 0.8365034 :EIG00056: 0.8476757 0.8476757 0.8567148 0.8567148 0.8584978 :EIG00061: 0.8619683 0.8664647 0.8664647 0.8738106 0.8823259 :EIG00066: 0.8823259 0.8997526 0.9360150 0.9628750 0.9929403 :EIG00071: 1.0102306 1.0599838 1.0797207 1.0869637 1.0869637 :EIG00076: 1.1075555 1.1075555 1.1827944 1.2506618 1.2506618 :EIG00081: 1.2673813 1.3575464 1.4378056 1.4616499 1.4616499 :EIG00086: 1.5270528 1.5308642 1.5705409 1.5767576 1.5767576 :EIG00091: 1.6784573 1.6784573 1.6930763 1.7609193 1.8689580 :EIG00096: 1.9086355 1.9086355 1.9480500 1.9673878 1.9673878 :EIG00101: 1.9685421 1.9909454 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370299 0.421616 2.00000000 :BAN00039: 39 0.378831 0.441330 2.00000000 :BAN00040: 40 0.401063 0.443146 2.00000000 :BAN00041: 41 0.413572 0.460323 2.00000000 :BAN00042: 42 0.442397 0.496437 2.00000000 :BAN00043: 43 0.452419 0.530062 2.00000000 :BAN00044: 44 0.460550 0.547926 1.98173252 :BAN00045: 45 0.496425 0.558926 1.93243274 :BAN00046: 46 0.498375 0.558926 1.90564545 :BAN00047: 47 0.516179 0.658505 0.09583462 :BAN00048: 48 0.519717 0.681895 0.08435466 :BAN00049: 49 0.595461 0.754778 0.00000000 :BAN00050: 50 0.595918 0.754778 0.00000000 :BAN00051: 51 0.744231 0.835018 0.00000000 :BAN00052: 52 0.783115 0.836231 0.00000000 :BAN00053: 53 0.821901 0.841626 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.895609 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905338 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208042 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498881 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368167 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842448746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241780152 Ry :2S 001: 2S -59.165228724 Ry :2PP001: 2P* -50.867533935 Ry :2P 001: 2P -49.950103025 Ry :3S 001: 3S -5.833932308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.095 0.000 0.000 -585.095 :1S 002: 1S -860.074086553 Ry :2S 002: 2S -108.206307718 Ry :2PP002: 2P* -96.562887813 Ry :2P 002: 2P -93.875600140 Ry :3S 002: 3S -12.963123709 Ry :3PP002: 3P* -9.052080368 Ry :3P 002: 3P -8.683028538 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545731190 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.225 0.000 0.000 -763.225 :1S 004: 1S -2844.676073849 Ry :2S 004: 2S -451.660241708 Ry :2PP004: 2P* -425.874550108 Ry :2P 004: 2P -395.509197177 Ry :3S 004: 3S -95.665037517 Ry :3PP004: 3P* -84.799080909 Ry :3P 004: 3P -78.880592149 Ry :3DD004: 3D* -59.858762874 Ry :3D 004: 3D -58.592603117 Ry :4S 004: 4S -18.370895056 Ry :4PP004: 4P* -14.374084912 Ry :4P 004: 4P -13.116321335 Ry :4DD004: 4D* -6.567901344 Ry :4D 004: 4D -6.349785922 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842091 0.000000 14883.132201 14888.974291 :RTO002: 2 39.260771 0.000000 34991.573615 35030.834386 :RTO003: 3 15.200758 0.000000 304.050005 319.250762 :RTO004: 4 321.195240 0.000000 350518.815533 350840.010773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4136953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0482041 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212863 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963702 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000526 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0009128 for atom 1 spin 1) 0.0003209 :BIG check (qbig,qrms,qtot) 0.304D-03 0.335D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.429D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.421D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.219D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 1.0029 Expected 0.0172 Next 0.0131 All 1.0031 :INFO : Bounds 0.538D-01 0.200D+00 0.762D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.524 RED 1.003 PRED 0.017 NEXT 0.013 :INFO : DMIXM and Projections 0.538D-01 0.131D-01 :DIRP : |BROYD|= 0.770D-04 |PRATT|= 0.114D-03 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.380D-03 |PRATT|= 0.709D-03 ANGLE= 42.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233863 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.471 0.000 0.000 155.471 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.426 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.471 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.426000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.85066 *10**21 V / m**2 V20 TOT/SRF= 0.73669 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42533 0.00000 0.00000 -0.42533 0.00000 0.00000 0.00000 -0.42533 0.00000 0.00000 -0.42533 0.00000 0.00000 0.00000 0.85066 0.00000 0.00000 0.85066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93240 *10**21 V / m**2 V20 TOT/SRF= -1.67351 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96620 0.00000 0.00000 0.96620 0.00000 0.00000 0.00000 0.96620 0.00000 0.00000 0.96620 0.00000 0.00000 0.00000 -1.93240 0.00000 0.00000 -1.93240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07946 *10**21 V / m**2 V20 TOT/SRF= 0.93484 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 1.07946 0.00000 0.00000 1.07946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89504E-01 :EFG004: EFG = 3.38705 *10**21 V / m**2 V20 TOT/SRF= 2.93327 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69353 0.00000 0.00000 -1.69353 0.00000 0.00000 0.00000 -1.69353 0.00000 0.00000 -1.69353 0.00000 0.00000 0.00000 3.38705 0.00000 0.00000 3.38705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.519 0.000 0.000 740.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.621 0.000 0.000 884.621 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3586930E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653740E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653740E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216139E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216139E-02 :DEN : DENSITY INTEGRALS = -19163.388619 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04900 -0.28839 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450678 -3.3450678 -3.3409630 -3.3409630 -3.3352195 :EIG00006: -3.3343475 -1.9699288 -1.9696867 -1.9691103 -1.9691103 :EIG00011: -1.9690534 -1.9690534 -1.9689424 -1.9689225 -1.9680731 :EIG00016: -1.9680277 -1.7317954 -1.7151233 -0.7946943 -0.6966254 :EIG00021: -0.5456090 -0.5456090 -0.5190855 -0.5105453 -0.5105453 :EIG00026: -0.4260152 -0.2543180 -0.1731213 0.2467258 0.2830279 :EIG00031: 0.2857036 0.3035563 0.3035563 0.3386519 0.3386519 :EIG00036: 0.3439128 0.3945560 0.4135524 0.4135524 0.4140006 :EIG00041: 0.4140006 0.4920021 0.5300641 0.5306071 0.5574351 :EIG00046: 0.5574351 0.5724495 0.6798198 0.7547798 0.7547798 :EIG00051: 0.7580866 0.7831138 0.8341611 0.8355001 0.8365037 :EIG00056: 0.8476745 0.8476745 0.8567139 0.8567139 0.8584967 :EIG00061: 0.8619677 0.8664639 0.8664639 0.8738097 0.8823248 :EIG00066: 0.8823248 0.8997512 0.9360147 0.9628742 0.9929398 :EIG00071: 1.0102293 1.0599847 1.0797202 1.0869641 1.0869641 :EIG00076: 1.1075551 1.1075551 1.1827942 1.2506617 1.2506617 :EIG00081: 1.2673810 1.3575465 1.4378060 1.4616500 1.4616500 :EIG00086: 1.5270547 1.5308638 1.5705417 1.5767587 1.5767587 :EIG00091: 1.6784568 1.6784568 1.6930779 1.7609193 1.8689583 :EIG00096: 1.9086359 1.9086359 1.9480493 1.9673878 1.9673878 :EIG00101: 1.9685418 1.9909458 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370300 0.421614 2.00000000 :BAN00039: 39 0.378834 0.441334 2.00000000 :BAN00040: 40 0.401062 0.443150 2.00000000 :BAN00041: 41 0.413571 0.460328 2.00000000 :BAN00042: 42 0.442401 0.496441 2.00000000 :BAN00043: 43 0.452420 0.530067 2.00000000 :BAN00044: 44 0.460551 0.547928 1.98173387 :BAN00045: 45 0.496429 0.558930 1.93242924 :BAN00046: 46 0.498380 0.558930 1.90564613 :BAN00047: 47 0.516182 0.658506 0.09583611 :BAN00048: 48 0.519721 0.681895 0.08435738 :BAN00049: 49 0.595465 0.754780 0.00000000 :BAN00050: 50 0.595922 0.754780 0.00000000 :BAN00051: 51 0.744233 0.835017 0.00000000 :BAN00052: 52 0.783114 0.836230 0.00000000 :BAN00053: 53 0.821901 0.841625 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2014 0.0260 2.1174 4.3040 0.0000 1.3108 1.2883 1.1601 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3961 6.1295 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.895678 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.905445 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421290 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208043 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498884 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.368092 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842351672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241779492 Ry :2S 001: 2S -59.165226257 Ry :2PP001: 2P* -50.867531725 Ry :2P 001: 2P -49.950100792 Ry :3S 001: 3S -5.833927413 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.072 0.000 0.000 -585.072 :1S 002: 1S -860.074085973 Ry :2S 002: 2S -108.206307290 Ry :2PP002: 2P* -96.562887356 Ry :2P 002: 2P -93.875599687 Ry :3S 002: 3S -12.963123558 Ry :3PP002: 3P* -9.052080216 Ry :3P 002: 3P -8.683028390 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733646 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.199 0.000 0.000 -763.199 :1S 004: 1S -2844.676074784 Ry :2S 004: 2S -451.660242644 Ry :2PP004: 2P* -425.874551045 Ry :2P 004: 2P -395.509198114 Ry :3S 004: 3S -95.665038433 Ry :3PP004: 3P* -84.799081825 Ry :3P 004: 3P -78.880593065 Ry :3DD004: 3D* -59.858763793 Ry :3D 004: 3D -58.592604035 Ry :4S 004: 4S -18.370895966 Ry :4PP004: 4P* -14.374085823 Ry :4P 004: 4P -13.116322247 Ry :4DD004: 4D* -6.567902262 Ry :4D 004: 4D -6.349786841 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842066 0.000000 14883.132264 14888.974330 :RTO002: 2 39.260771 0.000000 34991.573669 35030.834440 :RTO003: 3 15.200761 0.000000 304.050006 319.250767 :RTO004: 4 321.195250 0.000000 350518.815627 350840.010877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4137323 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212897 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233863 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000493 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000885 :DIS : CHARGE DISTANCE ( 0.0008820 for atom 1 spin 1) 0.0003095 :BIG check (qbig,qrms,qtot) 0.294D-03 0.323D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.412D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.406D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.501D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.255D+01 :INFO : Block 5 0.215D+01 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9620 Expected 0.0131 Next 0.1082 All 0.9635 :INFO : Bounds 0.559D-01 0.200D+00 0.924D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 5.252 RED 0.962 PRED 0.013 NEXT 0.108 :INFO : DMIXM and Projections 0.559D-01 0.108D+00 :DIRP : |BROYD|= 0.218D-02 |PRATT|= 0.132D-03 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.915D-02 |PRATT|= 0.713D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231242 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472134 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233692 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965035 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445591 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.447 0.000 0.000 155.447 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.447 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85472 *10**21 V / m**2 V20 TOT/SRF= 0.74021 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42736 0.00000 0.00000 -0.42736 0.00000 0.00000 0.00000 -0.42736 0.00000 0.00000 -0.42736 0.00000 0.00000 0.00000 0.85472 0.00000 0.00000 0.85472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94688 *10**21 V / m**2 V20 TOT/SRF= -1.68605 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97344 0.00000 0.00000 0.97344 0.00000 0.00000 0.00000 0.97344 0.00000 0.00000 0.97344 0.00000 0.00000 0.00000 -1.94688 0.00000 0.00000 -1.94688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07847 *10**21 V / m**2 V20 TOT/SRF= 0.93398 -0.09358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53924 0.00000 0.00000 -0.53924 0.00000 0.00000 0.00000 -0.53924 0.00000 0.00000 -0.53924 0.00000 0.00000 0.00000 1.07847 0.00000 0.00000 1.07847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89467E-01 :EFG004: EFG = 3.38222 *10**21 V / m**2 V20 TOT/SRF= 2.92909 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69111 0.00000 0.00000 -1.69111 0.00000 0.00000 0.00000 -1.69111 0.00000 0.00000 -1.69111 0.00000 0.00000 0.00000 3.38222 0.00000 0.00000 3.38222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.099 0.000 0.000 739.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.941 0.000 0.000 883.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581807E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216008E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216008E-02 :DEN : DENSITY INTEGRALS = -19163.391046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28828 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04886 -0.28828 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449286 -3.3449286 -3.3408237 -3.3408237 -3.3350812 :EIG00006: -3.3342090 -1.9699170 -1.9696749 -1.9690923 -1.9690923 :EIG00011: -1.9690354 -1.9690354 -1.9689307 -1.9689108 -1.9680531 :EIG00016: -1.9680077 -1.7318304 -1.7151584 -0.7947319 -0.6966662 :EIG00021: -0.5456477 -0.5456477 -0.5191120 -0.5105844 -0.5105844 :EIG00026: -0.4260404 -0.2542834 -0.1731011 0.2467156 0.2830742 :EIG00031: 0.2856610 0.3035202 0.3035202 0.3387202 0.3387202 :EIG00036: 0.3439615 0.3946946 0.4135306 0.4135306 0.4140652 :EIG00041: 0.4140652 0.4921052 0.5301880 0.5306843 0.5575361 :EIG00046: 0.5575361 0.5725963 0.6798234 0.7548255 0.7548255 :EIG00051: 0.7580765 0.7830838 0.8341257 0.8355573 0.8365110 :EIG00056: 0.8476364 0.8476364 0.8566816 0.8566816 0.8584593 :EIG00061: 0.8619457 0.8664330 0.8664330 0.8737798 0.8822881 :EIG00066: 0.8822881 0.8997118 0.9360020 0.9628500 0.9929248 :EIG00071: 1.0101911 1.0600090 1.0797074 1.0869724 1.0869724 :EIG00076: 1.1075435 1.1075435 1.1827916 1.2506593 1.2506593 :EIG00081: 1.2673720 1.3575490 1.4378175 1.4616533 1.4616533 :EIG00086: 1.5271059 1.5308522 1.5705649 1.5767872 1.5767872 :EIG00091: 1.6784443 1.6784443 1.6931226 1.7609193 1.8689682 :EIG00096: 1.9086482 1.9086482 1.9480295 1.9673903 1.9673903 :EIG00101: 1.9685312 1.9909541 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370345 0.421655 2.00000000 :BAN00039: 39 0.378916 0.441436 2.00000000 :BAN00040: 40 0.401035 0.443256 2.00000000 :BAN00041: 41 0.413548 0.460459 2.00000000 :BAN00042: 42 0.442510 0.496547 2.00000000 :BAN00043: 43 0.452453 0.530190 2.00000000 :BAN00044: 44 0.460577 0.547991 1.98175658 :BAN00045: 45 0.496553 0.559028 1.93231899 :BAN00046: 46 0.498495 0.559028 1.90563051 :BAN00047: 47 0.516265 0.658556 0.09586668 :BAN00048: 48 0.519827 0.681910 0.08442723 :BAN00049: 49 0.595592 0.754826 0.00000000 :BAN00050: 50 0.596048 0.754826 0.00000000 :BAN00051: 51 0.744273 0.834987 0.00000000 :BAN00052: 52 0.783084 0.836194 0.00000000 :BAN00053: 53 0.821873 0.841591 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1174 4.3040 0.0000 1.3107 1.2881 1.1600 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3594 0.3961 6.1286 0.4817 0.0200 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.900074 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824154 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.908712 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208035 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499000 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366183 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839327050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7631922364 = 26.2136370797 sum_i Sigma_oo(i)*n(i)/2= 82.1319955238 *n/2= 82.1391205579 :EORB -0.643249655218 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241726295 Ry :2S 001: 2S -59.165133055 Ry :2PP001: 2P* -50.867444144 Ry :2P 001: 2P -49.950012703 Ry :3S 001: 3S -5.833787438 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.387 0.000 0.000 -584.387 :1S 002: 1S -860.074051392 Ry :2S 002: 2S -108.206278281 Ry :2PP002: 2P* -96.562857275 Ry :2P 002: 2P -93.875569752 Ry :3S 002: 3S -12.963107225 Ry :3PP002: 3P* -9.052063942 Ry :3P 002: 3P -8.683012334 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545783397 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.622 0.000 0.000 -762.622 :1S 004: 1S -2844.676112305 Ry :2S 004: 2S -451.660279852 Ry :2PP004: 2P* -425.874588357 Ry :2P 004: 2P -395.509235389 Ry :3S 004: 3S -95.665074241 Ry :3PP004: 3P* -84.799117698 Ry :3P 004: 3P -78.880628858 Ry :3DD004: 3D* -59.858799810 Ry :3D 004: 3D -58.592640030 Ry :4S 004: 4S -18.370930108 Ry :4PP004: 4P* -14.374119920 Ry :4P 004: 4P -13.116356277 Ry :4DD004: 4D* -6.567936238 Ry :4D 004: 4D -6.349820802 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841450 0.000000 14883.134052 14888.975502 :RTO002: 2 39.260637 0.000000 34991.574504 35030.835141 :RTO003: 3 15.200807 0.000000 304.050028 319.250836 :RTO004: 4 321.195884 0.000000 350518.817625 350840.013508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233933 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213599 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231242 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472134 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233692 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965035 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000393 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000169 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0000776 for atom 1 spin 1) 0.0000381 :BIG check (qbig,qrms,qtot) 0.259D-04 0.320D-04 0.381D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10937 DISTAN 0.110D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.364D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.223D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.1998 Expected 0.1082 Next 0.9919 All 0.0993 :INFO : Bounds 0.112D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.770 RED 0.200 PRED 0.108 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.607D-04 |PRATT|= 0.578D-04 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.127D-03 ANGLE= 36.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231203 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233720 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965023 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.445383 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.712 0.000 0.000 154.712 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.319 0.000 0.000 121.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.712 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.319 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.712000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.319000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85340 *10**21 V / m**2 V20 TOT/SRF= 0.73906 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42670 0.00000 0.00000 -0.42670 0.00000 0.00000 0.00000 -0.42670 0.00000 0.00000 -0.42670 0.00000 0.00000 0.00000 0.85340 0.00000 0.00000 0.85340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94652 *10**21 V / m**2 V20 TOT/SRF= -1.68573 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97326 0.00000 0.00000 0.97326 0.00000 0.00000 0.00000 0.97326 0.00000 0.00000 0.97326 0.00000 0.00000 0.00000 -1.94652 0.00000 0.00000 -1.94652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07845 *10**21 V / m**2 V20 TOT/SRF= 0.93396 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53922 0.00000 0.00000 -0.53922 0.00000 0.00000 0.00000 -0.53922 0.00000 0.00000 -0.53922 0.00000 0.00000 0.00000 1.07845 0.00000 0.00000 1.07845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89469E-01 :EFG004: EFG = 3.38178 *10**21 V / m**2 V20 TOT/SRF= 2.92871 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69089 0.00000 0.00000 -1.69089 0.00000 0.00000 0.00000 -1.69089 0.00000 0.00000 -1.69089 0.00000 0.00000 0.00000 3.38178 0.00000 0.00000 3.38178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.349 0.000 0.000 739.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.026 0.000 0.000 884.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992168E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581838E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581838E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653751E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653751E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216024E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216024E-02 :DEN : DENSITY INTEGRALS = -19163.390935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04887 -0.28829 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449321 -3.3449321 -3.3408272 -3.3408272 -3.3350802 :EIG00006: -3.3342080 -1.9699193 -1.9696771 -1.9690947 -1.9690947 :EIG00011: -1.9690378 -1.9690378 -1.9689330 -1.9689131 -1.9680555 :EIG00016: -1.9680101 -1.7318291 -1.7151571 -0.7947292 -0.6966629 :EIG00021: -0.5456461 -0.5456461 -0.5191110 -0.5105828 -0.5105828 :EIG00026: -0.4260391 -0.2542860 -0.1731028 0.2467168 0.2830731 :EIG00031: 0.2856642 0.3035227 0.3035227 0.3387188 0.3387188 :EIG00036: 0.3439594 0.3946898 0.4135330 0.4135330 0.4140630 :EIG00041: 0.4140630 0.4921046 0.5301833 0.5306844 0.5575344 :EIG00046: 0.5575344 0.5725920 0.6798238 0.7548253 0.7548253 :EIG00051: 0.7580776 0.7830850 0.8341268 0.8355540 0.8365100 :EIG00056: 0.8476376 0.8476376 0.8566825 0.8566825 0.8584604 :EIG00061: 0.8619461 0.8664337 0.8664337 0.8737807 0.8822892 :EIG00066: 0.8822892 0.8997138 0.9360024 0.9628512 0.9929254 :EIG00071: 1.0101929 1.0600083 1.0797088 1.0869718 1.0869718 :EIG00076: 1.1075436 1.1075436 1.1827921 1.2506596 1.2506596 :EIG00081: 1.2673730 1.3575483 1.4378174 1.4616530 1.4616530 :EIG00086: 1.5271038 1.5308525 1.5705633 1.5767861 1.5767861 :EIG00091: 1.6784454 1.6784454 1.6931190 1.7609194 1.8689671 :EIG00096: 1.9086473 1.9086473 1.9480308 1.9673904 1.9673904 :EIG00101: 1.9685312 1.9909541 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370344 0.421652 2.00000000 :BAN00039: 39 0.378913 0.441434 2.00000000 :BAN00040: 40 0.401037 0.443254 2.00000000 :BAN00041: 41 0.413551 0.460455 2.00000000 :BAN00042: 42 0.442507 0.496546 2.00000000 :BAN00043: 43 0.452453 0.530186 2.00000000 :BAN00044: 44 0.460577 0.547991 1.98175316 :BAN00045: 45 0.496549 0.559026 1.93232089 :BAN00046: 46 0.498493 0.559026 1.90562609 :BAN00047: 47 0.516262 0.658556 0.09586926 :BAN00048: 48 0.519825 0.681910 0.08443060 :BAN00049: 49 0.595589 0.754825 0.00000000 :BAN00050: 50 0.596045 0.754825 0.00000000 :BAN00051: 51 0.744273 0.834988 0.00000000 :BAN00052: 52 0.783085 0.836195 0.00000000 :BAN00053: 53 0.821874 0.841592 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1985 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1266 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.900153 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600110.0179 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906448 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421455 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209761 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499222 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381190 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836629382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241725200 Ry :2S 001: 2S -59.165132181 Ry :2PP001: 2P* -50.867443180 Ry :2P 001: 2P -49.950011748 Ry :3S 001: 3S -5.833789261 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.528 0.000 0.000 -584.528 :1S 002: 1S -860.074056920 Ry :2S 002: 2S -108.206283054 Ry :2PP002: 2P* -96.562862204 Ry :2P 002: 2P -93.875574660 Ry :3S 002: 3S -12.963109698 Ry :3PP002: 3P* -9.052066397 Ry :3P 002: 3P -8.683014746 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545778013 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.698 0.000 0.000 -762.698 :1S 004: 1S -2844.676111590 Ry :2S 004: 2S -451.660279168 Ry :2PP004: 2P* -425.874587661 Ry :2P 004: 2P -395.509234697 Ry :3S 004: 3S -95.665073695 Ry :3PP004: 3P* -84.799117146 Ry :3P 004: 3P -78.880628311 Ry :3DD004: 3D* -59.858799244 Ry :3D 004: 3D -58.592639465 Ry :4S 004: 4S -18.370929511 Ry :4PP004: 4P* -14.374119310 Ry :4P 004: 4P -13.116355652 Ry :4DD004: 4D* -6.567935569 Ry :4D 004: 4D -6.349820127 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841648 0.000000 14883.133913 14888.975562 :RTO002: 2 39.262675 0.000000 34991.574446 35030.837121 :RTO003: 3 15.200834 0.000000 304.050025 319.250859 :RTO004: 4 321.197263 0.000000 350518.817440 350840.014703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214549 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231203 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233720 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213528 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965023 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000827 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001531 :DIS : CHARGE DISTANCE ( 0.0011666 for atom 1 spin 1) 0.0004777 :BIG check (qbig,qrms,qtot) 0.389D-03 0.454D-03 0.478D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10935 DISTAN 0.590D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.348D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.522D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.215D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 7.7527 Expected 0.9919 Next 0.1101 All 8.8974 :INFO : Bounds 0.504D-01 0.200D+00 0.908D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.641 RED 7.753 PRED 0.992 NEXT 0.110 :INFO : DMIXM and Projections 0.504D-01 0.110D+00 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.150D-03 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.563D-03 ANGLE= 78.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965029 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.821 0.000 0.000 154.821 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.328 0.000 0.000 121.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.821 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.328000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85398 *10**21 V / m**2 V20 TOT/SRF= 0.73957 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42699 0.00000 0.00000 -0.42699 0.00000 0.00000 0.00000 -0.42699 0.00000 0.00000 -0.42699 0.00000 0.00000 0.00000 0.85398 0.00000 0.00000 0.85398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94658 *10**21 V / m**2 V20 TOT/SRF= -1.68578 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97329 0.00000 0.00000 0.97329 0.00000 0.00000 0.00000 0.97329 0.00000 0.00000 0.97329 0.00000 0.00000 0.00000 -1.94658 0.00000 0.00000 -1.94658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07848 *10**21 V / m**2 V20 TOT/SRF= 0.93399 -0.09358 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53924 0.00000 0.00000 -0.53924 0.00000 0.00000 0.00000 -0.53924 0.00000 0.00000 -0.53924 0.00000 0.00000 0.00000 1.07848 0.00000 0.00000 1.07848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89469E-01 :EFG004: EFG = 3.38205 *10**21 V / m**2 V20 TOT/SRF= 2.92894 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69103 0.00000 0.00000 -1.69103 0.00000 0.00000 0.00000 -1.69103 0.00000 0.00000 -1.69103 0.00000 0.00000 0.00000 3.38205 0.00000 0.00000 3.38205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.262 0.000 0.000 739.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.990 0.000 0.000 883.990 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992052E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992052E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653758E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653758E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216018E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216018E-02 :DEN : DENSITY INTEGRALS = -19163.390944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04887 -0.28829 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449339 -3.3449339 -3.3408290 -3.3408290 -3.3350840 :EIG00006: -3.3342119 -1.9699185 -1.9696763 -1.9690939 -1.9690939 :EIG00011: -1.9690370 -1.9690370 -1.9689322 -1.9689123 -1.9680547 :EIG00016: -1.9680093 -1.7318287 -1.7151567 -0.7947294 -0.6966633 :EIG00021: -0.5456458 -0.5456458 -0.5191107 -0.5105825 -0.5105825 :EIG00026: -0.4260389 -0.2542856 -0.1731026 0.2467166 0.2830725 :EIG00031: 0.2856638 0.3035226 0.3035226 0.3387178 0.3387178 :EIG00036: 0.3439592 0.3946889 0.4135326 0.4135326 0.4140625 :EIG00041: 0.4140625 0.4921023 0.5301824 0.5306824 0.5575328 :EIG00046: 0.5575328 0.5725906 0.6798235 0.7548242 0.7548242 :EIG00051: 0.7580773 0.7830852 0.8341273 0.8355540 0.8365103 :EIG00056: 0.8476382 0.8476382 0.8566831 0.8566831 0.8584610 :EIG00061: 0.8619466 0.8664343 0.8664343 0.8737812 0.8822898 :EIG00066: 0.8822898 0.8997138 0.9360027 0.9628513 0.9929255 :EIG00071: 1.0101931 1.0600081 1.0797085 1.0869720 1.0869720 :EIG00076: 1.1075439 1.1075439 1.1827921 1.2506595 1.2506595 :EIG00081: 1.2673728 1.3575484 1.4378171 1.4616531 1.4616531 :EIG00086: 1.5271036 1.5308528 1.5705635 1.5767859 1.5767859 :EIG00091: 1.6784453 1.6784453 1.6931196 1.7609193 1.8689674 :EIG00096: 1.9086474 1.9086474 1.9480306 1.9673903 1.9673903 :EIG00101: 1.9685314 1.9909541 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370344 0.421652 2.00000000 :BAN00039: 39 0.378912 0.441433 2.00000000 :BAN00040: 40 0.401037 0.443253 2.00000000 :BAN00041: 41 0.413550 0.460454 2.00000000 :BAN00042: 42 0.442506 0.496544 2.00000000 :BAN00043: 43 0.452452 0.530185 2.00000000 :BAN00044: 44 0.460576 0.547990 1.98175421 :BAN00045: 45 0.496548 0.559025 1.93232233 :BAN00046: 46 0.498491 0.559025 1.90562831 :BAN00047: 47 0.516261 0.658555 0.09586756 :BAN00048: 48 0.519824 0.681909 0.08442759 :BAN00049: 49 0.595587 0.754824 0.00000000 :BAN00050: 50 0.596043 0.754824 0.00000000 :BAN00051: 51 0.744272 0.834989 0.00000000 :BAN00052: 52 0.783085 0.836195 0.00000000 :BAN00053: 53 0.821874 0.841593 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1985 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4403 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1266 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.899440 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600110.0179 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906430 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421456 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209759 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499220 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381191 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836666022 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241728692 Ry :2S 001: 2S -59.165135873 Ry :2PP001: 2P* -50.867446875 Ry :2P 001: 2P -49.950015442 Ry :3S 001: 3S -5.833791846 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.477 0.000 0.000 -584.477 :1S 002: 1S -860.074054848 Ry :2S 002: 2S -108.206281271 Ry :2PP002: 2P* -96.562860361 Ry :2P 002: 2P -93.875572825 Ry :3S 002: 3S -12.963108828 Ry :3PP002: 3P* -9.052065537 Ry :3P 002: 3P -8.683013904 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545779181 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.666 0.000 0.000 -762.666 :1S 004: 1S -2844.676110708 Ry :2S 004: 2S -451.660278285 Ry :2PP004: 2P* -425.874586780 Ry :2P 004: 2P -395.509233816 Ry :3S 004: 3S -95.665072784 Ry :3PP004: 3P* -84.799116236 Ry :3P 004: 3P -78.880627401 Ry :3DD004: 3D* -59.858798337 Ry :3D 004: 3D -58.592638558 Ry :4S 004: 4S -18.370928694 Ry :4PP004: 4P* -14.374118502 Ry :4P 004: 4P -13.116354855 Ry :4DD004: 4D* -6.567934803 Ry :4D 004: 4D -6.349819365 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841650 0.000000 14883.133977 14888.975626 :RTO002: 2 39.262668 0.000000 34991.574474 35030.837142 :RTO003: 3 15.200837 0.000000 304.050026 319.250863 :RTO004: 4 321.197225 0.000000 350518.817507 350840.014732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239200 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214558 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965029 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000842 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001509 :DIS : CHARGE DISTANCE ( 0.0011528 for atom 1 spin 1) 0.0004734 :BIG check (qbig,qrms,qtot) 0.384D-03 0.449D-03 0.473D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10936 DISTAN 0.587D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.210D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9896 Expected 0.1101 Next 0.0412 All 0.9851 :INFO : Bounds 0.512D-01 0.200D+00 0.243D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 0.990 PRED 0.110 NEXT 0.041 :INFO : DMIXM and Projections 0.512D-01 0.412D-01 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.148D-03 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.641D-03 |PRATT|= 0.562D-03 ANGLE= 95.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435432 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.785 0.000 0.000 154.785 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.324 0.000 0.000 121.324 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.785 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.785000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.324000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84796 *10**21 V / m**2 V20 TOT/SRF= 0.73435 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42398 0.00000 0.00000 -0.42398 0.00000 0.00000 0.00000 -0.42398 0.00000 0.00000 -0.42398 0.00000 0.00000 0.00000 0.84796 0.00000 0.00000 0.84796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94362 *10**21 V / m**2 V20 TOT/SRF= -1.68323 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 -1.94362 0.00000 0.00000 -1.94362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07835 *10**21 V / m**2 V20 TOT/SRF= 0.93388 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53918 0.00000 0.00000 -0.53918 0.00000 0.00000 0.00000 -0.53918 0.00000 0.00000 -0.53918 0.00000 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.38016 *10**21 V / m**2 V20 TOT/SRF= 2.92730 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69008 0.00000 0.00000 -1.69008 0.00000 0.00000 0.00000 -1.69008 0.00000 0.00000 -1.69008 0.00000 0.00000 0.00000 3.38016 0.00000 0.00000 3.38016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.238 0.000 0.000 740.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.479 0.000 0.000 884.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653680E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653680E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216092E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216092E-02 :DEN : DENSITY INTEGRALS = -19163.390521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04888 -0.28831 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449343 -3.3449343 -3.3408293 -3.3408293 -3.3350654 :EIG00006: -3.3341932 -1.9699263 -1.9696841 -1.9691029 -1.9691029 :EIG00011: -1.9690460 -1.9690460 -1.9689400 -1.9689201 -1.9680640 :EIG00016: -1.9680186 -1.7318289 -1.7151568 -0.7947248 -0.6966572 :EIG00021: -0.5456445 -0.5456445 -0.5191116 -0.5105812 -0.5105812 :EIG00026: -0.4260389 -0.2542929 -0.1731064 0.2467185 0.2830727 :EIG00031: 0.2856702 0.3035268 0.3035268 0.3387192 0.3387192 :EIG00036: 0.3439552 0.3946805 0.4135374 0.4135374 0.4140603 :EIG00041: 0.4140603 0.4921111 0.5301768 0.5306913 0.5575355 :EIG00046: 0.5575355 0.5725853 0.6798254 0.7548288 0.7548288 :EIG00051: 0.7580817 0.7830869 0.8341250 0.8355477 0.8365062 :EIG00056: 0.8476370 0.8476370 0.8566813 0.8566813 0.8584597 :EIG00061: 0.8619444 0.8664317 0.8664317 0.8737793 0.8822882 :EIG00066: 0.8822882 0.8997173 0.9360005 0.9628519 0.9929257 :EIG00071: 1.0101952 1.0600071 1.0797121 1.0869695 1.0869695 :EIG00076: 1.1075422 1.1075422 1.1827914 1.2506598 1.2506598 :EIG00081: 1.2673751 1.3575472 1.4378185 1.4616514 1.4616514 :EIG00086: 1.5270993 1.5308510 1.5705598 1.5767839 1.5767839 :EIG00091: 1.6784470 1.6784470 1.6931097 1.7609211 1.8689631 :EIG00096: 1.9086450 1.9086450 1.9480355 1.9673901 1.9673901 :EIG00101: 1.9685303 1.9909526 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370343 0.421646 2.00000000 :BAN00039: 39 0.378909 0.441437 2.00000000 :BAN00040: 40 0.401041 0.443254 2.00000000 :BAN00041: 41 0.413555 0.460451 2.00000000 :BAN00042: 42 0.442506 0.496553 2.00000000 :BAN00043: 43 0.452454 0.530179 2.00000000 :BAN00044: 44 0.460576 0.547998 1.98174406 :BAN00045: 45 0.496546 0.559027 1.93235410 :BAN00046: 46 0.498494 0.559027 1.90558945 :BAN00047: 47 0.516257 0.658558 0.09588153 :BAN00048: 48 0.519826 0.681911 0.08444845 :BAN00049: 49 0.595588 0.754829 0.00000000 :BAN00050: 50 0.596044 0.754829 0.00000000 :BAN00051: 51 0.744277 0.834987 0.00000000 :BAN00052: 52 0.783087 0.836193 0.00000000 :BAN00053: 53 0.821875 0.841591 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1985 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1266 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.905407 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600110.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906225 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421443 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209767 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499231 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381412 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836706762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241700381 Ry :2S 001: 2S -59.165111583 Ry :2PP001: 2P* -50.867421729 Ry :2P 001: 2P -49.949990379 Ry :3S 001: 3S -5.833784773 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.026 0.000 0.000 -585.026 :1S 002: 1S -860.074077849 Ry :2S 002: 2S -108.206300744 Ry :2PP002: 2P* -96.562880552 Ry :2P 002: 2P -93.875592918 Ry :3S 002: 3S -12.963117992 Ry :3PP002: 3P* -9.052074605 Ry :3P 002: 3P -8.683022775 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545765353 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.087 0.000 0.000 -763.087 :1S 004: 1S -2844.676115029 Ry :2S 004: 2S -451.660282689 Ry :2PP004: 2P* -425.874591140 Ry :2P 004: 2P -395.509238191 Ry :3S 004: 3S -95.665077744 Ry :3PP004: 3P* -84.799121177 Ry :3P 004: 3P -78.880632358 Ry :3DD004: 3D* -59.858803220 Ry :3D 004: 3D -58.592643447 Ry :4S 004: 4S -18.370933117 Ry :4PP004: 4P* -14.374122844 Ry :4P 004: 4P -13.116359103 Ry :4DD004: 4D* -6.567938781 Ry :4D 004: 4D -6.349823305 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841714 0.000000 14883.133092 14888.974806 :RTO002: 2 39.262738 0.000000 34991.574045 35030.836783 :RTO003: 3 15.200812 0.000000 304.050011 319.250823 :RTO004: 4 321.197493 0.000000 350518.816515 350840.014009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164496 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214427 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000682 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001618 :DIS : CHARGE DISTANCE ( 0.0011828 for atom 1 spin 1) 0.0004779 :BIG check (qbig,qrms,qtot) 0.394D-03 0.458D-03 0.478D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.586D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.360D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.536D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.209D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 1.0237 Expected 0.0412 Next 0.0408 All 1.0457 :INFO : Bounds 0.489D-01 0.200D+00 0.245D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 1.024 PRED 0.041 NEXT 0.041 :INFO : DMIXM and Projections 0.489D-01 0.408D-01 :DIRP : |BROYD|= 0.824D-05 |PRATT|= 0.138D-03 ANGLE= 130.5 DEGREES :DIRB : |BROYD|= 0.300D-04 |PRATT|= 0.561D-03 ANGLE= 100.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213537 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435423 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.212 0.000 0.000 155.212 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.392 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.212 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.212000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.392000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.84825 *10**21 V / m**2 V20 TOT/SRF= 0.73460 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42412 0.00000 0.00000 -0.42412 0.00000 0.00000 0.00000 -0.42412 0.00000 0.00000 -0.42412 0.00000 0.00000 0.00000 0.84825 0.00000 0.00000 0.84825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94362 *10**21 V / m**2 V20 TOT/SRF= -1.68322 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 0.97181 0.00000 0.00000 0.97181 0.00000 0.00000 0.00000 -1.94362 0.00000 0.00000 -1.94362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07835 *10**21 V / m**2 V20 TOT/SRF= 0.93388 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89470E-01 :EFG004: EFG = 3.38014 *10**21 V / m**2 V20 TOT/SRF= 2.92729 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69007 0.00000 0.00000 -1.69007 0.00000 0.00000 0.00000 -1.69007 0.00000 0.00000 -1.69007 0.00000 0.00000 0.00000 3.38014 0.00000 0.00000 3.38014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.153 0.000 0.000 740.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.487 0.000 0.000 884.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653677E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653677E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216089E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216089E-02 :DEN : DENSITY INTEGRALS = -19163.390541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28830 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04888 -0.28830 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449306 -3.3449306 -3.3408256 -3.3408256 -3.3350628 :EIG00006: -3.3341906 -1.9699250 -1.9696828 -1.9691015 -1.9691015 :EIG00011: -1.9690447 -1.9690447 -1.9689387 -1.9689188 -1.9680627 :EIG00016: -1.9680173 -1.7318305 -1.7151584 -0.7947274 -0.6966602 :EIG00021: -0.5456463 -0.5456463 -0.5191130 -0.5105829 -0.5105829 :EIG00026: -0.4260405 -0.2542911 -0.1731051 0.2467174 0.2830742 :EIG00031: 0.2856675 0.3035243 0.3035243 0.3387212 0.3387212 :EIG00036: 0.3439567 0.3946845 0.4135353 0.4135353 0.4140625 :EIG00041: 0.4140625 0.4921136 0.5301808 0.5306931 0.5575382 :EIG00046: 0.5575382 0.5725892 0.6798253 0.7548300 0.7548300 :EIG00051: 0.7580813 0.7830859 0.8341232 0.8355499 0.8365066 :EIG00056: 0.8476353 0.8476353 0.8566798 0.8566798 0.8584582 :EIG00061: 0.8619434 0.8664303 0.8664303 0.8737777 0.8822865 :EIG00066: 0.8822865 0.8997156 0.9359996 0.9628506 0.9929249 :EIG00071: 1.0101935 1.0600077 1.0797112 1.0869696 1.0869696 :EIG00076: 1.1075416 1.1075416 1.1827907 1.2506596 1.2506596 :EIG00081: 1.2673745 1.3575477 1.4378190 1.4616515 1.4616515 :EIG00086: 1.5271011 1.5308502 1.5705610 1.5767848 1.5767848 :EIG00091: 1.6784461 1.6784461 1.6931118 1.7609213 1.8689634 :EIG00096: 1.9086455 1.9086455 1.9480348 1.9673900 1.9673900 :EIG00101: 1.9685300 1.9909522 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370344 0.421649 2.00000000 :BAN00039: 39 0.378912 0.441439 2.00000000 :BAN00040: 40 0.401039 0.443257 2.00000000 :BAN00041: 41 0.413553 0.460455 2.00000000 :BAN00042: 42 0.442509 0.496555 2.00000000 :BAN00043: 43 0.452455 0.530183 2.00000000 :BAN00044: 44 0.460577 0.547999 1.98174201 :BAN00045: 45 0.496549 0.559030 1.93234567 :BAN00046: 46 0.498497 0.559030 1.90557999 :BAN00047: 47 0.516260 0.658559 0.09587634 :BAN00048: 48 0.519829 0.681911 0.08444472 :BAN00049: 49 0.595591 0.754830 0.00000000 :BAN00050: 50 0.596047 0.754830 0.00000000 :BAN00051: 51 0.744278 0.834986 0.00000000 :BAN00052: 52 0.783086 0.836192 0.00000000 :BAN00053: 53 0.821874 0.841589 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63167 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1984 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1266 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.905153 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600210.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906341 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421448 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3738 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209755 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499233 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381349 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836641519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241698735 Ry :2S 001: 2S -59.165109469 Ry :2PP001: 2P* -50.867419693 Ry :2P 001: 2P -49.949988336 Ry :3S 001: 3S -5.833781457 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.979 0.000 0.000 -584.979 :1S 002: 1S -860.074075884 Ry :2S 002: 2S -108.206298917 Ry :2PP002: 2P* -96.562878694 Ry :2P 002: 2P -93.875591064 Ry :3S 002: 3S -12.963116669 Ry :3PP002: 3P* -9.052073284 Ry :3P 002: 3P -8.683021463 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545769384 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.093 0.000 0.000 -763.093 :1S 004: 1S -2844.676116429 Ry :2S 004: 2S -451.660284107 Ry :2PP004: 2P* -425.874592554 Ry :2P 004: 2P -395.509239606 Ry :3S 004: 3S -95.665079201 Ry :3PP004: 3P* -84.799122632 Ry :3P 004: 3P -78.880633815 Ry :3DD004: 3D* -59.858804672 Ry :3D 004: 3D -58.592644899 Ry :4S 004: 4S -18.370934648 Ry :4PP004: 4P* -14.374124379 Ry :4P 004: 4P -13.116360643 Ry :4DD004: 4D* -6.567940330 Ry :4D 004: 4D -6.349824856 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841695 0.000000 14883.133115 14888.974810 :RTO002: 2 39.262722 0.000000 34991.574036 35030.836758 :RTO003: 3 15.200817 0.000000 304.050013 319.250830 :RTO004: 4 321.197500 0.000000 350518.816507 350840.014006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214478 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213537 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000733 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001636 :DIS : CHARGE DISTANCE ( 0.0011997 for atom 1 spin 1) 0.0004851 :BIG check (qbig,qrms,qtot) 0.400D-03 0.464D-03 0.485D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.590D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.365D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.543D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.207D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0106 Expected 0.0408 Next 0.0384 All 1.0140 :INFO : Bounds 0.483D-01 0.200D+00 0.261D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.309 RED 1.011 PRED 0.041 NEXT 0.038 :INFO : DMIXM and Projections 0.483D-01 0.384D-01 :DIRP : |BROYD|= 0.181D-04 |PRATT|= 0.134D-03 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.596D-04 |PRATT|= 0.560D-03 ANGLE= 73.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233820 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213549 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.174 0.000 0.000 155.174 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.394 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.174 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.394 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.174000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.394000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84786 *10**21 V / m**2 V20 TOT/SRF= 0.73427 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42393 0.00000 0.00000 -0.42393 0.00000 0.00000 0.00000 -0.42393 0.00000 0.00000 -0.42393 0.00000 0.00000 0.00000 0.84786 0.00000 0.00000 0.84786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94367 *10**21 V / m**2 V20 TOT/SRF= -1.68327 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97184 0.00000 0.00000 0.97184 0.00000 0.00000 0.00000 0.97184 0.00000 0.00000 0.97184 0.00000 0.00000 0.00000 -1.94367 0.00000 0.00000 -1.94367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07836 *10**21 V / m**2 V20 TOT/SRF= 0.93389 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53918 0.00000 0.00000 -0.53918 0.00000 0.00000 0.00000 -0.53918 0.00000 0.00000 -0.53918 0.00000 0.00000 0.00000 1.07836 0.00000 0.00000 1.07836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89474E-01 :EFG004: EFG = 3.38027 *10**21 V / m**2 V20 TOT/SRF= 2.92740 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69013 0.00000 0.00000 -1.69013 0.00000 0.00000 0.00000 -1.69013 0.00000 0.00000 -1.69013 0.00000 0.00000 0.00000 3.38027 0.00000 0.00000 3.38027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.288 0.000 0.000 740.288 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.467 0.000 0.000 884.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991292E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991292E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653685E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216093E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216093E-02 :DEN : DENSITY INTEGRALS = -19163.390556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04889 -0.28831 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449378 -3.3449378 -3.3408328 -3.3408328 -3.3350685 :EIG00006: -3.3341963 -1.9699269 -1.9696848 -1.9691035 -1.9691035 :EIG00011: -1.9690466 -1.9690466 -1.9689406 -1.9689207 -1.9680646 :EIG00016: -1.9680192 -1.7318272 -1.7151552 -0.7947228 -0.6966549 :EIG00021: -0.5456427 -0.5456427 -0.5191102 -0.5105795 -0.5105795 :EIG00026: -0.4260375 -0.2542943 -0.1731074 0.2467194 0.2830713 :EIG00031: 0.2856723 0.3035287 0.3035287 0.3387174 0.3387174 :EIG00036: 0.3439539 0.3946769 0.4135390 0.4135390 0.4140583 :EIG00041: 0.4140583 0.4921085 0.5301732 0.5306895 0.5575329 :EIG00046: 0.5575329 0.5725817 0.6798254 0.7548276 0.7548276 :EIG00051: 0.7580821 0.7830880 0.8341268 0.8355458 0.8365059 :EIG00056: 0.8476387 0.8476387 0.8566828 0.8566828 0.8584614 :EIG00061: 0.8619455 0.8664333 0.8664333 0.8737808 0.8822899 :EIG00066: 0.8822899 0.8997189 0.9360014 0.9628532 0.9929264 :EIG00071: 1.0101969 1.0600064 1.0797129 1.0869694 1.0869694 :EIG00076: 1.1075428 1.1075428 1.1827921 1.2506601 1.2506601 :EIG00081: 1.2673756 1.3575469 1.4378181 1.4616515 1.4616515 :EIG00086: 1.5270978 1.5308519 1.5705588 1.5767831 1.5767831 :EIG00091: 1.6784479 1.6784479 1.6931080 1.7609209 1.8689628 :EIG00096: 1.9086445 1.9086445 1.9480360 1.9673902 1.9673902 :EIG00101: 1.9685306 1.9909529 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370342 0.421645 2.00000000 :BAN00039: 39 0.378907 0.441434 2.00000000 :BAN00040: 40 0.401043 0.443252 2.00000000 :BAN00041: 41 0.413557 0.460448 2.00000000 :BAN00042: 42 0.442503 0.496550 2.00000000 :BAN00043: 43 0.452454 0.530176 2.00000000 :BAN00044: 44 0.460576 0.547997 1.98174098 :BAN00045: 45 0.496542 0.559024 1.93235270 :BAN00046: 46 0.498491 0.559024 1.90558261 :BAN00047: 47 0.516255 0.658556 0.09587853 :BAN00048: 48 0.519823 0.681910 0.08444517 :BAN00049: 49 0.595585 0.754828 0.00000000 :BAN00050: 50 0.596041 0.754828 0.00000000 :BAN00051: 51 0.744276 0.834989 0.00000000 :BAN00052: 52 0.783088 0.836195 0.00000000 :BAN00053: 53 0.821876 0.841593 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1985 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1266 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.905444 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600110.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906123 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209775 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499228 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381475 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836762601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241701977 Ry :2S 001: 2S -59.165113719 Ry :2PP001: 2P* -50.867423781 Ry :2P 001: 2P -49.949992438 Ry :3S 001: 3S -5.833788079 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.054 0.000 0.000 -585.054 :1S 002: 1S -860.074078539 Ry :2S 002: 2S -108.206301444 Ry :2PP002: 2P* -96.562881255 Ry :2P 002: 2P -93.875593621 Ry :3S 002: 3S -12.963118578 Ry :3PP002: 3P* -9.052075192 Ry :3P 002: 3P -8.683023360 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545762677 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.079 0.000 0.000 -763.079 :1S 004: 1S -2844.676113451 Ry :2S 004: 2S -451.660281089 Ry :2PP004: 2P* -425.874589545 Ry :2P 004: 2P -395.509236594 Ry :3S 004: 3S -95.665076098 Ry :3PP004: 3P* -84.799119533 Ry :3P 004: 3P -78.880630712 Ry :3DD004: 3D* -59.858801581 Ry :3D 004: 3D -58.592641806 Ry :4S 004: 4S -18.370931434 Ry :4PP004: 4P* -14.374121161 Ry :4P 004: 4P -13.116357420 Ry :4DD004: 4D* -6.567937098 Ry :4D 004: 4D -6.349821622 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841733 0.000000 14883.133085 14888.974818 :RTO002: 2 39.262746 0.000000 34991.574059 35030.836805 :RTO003: 3 15.200809 0.000000 304.050011 319.250820 :RTO004: 4 321.197473 0.000000 350518.816556 350840.014029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214393 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233820 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213549 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004934 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000652 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001594 :DIS : CHARGE DISTANCE ( 0.0011646 for atom 1 spin 1) 0.0004707 :BIG check (qbig,qrms,qtot) 0.388D-03 0.451D-03 0.471D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10922 DISTAN 0.581D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.354D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.206D+01 :INFO : Block 5 0.171D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.9775 Expected 0.0384 Next 0.0391 All 0.9711 :INFO : Bounds 0.497D-01 0.200D+00 0.256D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.978 PRED 0.038 NEXT 0.039 :INFO : DMIXM and Projections 0.497D-01 0.391D-01 :DIRP : |BROYD|= 0.147D-04 |PRATT|= 0.132D-03 ANGLE= 149.3 DEGREES :DIRB : |BROYD|= 0.410D-04 |PRATT|= 0.560D-03 ANGLE= 106.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213550 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.234 0.000 0.000 155.234 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.234 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.234000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84794 *10**21 V / m**2 V20 TOT/SRF= 0.73434 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42397 0.00000 0.00000 -0.42397 0.00000 0.00000 0.00000 -0.42397 0.00000 0.00000 -0.42397 0.00000 0.00000 0.00000 0.84794 0.00000 0.00000 0.84794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94367 *10**21 V / m**2 V20 TOT/SRF= -1.68327 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97184 0.00000 0.00000 0.97184 0.00000 0.00000 0.00000 0.97184 0.00000 0.00000 0.97184 0.00000 0.00000 0.00000 -1.94367 0.00000 0.00000 -1.94367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07835 *10**21 V / m**2 V20 TOT/SRF= 0.93388 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.38013 *10**21 V / m**2 V20 TOT/SRF= 2.92727 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69006 0.00000 0.00000 -1.69006 0.00000 0.00000 0.00000 -1.69006 0.00000 0.00000 -1.69006 0.00000 0.00000 0.00000 3.38013 0.00000 0.00000 3.38013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.253 0.000 0.000 740.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.461 0.000 0.000 884.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653682E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653682E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216094E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216094E-02 :DEN : DENSITY INTEGRALS = -19163.390466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04888 -0.28831 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449354 -3.3449354 -3.3408304 -3.3408304 -3.3350663 :EIG00006: -3.3341941 -1.9699270 -1.9696849 -1.9691036 -1.9691036 :EIG00011: -1.9690467 -1.9690467 -1.9689407 -1.9689208 -1.9680647 :EIG00016: -1.9680193 -1.7318285 -1.7151565 -0.7947240 -0.6966562 :EIG00021: -0.5456441 -0.5456441 -0.5191113 -0.5105808 -0.5105808 :EIG00026: -0.4260385 -0.2542934 -0.1731069 0.2467189 0.2830723 :EIG00031: 0.2856711 0.3035276 0.3035276 0.3387187 0.3387187 :EIG00036: 0.3439550 0.3946795 0.4135382 0.4135382 0.4140597 :EIG00041: 0.4140597 0.4921103 0.5301758 0.5306908 0.5575348 :EIG00046: 0.5575348 0.5725842 0.6798253 0.7548283 0.7548283 :EIG00051: 0.7580817 0.7830871 0.8341254 0.8355471 0.8365060 :EIG00056: 0.8476373 0.8476373 0.8566816 0.8566816 0.8584600 :EIG00061: 0.8619446 0.8664320 0.8664320 0.8737796 0.8822885 :EIG00066: 0.8822885 0.8997176 0.9360007 0.9628522 0.9929258 :EIG00071: 1.0101956 1.0600069 1.0797124 1.0869694 1.0869694 :EIG00076: 1.1075423 1.1075423 1.1827916 1.2506599 1.2506599 :EIG00081: 1.2673753 1.3575471 1.4378183 1.4616514 1.4616514 :EIG00086: 1.5270988 1.5308512 1.5705594 1.5767837 1.5767837 :EIG00091: 1.6784473 1.6784473 1.6931093 1.7609210 1.8689630 :EIG00096: 1.9086448 1.9086448 1.9480355 1.9673901 1.9673901 :EIG00101: 1.9685304 1.9909527 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370342 0.421646 2.00000000 :BAN00039: 39 0.378908 0.441436 2.00000000 :BAN00040: 40 0.401042 0.443254 2.00000000 :BAN00041: 41 0.413556 0.460450 2.00000000 :BAN00042: 42 0.442505 0.496552 2.00000000 :BAN00043: 43 0.452454 0.530178 2.00000000 :BAN00044: 44 0.460576 0.547998 1.98174168 :BAN00045: 45 0.496545 0.559026 1.93235085 :BAN00046: 46 0.498493 0.559026 1.90558281 :BAN00047: 47 0.516257 0.658557 0.09587873 :BAN00048: 48 0.519825 0.681910 0.08444594 :BAN00049: 49 0.595587 0.754828 0.00000000 :BAN00050: 50 0.596043 0.754828 0.00000000 :BAN00051: 51 0.744276 0.834987 0.00000000 :BAN00052: 52 0.783087 0.836194 0.00000000 :BAN00053: 53 0.821875 0.841592 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1985 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1266 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.905450 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600110.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906195 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209774 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499231 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381415 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836732151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241702088 Ry :2S 001: 2S -59.165113144 Ry :2PP001: 2P* -50.867423316 Ry :2P 001: 2P -49.949991964 Ry :3S 001: 3S -5.833785834 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.036 0.000 0.000 -585.036 :1S 002: 1S -860.074078762 Ry :2S 002: 2S -108.206301600 Ry :2PP002: 2P* -96.562881418 Ry :2P 002: 2P -93.875593782 Ry :3S 002: 3S -12.963118733 Ry :3PP002: 3P* -9.052075344 Ry :3P 002: 3P -8.683023511 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545763722 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.073 0.000 0.000 -763.073 :1S 004: 1S -2844.676114747 Ry :2S 004: 2S -451.660282402 Ry :2PP004: 2P* -425.874590855 Ry :2P 004: 2P -395.509237905 Ry :3S 004: 3S -95.665077441 Ry :3PP004: 3P* -84.799120874 Ry :3P 004: 3P -78.880632054 Ry :3DD004: 3D* -59.858802919 Ry :3D 004: 3D -58.592643146 Ry :4S 004: 4S -18.370932790 Ry :4PP004: 4P* -14.374122516 Ry :4P 004: 4P -13.116358774 Ry :4DD004: 4D* -6.567938449 Ry :4D 004: 4D -6.349822973 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841716 0.000000 14883.133105 14888.974821 :RTO002: 2 39.262748 0.000000 34991.574059 35030.836807 :RTO003: 3 15.200809 0.000000 304.050011 319.250820 :RTO004: 4 321.197496 0.000000 350518.816522 350840.014018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4164447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0455375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214404 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213550 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004988 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000658 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001617 :DIS : CHARGE DISTANCE ( 0.0011789 for atom 1 spin 1) 0.0004763 :BIG check (qbig,qrms,qtot) 0.393D-03 0.457D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.586D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.358D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.205D+01 :INFO : Block 5 0.167D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 1.0107 Expected 0.0391 Next 0.0352 All 1.0117 :INFO : Bounds 0.491D-01 0.200D+00 0.284D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.127 RED 1.011 PRED 0.039 NEXT 0.035 :INFO : DMIXM and Projections 0.491D-01 0.352D-01 :DIRP : |BROYD|= 0.969D-04 |PRATT|= 0.129D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.254D-03 |PRATT|= 0.559D-03 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233717 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213556 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.217 0.000 0.000 155.217 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.217 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.84822 *10**21 V / m**2 V20 TOT/SRF= 0.73458 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42411 0.00000 0.00000 -0.42411 0.00000 0.00000 0.00000 -0.42411 0.00000 0.00000 -0.42411 0.00000 0.00000 0.00000 0.84822 0.00000 0.00000 0.84822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94365 *10**21 V / m**2 V20 TOT/SRF= -1.68325 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97182 0.00000 0.00000 0.97182 0.00000 0.00000 0.00000 0.97182 0.00000 0.00000 0.97182 0.00000 0.00000 0.00000 -1.94365 0.00000 0.00000 -1.94365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07824 *10**21 V / m**2 V20 TOT/SRF= 0.93378 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 -0.53912 0.00000 0.00000 -0.53912 0.00000 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89466E-01 :EFG004: EFG = 3.37911 *10**21 V / m**2 V20 TOT/SRF= 2.92639 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68955 0.00000 0.00000 -1.68955 0.00000 0.00000 0.00000 -1.68955 0.00000 0.00000 -1.68955 0.00000 0.00000 0.00000 3.37911 0.00000 0.00000 3.37911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.107 0.000 0.000 740.107 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.436 0.000 0.000 884.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216099E-02 :DEN : DENSITY INTEGRALS = -19163.389903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04886 -0.28829 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449227 -3.3449227 -3.3408177 -3.3408177 -3.3350540 :EIG00006: -3.3341818 -1.9699288 -1.9696866 -1.9691052 -1.9691052 :EIG00011: -1.9690483 -1.9690483 -1.9689425 -1.9689226 -1.9680663 :EIG00016: -1.9680209 -1.7318355 -1.7151634 -0.7947306 -0.6966629 :EIG00021: -0.5456513 -0.5456513 -0.5191170 -0.5105881 -0.5105881 :EIG00026: -0.4260437 -0.2542887 -0.1731044 0.2467163 0.2830774 :EIG00031: 0.2856642 0.3035213 0.3035213 0.3387260 0.3387260 :EIG00036: 0.3439604 0.3946935 0.4135336 0.4135336 0.4140671 :EIG00041: 0.4140671 0.4921209 0.5301891 0.5306981 0.5575453 :EIG00046: 0.5575453 0.5725976 0.6798249 0.7548320 0.7548320 :EIG00051: 0.7580793 0.7830822 0.8341179 0.8355536 0.8365064 :EIG00056: 0.8476299 0.8476299 0.8566749 0.8566749 0.8584527 :EIG00061: 0.8619395 0.8664253 0.8664253 0.8737729 0.8822811 :EIG00066: 0.8822811 0.8997107 0.9359968 0.9628471 0.9929228 :EIG00071: 1.0101886 1.0600097 1.0797095 1.0869697 1.0869697 :EIG00076: 1.1075398 1.1075398 1.1827890 1.2506586 1.2506586 :EIG00081: 1.2673736 1.3575481 1.4378194 1.4616509 1.4616509 :EIG00086: 1.5271041 1.5308473 1.5705628 1.5767871 1.5767871 :EIG00091: 1.6784440 1.6784440 1.6931161 1.7609212 1.8689640 :EIG00096: 1.9086463 1.9086463 1.9480331 1.9673892 1.9673892 :EIG00101: 1.9685287 1.9909514 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370347 0.421653 2.00000000 :BAN00039: 39 0.378917 0.441446 2.00000000 :BAN00040: 40 0.401037 0.443265 2.00000000 :BAN00041: 41 0.413551 0.460463 2.00000000 :BAN00042: 42 0.442517 0.496563 2.00000000 :BAN00043: 43 0.452457 0.530192 2.00000000 :BAN00044: 44 0.460578 0.548004 1.98174502 :BAN00045: 45 0.496558 0.559036 1.93231277 :BAN00046: 46 0.498505 0.559036 1.90561095 :BAN00047: 47 0.516266 0.658562 0.09588035 :BAN00048: 48 0.519836 0.681911 0.08445091 :BAN00049: 49 0.595599 0.754832 0.00000000 :BAN00050: 50 0.596055 0.754832 0.00000000 :BAN00051: 51 0.744279 0.834981 0.00000000 :BAN00052: 52 0.783082 0.836186 0.00000000 :BAN00053: 53 0.821869 0.841584 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63167 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1984 0.0260 2.1175 4.3041 0.0000 1.3105 1.2879 1.1599 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3960 6.1265 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.905727 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600210.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5875 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906572 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421446 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209771 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499246 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1569 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.381078 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836588329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241703592 Ry :2S 001: 2S -59.165110646 Ry :2PP001: 2P* -50.867421458 Ry :2P 001: 2P -49.949990047 Ry :3S 001: 3S -5.833773562 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.967 0.000 0.000 -584.967 :1S 002: 1S -860.074081484 Ry :2S 002: 2S -108.206303782 Ry :2PP002: 2P* -96.562883664 Ry :2P 002: 2P -93.875596019 Ry :3S 002: 3S -12.963120612 Ry :3PP002: 3P* -9.052077199 Ry :3P 002: 3P -8.683025354 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545769610 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.047 0.000 0.000 -763.047 :1S 004: 1S -2844.676121644 Ry :2S 004: 2S -451.660289407 Ry :2PP004: 2P* -425.874597837 Ry :2P 004: 2P -395.509244895 Ry :3S 004: 3S -95.665084651 Ry :3PP004: 3P* -84.799128075 Ry :3P 004: 3P -78.880639265 Ry :3DD004: 3D* -59.858810102 Ry :3D 004: 3D -58.592650332 Ry :4S 004: 4S -18.370940124 Ry :4PP004: 4P* -14.374129847 Ry :4P 004: 4P -13.116366103 Ry :4DD004: 4D* -6.567945764 Ry :4D 004: 4D -6.349830286 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841621 0.000000 14883.133220 14888.974840 :RTO002: 2 39.262773 0.000000 34991.574066 35030.836839 :RTO003: 3 15.200808 0.000000 304.050010 319.250818 :RTO004: 4 321.197624 0.000000 350518.816317 350840.013941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4165401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0454418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214465 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233717 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213556 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005302 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000698 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001741 :DIS : CHARGE DISTANCE ( 0.0012594 for atom 1 spin 1) 0.0005084 :BIG check (qbig,qrms,qtot) 0.420D-03 0.488D-03 0.508D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10924 DISTAN 0.620D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.382D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.983D+00 :INFO : Block 4 0.204D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 1.0622 Expected 0.0352 Next 0.0298 All 1.0657 :INFO : Bounds 0.461D-01 0.200D+00 0.336D+01 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 4.046 RED 1.062 PRED 0.035 NEXT 0.030 :INFO : DMIXM and Projections 0.461D-01 0.298D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.126D-03 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.280D-03 |PRATT|= 0.558D-03 ANGLE= 108.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233618 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213558 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.140 0.000 0.000 155.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.389 0.000 0.000 121.389 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.389 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.389000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.84853 *10**21 V / m**2 V20 TOT/SRF= 0.73485 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42427 0.00000 0.00000 -0.42427 0.00000 0.00000 0.00000 -0.42427 0.00000 0.00000 -0.42427 0.00000 0.00000 0.00000 0.84853 0.00000 0.00000 0.84853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94367 *10**21 V / m**2 V20 TOT/SRF= -1.68327 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97184 0.00000 0.00000 0.97184 0.00000 0.00000 0.00000 0.97184 0.00000 0.00000 0.97184 0.00000 0.00000 0.00000 -1.94367 0.00000 0.00000 -1.94367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07812 *10**21 V / m**2 V20 TOT/SRF= 0.93368 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53906 0.00000 0.00000 -0.53906 0.00000 0.00000 0.00000 -0.53906 0.00000 0.00000 -0.53906 0.00000 0.00000 0.00000 1.07812 0.00000 0.00000 1.07812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89459E-01 :EFG004: EFG = 3.37792 *10**21 V / m**2 V20 TOT/SRF= 2.92536 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68896 0.00000 0.00000 -1.68896 0.00000 0.00000 0.00000 -1.68896 0.00000 0.00000 -1.68896 0.00000 0.00000 0.00000 3.37792 0.00000 0.00000 3.37792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.974 0.000 0.000 739.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.411 0.000 0.000 884.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582418E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216104E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216104E-02 :DEN : DENSITY INTEGRALS = -19163.389319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28827 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04884 -0.28827 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449089 -3.3449089 -3.3408039 -3.3408039 -3.3350404 :EIG00006: -3.3341683 -1.9699309 -1.9696887 -1.9691072 -1.9691072 :EIG00011: -1.9690503 -1.9690503 -1.9689446 -1.9689247 -1.9680683 :EIG00016: -1.9680229 -1.7318428 -1.7151707 -0.7947377 -0.6966704 :EIG00021: -0.5456589 -0.5456589 -0.5191230 -0.5105957 -0.5105957 :EIG00026: -0.4260492 -0.2542840 -0.1731020 0.2467134 0.2830828 :EIG00031: 0.2856567 0.3035145 0.3035145 0.3387339 0.3387339 :EIG00036: 0.3439661 0.3947086 0.4135285 0.4135285 0.4140750 :EIG00041: 0.4140750 0.4921325 0.5302036 0.5307062 0.5575566 :EIG00046: 0.5575566 0.5726121 0.6798244 0.7548360 0.7548360 :EIG00051: 0.7580769 0.7830771 0.8341100 0.8355605 0.8365068 :EIG00056: 0.8476220 0.8476220 0.8566679 0.8566679 0.8584450 :EIG00061: 0.8619343 0.8664182 0.8664182 0.8737658 0.8822733 :EIG00066: 0.8822733 0.8997035 0.9359928 0.9628417 0.9929196 :EIG00071: 1.0101811 1.0600126 1.0797064 1.0869700 1.0869700 :EIG00076: 1.1075371 1.1075371 1.1827863 1.2506572 1.2506572 :EIG00081: 1.2673717 1.3575492 1.4378206 1.4616505 1.4616505 :EIG00086: 1.5271097 1.5308432 1.5705664 1.5767908 1.5767908 :EIG00091: 1.6784404 1.6784404 1.6931232 1.7609214 1.8689649 :EIG00096: 1.9086480 1.9086480 1.9480305 1.9673884 1.9673884 :EIG00101: 1.9685270 1.9909501 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370352 0.421661 2.00000000 :BAN00039: 39 0.378927 0.441457 2.00000000 :BAN00040: 40 0.401031 0.443278 2.00000000 :BAN00041: 41 0.413546 0.460477 2.00000000 :BAN00042: 42 0.442529 0.496575 2.00000000 :BAN00043: 43 0.452460 0.530206 2.00000000 :BAN00044: 44 0.460581 0.548010 1.98174847 :BAN00045: 45 0.496572 0.559047 1.93230133 :BAN00046: 46 0.498517 0.559047 1.90561143 :BAN00047: 47 0.516276 0.658567 0.09588225 :BAN00048: 48 0.519848 0.681912 0.08445653 :BAN00049: 49 0.595611 0.754836 0.00000000 :BAN00050: 50 0.596067 0.754836 0.00000000 :BAN00051: 51 0.744283 0.834974 0.00000000 :BAN00052: 52 0.783077 0.836179 0.00000000 :BAN00053: 53 0.821864 0.841577 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63168 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1983 0.0260 2.1175 4.3041 0.0000 1.3104 1.2879 1.1599 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1264 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.906084 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600210.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5876 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.906972 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421454 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209768 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499262 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3255 0.1569 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.380715 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836436379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241704650 Ry :2S 001: 2S -59.165107548 Ry :2PP001: 2P* -50.867419028 Ry :2P 001: 2P -49.949987556 Ry :3S 001: 3S -5.833760153 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.908 0.000 0.000 -584.908 :1S 002: 1S -860.074084586 Ry :2S 002: 2S -108.206306302 Ry :2PP002: 2P* -96.562886251 Ry :2P 002: 2P -93.875598597 Ry :3S 002: 3S -12.963122890 Ry :3PP002: 3P* -9.052079452 Ry :3P 002: 3P -8.683027595 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776647 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.022 0.000 0.000 -763.022 :1S 004: 1S -2844.676128788 Ry :2S 004: 2S -451.660296664 Ry :2PP004: 2P* -425.874605069 Ry :2P 004: 2P -395.509252137 Ry :3S 004: 3S -95.665092124 Ry :3PP004: 3P* -84.799135538 Ry :3P 004: 3P -78.880646738 Ry :3DD004: 3D* -59.858817547 Ry :3D 004: 3D -58.592657780 Ry :4S 004: 4S -18.370947740 Ry :4PP004: 4P* -14.374137461 Ry :4P 004: 4P -13.116373716 Ry :4DD004: 4D* -6.567953366 Ry :4D 004: 4D -6.349837888 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841518 0.000000 14883.133344 14888.974862 :RTO002: 2 39.262806 0.000000 34991.574072 35030.836878 :RTO003: 3 15.200810 0.000000 304.050009 319.250819 :RTO004: 4 321.197752 0.000000 350518.816118 350840.013869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0453372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214542 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233618 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213558 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000755 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001869 :DIS : CHARGE DISTANCE ( 0.0013479 for atom 1 spin 1) 0.0005439 :BIG check (qbig,qrms,qtot) 0.449D-03 0.522D-03 0.544D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10926 DISTAN 0.659D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.959D+00 :INFO : Block 4 0.203D+01 :INFO : Block 5 0.161D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 1.0656 Expected 0.0298 Next 0.0262 All 1.0683 :INFO : Bounds 0.431D-01 0.200D+00 0.382D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 1.066 PRED 0.030 NEXT 0.026 :INFO : DMIXM and Projections 0.431D-01 0.262D-01 :DIRP : |BROYD|= 0.589D-04 |PRATT|= 0.123D-03 ANGLE= 149.1 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.558D-03 ANGLE= 111.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.066 0.000 0.000 155.066 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.389 0.000 0.000 121.389 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.066 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.389 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.389000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55286E+00 :EFG001: EFG = 0.84874 *10**21 V / m**2 V20 TOT/SRF= 0.73503 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42437 0.00000 0.00000 -0.42437 0.00000 0.00000 0.00000 -0.42437 0.00000 0.00000 -0.42437 0.00000 0.00000 0.00000 0.84874 0.00000 0.00000 0.84874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94380 *10**21 V / m**2 V20 TOT/SRF= -1.68338 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97190 0.00000 0.00000 0.97190 0.00000 0.00000 0.00000 0.97190 0.00000 0.00000 0.97190 0.00000 0.00000 0.00000 -1.94380 0.00000 0.00000 -1.94380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07805 *10**21 V / m**2 V20 TOT/SRF= 0.93362 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53903 0.00000 0.00000 -0.53903 0.00000 0.00000 0.00000 -0.53903 0.00000 0.00000 -0.53903 0.00000 0.00000 0.00000 1.07805 0.00000 0.00000 1.07805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89456E-01 :EFG004: EFG = 3.37726 *10**21 V / m**2 V20 TOT/SRF= 2.92479 0.01170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68863 0.00000 0.00000 -1.68863 0.00000 0.00000 0.00000 -1.68863 0.00000 0.00000 -1.68863 0.00000 0.00000 0.00000 3.37726 0.00000 0.00000 3.37726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.946 0.000 0.000 739.946 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.398 0.000 0.000 884.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653621E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653621E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216105E-02 :DEN : DENSITY INTEGRALS = -19163.389103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04883 -0.28826 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449025 -3.3449025 -3.3407975 -3.3407975 -3.3350340 :EIG00006: -3.3341618 -1.9699323 -1.9696901 -1.9691084 -1.9691084 :EIG00011: -1.9690516 -1.9690516 -1.9689460 -1.9689261 -1.9680695 :EIG00016: -1.9680241 -1.7318457 -1.7151736 -0.7947408 -0.6966739 :EIG00021: -0.5456620 -0.5456620 -0.5191254 -0.5105987 -0.5105987 :EIG00026: -0.4260515 -0.2542822 -0.1731012 0.2467120 0.2830852 :EIG00031: 0.2856533 0.3035115 0.3035115 0.3387373 0.3387373 :EIG00036: 0.3439686 0.3947153 0.4135262 0.4135262 0.4140783 :EIG00041: 0.4140783 0.4921379 0.5302101 0.5307100 0.5575617 :EIG00046: 0.5575617 0.5726187 0.6798242 0.7548378 0.7548378 :EIG00051: 0.7580760 0.7830750 0.8341069 0.8355635 0.8365069 :EIG00056: 0.8476190 0.8476190 0.8566651 0.8566651 0.8584419 :EIG00061: 0.8619322 0.8664155 0.8664155 0.8737631 0.8822702 :EIG00066: 0.8822702 0.8997005 0.9359913 0.9628395 0.9929184 :EIG00071: 1.0101781 1.0600139 1.0797051 1.0869701 1.0869701 :EIG00076: 1.1075360 1.1075360 1.1827852 1.2506565 1.2506565 :EIG00081: 1.2673708 1.3575496 1.4378210 1.4616502 1.4616502 :EIG00086: 1.5271121 1.5308416 1.5705677 1.5767924 1.5767924 :EIG00091: 1.6784388 1.6784388 1.6931262 1.7609215 1.8689654 :EIG00096: 1.9086486 1.9086486 1.9480294 1.9673879 1.9673879 :EIG00101: 1.9685262 1.9909496 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370354 0.421664 2.00000000 :BAN00039: 39 0.378931 0.441462 2.00000000 :BAN00040: 40 0.401028 0.443283 2.00000000 :BAN00041: 41 0.413544 0.460484 2.00000000 :BAN00042: 42 0.442535 0.496580 2.00000000 :BAN00043: 43 0.452461 0.530213 2.00000000 :BAN00044: 44 0.460582 0.548013 1.98174982 :BAN00045: 45 0.496579 0.559052 1.93229616 :BAN00046: 46 0.498523 0.559052 1.90561139 :BAN00047: 47 0.516280 0.658569 0.09588326 :BAN00048: 48 0.519853 0.681912 0.08445937 :BAN00049: 49 0.595617 0.754838 0.00000000 :BAN00050: 50 0.596073 0.754838 0.00000000 :BAN00051: 51 0.744284 0.834971 0.00000000 :BAN00052: 52 0.783075 0.836176 0.00000000 :BAN00053: 53 0.821862 0.841574 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04206 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63169 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.046133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4217 6.1982 0.0260 2.1175 4.3041 0.0000 1.3104 1.2879 1.1599 2.4400 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3597 0.3961 6.1264 0.4818 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.906294 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.600210.0180 0.0103 0.5393 1.0609 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3907 1.5876 0.3956 0.0571 0.4687 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.907142 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421459 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4964 0.0451 0.0128 1.4814 3.0150 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209768 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499269 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3841 0.1630 1.6797 3.3657 0.0000 0.0460 0.0505 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1569 0.3534 :VZZ004: EFG INSIDE SPHERE 4 = 3.380550 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836370089 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241704088 Ry :2S 001: 2S -59.165105445 Ry :2PP001: 2P* -50.867417179 Ry :2P 001: 2P -49.949985683 Ry :3S 001: 3S -5.833753851 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.902 0.000 0.000 -584.902 :1S 002: 1S -860.074086091 Ry :2S 002: 2S -108.206307585 Ry :2PP002: 2P* -96.562887552 Ry :2P 002: 2P -93.875599896 Ry :3S 002: 3S -12.963124290 Ry :3PP002: 3P* -9.052080843 Ry :3P 002: 3P -8.683028986 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780627 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.010 0.000 0.000 -763.010 :1S 004: 1S -2844.676131572 Ry :2S 004: 2S -451.660299488 Ry :2PP004: 2P* -425.874607886 Ry :2P 004: 2P -395.509254956 Ry :3S 004: 3S -95.665095008 Ry :3PP004: 3P* -84.799138419 Ry :3P 004: 3P -78.880649622 Ry :3DD004: 3D* -59.858820423 Ry :3D 004: 3D -58.592660657 Ry :4S 004: 4S -18.370950672 Ry :4PP004: 4P* -14.374140392 Ry :4P 004: 4P -13.116376648 Ry :4DD004: 4D* -6.567956298 Ry :4D 004: 4D -6.349840819 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841472 0.000000 14883.133405 14888.974878 :RTO002: 2 39.262829 0.000000 34991.574075 35030.836904 :RTO003: 3 15.200813 0.000000 304.050009 319.250823 :RTO004: 4 321.197795 0.000000 350518.816086 350840.013881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4166904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0452880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8239994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214589 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4967581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213554 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000796 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001918 :DIS : CHARGE DISTANCE ( 0.0013901 for atom 1 spin 1) 0.0005611 :BIG check (qbig,qrms,qtot) 0.463D-03 0.538D-03 0.561D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10928 DISTAN 0.679D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.421D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.959D+00 :INFO : Block 4 0.218D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 1.0310 Expected 0.0262 Next 0.0744 All 1.0313 :INFO : Bounds 0.418D-01 0.200D+00 0.134D+01 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 4.156 RED 1.031 PRED 0.026 NEXT 0.074 :INFO : DMIXM and Projections 0.418D-01 0.744D-01 :DIRP : |BROYD|= 0.197D-02 |PRATT|= 0.129D-03 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.445D-02 |PRATT|= 0.559D-03 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213607 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.044 0.000 0.000 155.044 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.044 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.044000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.84245 *10**21 V / m**2 V20 TOT/SRF= 0.72958 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42123 0.00000 0.00000 -0.42123 0.00000 0.00000 0.00000 -0.42123 0.00000 0.00000 -0.42123 0.00000 0.00000 0.00000 0.84245 0.00000 0.00000 0.84245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94041 *10**21 V / m**2 V20 TOT/SRF= -1.68045 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97021 0.00000 0.00000 0.97021 0.00000 0.00000 0.00000 0.97021 0.00000 0.00000 0.97021 0.00000 0.00000 0.00000 -1.94041 0.00000 0.00000 -1.94041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.08014 *10**21 V / m**2 V20 TOT/SRF= 0.93543 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 1.08014 0.00000 0.00000 1.08014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89554E-01 :EFG004: EFG = 3.39831 *10**21 V / m**2 V20 TOT/SRF= 2.94302 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69915 0.00000 0.00000 -1.69915 0.00000 0.00000 0.00000 -1.69915 0.00000 0.00000 -1.69915 0.00000 0.00000 0.00000 3.39831 0.00000 0.00000 3.39831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.110 0.000 0.000 741.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.811 0.000 0.000 884.811 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581664E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653975E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216047E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216047E-02 :DEN : DENSITY INTEGRALS = -19163.396859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19780 -0.83430 v5,v5c,v5x -1.04914 -0.28854 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451146 -3.3451146 -3.3410096 -3.3410096 -3.3352479 :EIG00006: -3.3343758 -1.9698886 -1.9696464 -1.9690682 -1.9690682 :EIG00011: -1.9690113 -1.9690113 -1.9689017 -1.9688818 -1.9680303 :EIG00016: -1.9679849 -1.7317451 -1.7150734 -0.7946374 -0.6965626 :EIG00021: -0.5455563 -0.5455563 -0.5190439 -0.5104931 -0.5104931 :EIG00026: -0.4259736 -0.2543435 -0.1731283 0.2467546 0.2830057 :EIG00031: 0.2857634 0.3036108 0.3036108 0.3386215 0.3386215 :EIG00036: 0.3438844 0.3944909 0.4136006 0.4136006 0.4139657 :EIG00041: 0.4139657 0.4919592 0.5299923 0.5305836 0.5573912 :EIG00046: 0.5573912 0.5723995 0.6798318 0.7547779 0.7547779 :EIG00051: 0.7581086 0.7831473 0.8342144 0.8354622 0.8365034 :EIG00056: 0.8477264 0.8477264 0.8567611 0.8567611 0.8585480 :EIG00061: 0.8620039 0.8665113 0.8665113 0.8738586 0.8823769 :EIG00066: 0.8823769 0.8998025 0.9360440 0.9629139 0.9929620 :EIG00071: 1.0102813 1.0599705 1.0797485 1.0869665 1.0869665 :EIG00076: 1.1075745 1.1075745 1.1828223 1.2506780 1.2506780 :EIG00081: 1.2673980 1.3575354 1.4378054 1.4616575 1.4616575 :EIG00086: 1.5270326 1.5308978 1.5705213 1.5767392 1.5767392 :EIG00091: 1.6784901 1.6784901 1.6930258 1.7609180 1.8689512 :EIG00096: 1.9086263 1.9086263 1.9480662 1.9674015 1.9674015 :EIG00101: 1.9685523 1.9909655 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421666 2.00000000 :BAN00039: 39 0.378791 0.441292 2.00000000 :BAN00040: 40 0.401111 0.443095 2.00000000 :BAN00041: 41 0.413620 0.460272 2.00000000 :BAN00042: 42 0.442346 0.496397 2.00000000 :BAN00043: 43 0.452419 0.529995 2.00000000 :BAN00044: 44 0.460548 0.547912 1.98170411 :BAN00045: 45 0.496364 0.558887 1.93247004 :BAN00046: 46 0.498334 0.558887 1.90561054 :BAN00047: 47 0.516131 0.658493 0.09584987 :BAN00048: 48 0.519674 0.681902 0.08436544 :BAN00049: 49 0.595422 0.754778 0.00000000 :BAN00050: 50 0.595879 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835065 0.00000000 :BAN00052: 52 0.783147 0.836282 0.00000000 :BAN00053: 53 0.821940 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1997 0.0260 2.1175 4.3042 0.0000 1.3107 1.2882 1.1600 2.4409 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3598 0.3960 6.1278 0.4817 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.899347 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0179 0.0103 0.5391 1.0606 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3906 1.5871 0.3956 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.901390 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209767 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3255 0.1568 0.3533 :VZZ004: EFG INSIDE SPHERE 4 = 3.386015 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838620748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7081237531 = 26.2074990346 sum_i Sigma_oo(i)*n(i)/2= 82.0928239939 *n/2= 82.0351063989 :EORB -0.636054772964 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241716544 Ry :2S 001: 2S -59.165171526 Ry :2PP001: 2P* -50.867474483 Ry :2P 001: 2P -49.950043795 Ry :3S 001: 3S -5.833962532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.247 0.000 0.000 -585.247 :1S 002: 1S -860.074034473 Ry :2S 002: 2S -108.206264007 Ry :2PP002: 2P* -96.562843192 Ry :2P 002: 2P -93.875555647 Ry :3S 002: 3S -12.963079483 Ry :3PP002: 3P* -9.052036351 Ry :3P 002: 3P -8.682984568 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545661719 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.388 0.000 0.000 -763.388 :1S 004: 1S -2844.676032575 Ry :2S 004: 2S -451.660199243 Ry :2PP004: 2P* -425.874507889 Ry :2P 004: 2P -395.509154868 Ry :3S 004: 3S -95.664992734 Ry :3PP004: 3P* -84.799036241 Ry :3P 004: 3P -78.880547347 Ry :3DD004: 3D* -59.858718409 Ry :3D 004: 3D -58.592558611 Ry :4S 004: 4S -18.370847248 Ry :4PP004: 4P* -14.374037007 Ry :4P 004: 4P -13.116273288 Ry :4DD004: 4D* -6.567853070 Ry :4D 004: 4D -6.349737606 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842996 0.000000 14883.131410 14888.974406 :RTO002: 2 39.262109 0.000000 34991.573954 35030.836063 :RTO003: 3 15.200739 0.000000 304.050003 319.250743 :RTO004: 4 321.196153 0.000000 350518.817509 350840.013662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213215 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213607 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000139 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000377 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0000577 for atom 1 spin 1) 0.0000322 :BIG check (qbig,qrms,qtot) 0.192D-04 0.258D-04 0.322D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.817D-04 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.269D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.996D+00 :INFO : Block 4 0.169D+01 :INFO : Block 5 0.157D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.0963 Expected 0.0744 Next 0.9916 All 0.0678 :INFO : Bounds 0.837D-01 0.200D+00 0.101D+00 0.837D-01 :DIRM : MEMORY 8/8 RESCALE 3.980 RED 0.096 PRED 0.074 NEXT 0.992 :INFO : DMIXM and Projections 0.837D-01 0.992D+00 :DIRP : |BROYD|= 0.450D-04 |PRATT|= 0.296D-04 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.756D-04 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.435726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.863 0.000 0.000 155.863 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.423 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.863 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.423000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.84200 *10**21 V / m**2 V20 TOT/SRF= 0.72919 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42100 0.00000 0.00000 -0.42100 0.00000 0.00000 0.00000 -0.42100 0.00000 0.00000 -0.42100 0.00000 0.00000 0.00000 0.84200 0.00000 0.00000 0.84200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93977 *10**21 V / m**2 V20 TOT/SRF= -1.67989 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96989 0.00000 0.00000 0.96989 0.00000 0.00000 0.00000 0.96989 0.00000 0.00000 0.96989 0.00000 0.00000 0.00000 -1.93977 0.00000 0.00000 -1.93977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.08014 *10**21 V / m**2 V20 TOT/SRF= 0.93543 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 1.08014 0.00000 0.00000 1.08014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89554E-01 :EFG004: EFG = 3.39829 *10**21 V / m**2 V20 TOT/SRF= 2.94301 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69915 0.00000 0.00000 -1.69915 0.00000 0.00000 0.00000 -1.69915 0.00000 0.00000 -1.69915 0.00000 0.00000 0.00000 3.39829 0.00000 0.00000 3.39829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.109 0.000 0.000 741.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.791 0.000 0.000 884.791 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653946E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653946E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216042E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216042E-02 :DEN : DENSITY INTEGRALS = -19163.396907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28854 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19780 -0.83430 v5,v5c,v5x -1.04913 -0.28854 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451155 -3.3451155 -3.3410105 -3.3410105 -3.3352485 :EIG00006: -3.3343764 -1.9698887 -1.9696465 -1.9690685 -1.9690685 :EIG00011: -1.9690116 -1.9690116 -1.9689017 -1.9688818 -1.9680306 :EIG00016: -1.9679852 -1.7317447 -1.7150729 -0.7946395 -0.6965658 :EIG00021: -0.5455561 -0.5455561 -0.5190436 -0.5104927 -0.5104927 :EIG00026: -0.4259742 -0.2543434 -0.1731282 0.2467532 0.2830057 :EIG00031: 0.2857612 0.3036087 0.3036087 0.3386213 0.3386213 :EIG00036: 0.3438837 0.3944905 0.4135981 0.4135981 0.4139657 :EIG00041: 0.4139657 0.4919587 0.5299917 0.5305831 0.5573910 :EIG00046: 0.5573910 0.5723988 0.6798313 0.7547776 0.7547776 :EIG00051: 0.7581089 0.7831478 0.8342150 0.8354618 0.8365033 :EIG00056: 0.8477274 0.8477274 0.8567620 0.8567620 0.8585490 :EIG00061: 0.8620046 0.8665122 0.8665122 0.8738593 0.8823779 :EIG00066: 0.8823779 0.8998025 0.9360447 0.9629138 0.9929622 :EIG00071: 1.0102814 1.0599706 1.0797479 1.0869664 1.0869664 :EIG00076: 1.1075744 1.1075744 1.1828215 1.2506776 1.2506776 :EIG00081: 1.2673975 1.3575357 1.4378055 1.4616575 1.4616575 :EIG00086: 1.5270326 1.5308970 1.5705216 1.5767393 1.5767393 :EIG00091: 1.6784893 1.6784893 1.6930256 1.7609183 1.8689507 :EIG00096: 1.9086264 1.9086264 1.9480666 1.9674011 1.9674011 :EIG00101: 1.9685523 1.9909652 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421664 2.00000000 :BAN00039: 39 0.378791 0.441291 2.00000000 :BAN00040: 40 0.401109 0.443095 2.00000000 :BAN00041: 41 0.413618 0.460271 2.00000000 :BAN00042: 42 0.442346 0.496397 2.00000000 :BAN00043: 43 0.452419 0.529994 2.00000000 :BAN00044: 44 0.460548 0.547911 1.98170446 :BAN00045: 45 0.496363 0.558887 1.93246992 :BAN00046: 46 0.498334 0.558887 1.90561094 :BAN00047: 47 0.516131 0.658492 0.09584952 :BAN00048: 48 0.519673 0.681901 0.08436516 :BAN00049: 49 0.595422 0.754778 0.00000000 :BAN00050: 50 0.595878 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835065 0.00000000 :BAN00052: 52 0.783148 0.836283 0.00000000 :BAN00053: 53 0.821941 0.841677 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4426 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949029 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906518 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421266 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207847 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498899 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369727 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841164953 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241720846 Ry :2S 001: 2S -59.165174394 Ry :2PP001: 2P* -50.867477546 Ry :2P 001: 2P -49.950046841 Ry :3S 001: 3S -5.833963387 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.239 0.000 0.000 -585.239 :1S 002: 1S -860.074034747 Ry :2S 002: 2S -108.206264271 Ry :2PP002: 2P* -96.562843458 Ry :2P 002: 2P -93.875555912 Ry :3S 002: 3S -12.963079698 Ry :3PP002: 3P* -9.052036557 Ry :3P 002: 3P -8.682984769 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545668094 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.364 0.000 0.000 -763.364 :1S 004: 1S -2844.676029381 Ry :2S 004: 2S -451.660196256 Ry :2PP004: 2P* -425.874504853 Ry :2P 004: 2P -395.509151850 Ry :3S 004: 3S -95.664990277 Ry :3PP004: 3P* -84.799033757 Ry :3P 004: 3P -78.880544895 Ry :3DD004: 3D* -59.858715875 Ry :3D 004: 3D -58.592556086 Ry :4S 004: 4S -18.370845634 Ry :4PP004: 4P* -14.374035428 Ry :4P 004: 4P -13.116271759 Ry :4DD004: 4D* -6.567851637 Ry :4D 004: 4D -6.349736189 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843540 0.000000 14883.131350 14888.974890 :RTO002: 2 39.259687 0.000000 34991.573889 35030.833577 :RTO003: 3 15.200729 0.000000 304.050005 319.250734 :RTO004: 4 321.194911 0.000000 350518.817158 350840.012069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212656 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000754 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000869 :DIS : CHARGE DISTANCE ( 0.0006729 for atom 1 spin 1) 0.0002783 :BIG check (qbig,qrms,qtot) 0.224D-03 0.261D-03 0.278D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10881 DISTAN 0.681D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.320D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.168D+01 :INFO : Block 5 0.159D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 10.2772 Expected 0.9916 Next 0.0863 All 11.4398 :INFO : Bounds 0.418D-01 0.200D+00 0.116D+01 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 3.930 RED 10.277 PRED 0.992 NEXT 0.086 :INFO : DMIXM and Projections 0.418D-01 0.863D-01 :DIRP : |BROYD|= 0.288D-04 |PRATT|= 0.122D-03 ANGLE= 91.5 DEGREES :DIRB : |BROYD|= 0.719D-04 |PRATT|= 0.432D-03 ANGLE= 113.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469224 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213592 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.870 0.000 0.000 155.870 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.427 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.870 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.870000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.427000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.84230 *10**21 V / m**2 V20 TOT/SRF= 0.72945 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42115 0.00000 0.00000 -0.42115 0.00000 0.00000 0.00000 -0.42115 0.00000 0.00000 -0.42115 0.00000 0.00000 0.00000 0.84230 0.00000 0.00000 0.84230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94018 *10**21 V / m**2 V20 TOT/SRF= -1.68024 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97009 0.00000 0.00000 0.97009 0.00000 0.00000 0.00000 0.97009 0.00000 0.00000 0.97009 0.00000 0.00000 0.00000 -1.94018 0.00000 0.00000 -1.94018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.08015 *10**21 V / m**2 V20 TOT/SRF= 0.93544 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 -0.54007 0.00000 0.00000 -0.54007 0.00000 0.00000 0.00000 1.08015 0.00000 0.00000 1.08015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89554E-01 :EFG004: EFG = 3.39840 *10**21 V / m**2 V20 TOT/SRF= 2.94310 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69920 0.00000 0.00000 -1.69920 0.00000 0.00000 0.00000 -1.69920 0.00000 0.00000 -1.69920 0.00000 0.00000 0.00000 3.39840 0.00000 0.00000 3.39840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.109 0.000 0.000 741.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.793 0.000 0.000 884.793 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982631E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982631E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653965E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216043E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216043E-02 :DEN : DENSITY INTEGRALS = -19163.396944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19780 -0.28855 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63649 0.19780 -0.83430 v5,v5c,v5x -1.04914 -0.28855 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451160 -3.3451160 -3.3410110 -3.3410110 -3.3352494 :EIG00006: -3.3343773 -1.9698884 -1.9696463 -1.9690681 -1.9690681 :EIG00011: -1.9690112 -1.9690112 -1.9689015 -1.9688816 -1.9680303 :EIG00016: -1.9679848 -1.7317443 -1.7150725 -0.7946379 -0.6965636 :EIG00021: -0.5455556 -0.5455556 -0.5190432 -0.5104923 -0.5104923 :EIG00026: -0.4259734 -0.2543438 -0.1731285 0.2467541 0.2830053 :EIG00031: 0.2857629 0.3036103 0.3036103 0.3386208 0.3386208 :EIG00036: 0.3438837 0.3944897 0.4135998 0.4135998 0.4139651 :EIG00041: 0.4139651 0.4919580 0.5299910 0.5305827 0.5573903 :EIG00046: 0.5573903 0.5723982 0.6798315 0.7547774 0.7547774 :EIG00051: 0.7581089 0.7831479 0.8342154 0.8354615 0.8365034 :EIG00056: 0.8477276 0.8477276 0.8567622 0.8567622 0.8585491 :EIG00061: 0.8620047 0.8665124 0.8665124 0.8738596 0.8823781 :EIG00066: 0.8823781 0.8998030 0.9360448 0.9629143 0.9929624 :EIG00071: 1.0102820 1.0599704 1.0797485 1.0869665 1.0869665 :EIG00076: 1.1075747 1.1075747 1.1828222 1.2506779 1.2506779 :EIG00081: 1.2673979 1.3575354 1.4378053 1.4616576 1.4616576 :EIG00086: 1.5270322 1.5308978 1.5705211 1.5767390 1.5767390 :EIG00091: 1.6784900 1.6784900 1.6930253 1.7609181 1.8689509 :EIG00096: 1.9086262 1.9086262 1.9480665 1.9674014 1.9674014 :EIG00101: 1.9685524 1.9909655 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421666 2.00000000 :BAN00039: 39 0.378790 0.441291 2.00000000 :BAN00040: 40 0.401111 0.443094 2.00000000 :BAN00041: 41 0.413619 0.460271 2.00000000 :BAN00042: 42 0.442345 0.496396 2.00000000 :BAN00043: 43 0.452419 0.529993 2.00000000 :BAN00044: 44 0.460548 0.547911 1.98170414 :BAN00045: 45 0.496362 0.558886 1.93247082 :BAN00046: 46 0.498333 0.558886 1.90561085 :BAN00047: 47 0.516130 0.658492 0.09584947 :BAN00048: 48 0.519672 0.681901 0.08436472 :BAN00049: 49 0.595421 0.754777 0.00000000 :BAN00050: 50 0.595878 0.754777 0.00000000 :BAN00051: 51 0.744234 0.835066 0.00000000 :BAN00052: 52 0.783148 0.836283 0.00000000 :BAN00053: 53 0.821941 0.841677 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4426 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0869 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.948893 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906488 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421261 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207851 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498900 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369767 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841147395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241718816 Ry :2S 001: 2S -59.165173395 Ry :2PP001: 2P* -50.867476403 Ry :2P 001: 2P -49.950045711 Ry :3S 001: 3S -5.833964003 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.242 0.000 0.000 -585.242 :1S 002: 1S -860.074034029 Ry :2S 002: 2S -108.206263670 Ry :2PP002: 2P* -96.562842837 Ry :2P 002: 2P -93.875555294 Ry :3S 002: 3S -12.963079359 Ry :3PP002: 3P* -9.052036227 Ry :3P 002: 3P -8.682984446 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545664514 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.370 0.000 0.000 -763.370 :1S 004: 1S -2844.676030334 Ry :2S 004: 2S -451.660197088 Ry :2PP004: 2P* -425.874505713 Ry :2P 004: 2P -395.509152700 Ry :3S 004: 3S -95.664990801 Ry :3PP004: 3P* -84.799034296 Ry :3P 004: 3P -78.880545417 Ry :3DD004: 3D* -59.858716443 Ry :3D 004: 3D -58.592556649 Ry :4S 004: 4S -18.370845715 Ry :4PP004: 4P* -14.374035493 Ry :4P 004: 4P -13.116271799 Ry :4DD004: 4D* -6.567851634 Ry :4D 004: 4D -6.349736178 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843549 0.000000 14883.131387 14888.974935 :RTO002: 2 39.259686 0.000000 34991.573930 35030.833616 :RTO003: 3 15.200722 0.000000 304.050005 319.250727 :RTO004: 4 321.194939 0.000000 350518.817385 350840.012325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212607 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469224 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213592 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002789 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000810 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000860 :DIS : CHARGE DISTANCE ( 0.0006786 for atom 1 spin 1) 0.0002811 :BIG check (qbig,qrms,qtot) 0.226D-03 0.263D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.682D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.322D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.568D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.166D+01 :INFO : Block 5 0.162D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 1.0034 Expected 0.0863 Next 0.0314 All 1.0049 :INFO : Bounds 0.416D-01 0.200D+00 0.318D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 1.003 PRED 0.086 NEXT 0.031 :INFO : DMIXM and Projections 0.416D-01 0.314D-01 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.120D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.593D-03 |PRATT|= 0.431D-03 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213487 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443242 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.867 0.000 0.000 155.867 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.423 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.867 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.867000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.423000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83955 *10**21 V / m**2 V20 TOT/SRF= 0.72707 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41977 0.00000 0.00000 -0.41977 0.00000 0.00000 0.00000 -0.41977 0.00000 0.00000 -0.41977 0.00000 0.00000 0.00000 0.83955 0.00000 0.00000 0.83955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93654 *10**21 V / m**2 V20 TOT/SRF= -1.67709 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96827 0.00000 0.00000 0.96827 0.00000 0.00000 0.00000 0.96827 0.00000 0.00000 0.96827 0.00000 0.00000 0.00000 -1.93654 0.00000 0.00000 -1.93654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08009 *10**21 V / m**2 V20 TOT/SRF= 0.93539 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54005 0.00000 0.00000 -0.54005 0.00000 0.00000 0.00000 -0.54005 0.00000 0.00000 -0.54005 0.00000 0.00000 0.00000 1.08009 0.00000 0.00000 1.08009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39789 *10**21 V / m**2 V20 TOT/SRF= 2.94266 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69894 0.00000 0.00000 -1.69894 0.00000 0.00000 0.00000 -1.69894 0.00000 0.00000 -1.69894 0.00000 0.00000 0.00000 3.39789 0.00000 0.00000 3.39789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.137 0.000 0.000 741.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.750 0.000 0.000 884.750 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980884E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980884E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653808E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216042E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216042E-02 :DEN : DENSITY INTEGRALS = -19163.396764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04913 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451159 -3.3451159 -3.3410109 -3.3410109 -3.3352468 :EIG00006: -3.3343746 -1.9698897 -1.9696475 -1.9690706 -1.9690706 :EIG00011: -1.9690137 -1.9690137 -1.9689026 -1.9688827 -1.9680331 :EIG00016: -1.9679877 -1.7317457 -1.7150736 -0.7946484 -0.6965782 :EIG00021: -0.5455579 -0.5455579 -0.5190449 -0.5104940 -0.5104940 :EIG00026: -0.4259781 -0.2543419 -0.1731272 0.2467475 0.2830070 :EIG00031: 0.2857518 0.3035999 0.3035999 0.3386223 0.3386223 :EIG00036: 0.3438821 0.3944918 0.4135885 0.4135885 0.4139674 :EIG00041: 0.4139674 0.4919598 0.5299921 0.5305837 0.5573931 :EIG00046: 0.5573931 0.5723990 0.6798295 0.7547779 0.7547779 :EIG00051: 0.7581098 0.7831482 0.8342144 0.8354614 0.8365029 :EIG00056: 0.8477281 0.8477281 0.8567624 0.8567624 0.8585496 :EIG00061: 0.8620049 0.8665129 0.8665129 0.8738591 0.8823786 :EIG00066: 0.8823786 0.8998008 0.9360452 0.9629120 0.9929618 :EIG00071: 1.0102795 1.0599714 1.0797452 1.0869659 1.0869659 :EIG00076: 1.1075730 1.1075730 1.1828169 1.2506760 1.2506760 :EIG00081: 1.2673951 1.3575369 1.4378063 1.4616571 1.4616571 :EIG00086: 1.5270338 1.5308923 1.5705235 1.5767405 1.5767405 :EIG00091: 1.6784855 1.6784855 1.6930260 1.7609196 1.8689483 :EIG00096: 1.9086265 1.9086265 1.9480680 1.9673994 1.9673994 :EIG00101: 1.9685517 1.9909633 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370280 0.421654 2.00000000 :BAN00039: 39 0.378793 0.441293 2.00000000 :BAN00040: 40 0.401099 0.443098 2.00000000 :BAN00041: 41 0.413608 0.460273 2.00000000 :BAN00042: 42 0.442348 0.496398 2.00000000 :BAN00043: 43 0.452418 0.529995 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170590 :BAN00045: 45 0.496364 0.558889 1.93246695 :BAN00046: 46 0.498335 0.558889 1.90561157 :BAN00047: 47 0.516131 0.658492 0.09584919 :BAN00048: 48 0.519675 0.681900 0.08436639 :BAN00049: 49 0.595422 0.754778 0.00000000 :BAN00050: 50 0.595879 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835065 0.00000000 :BAN00052: 52 0.783148 0.836283 0.00000000 :BAN00053: 53 0.821941 0.841677 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949860 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906616 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421295 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207828 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498888 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369530 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841341271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241736658 Ry :2S 001: 2S -59.165183479 Ry :2PP001: 2P* -50.867487533 Ry :2P 001: 2P -49.950056750 Ry :3S 001: 3S -5.833963311 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.226 0.000 0.000 -585.226 :1S 002: 1S -860.074039372 Ry :2S 002: 2S -108.206268209 Ry :2PP002: 2P* -96.562847525 Ry :2P 002: 2P -93.875559958 Ry :3S 002: 3S -12.963081731 Ry :3PP002: 3P* -9.052038531 Ry :3P 002: 3P -8.682986689 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545689521 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.302 0.000 0.000 -763.302 :1S 004: 1S -2844.676020530 Ry :2S 004: 2S -451.660188259 Ry :2PP004: 2P* -425.874496650 Ry :2P 004: 2P -395.509143720 Ry :3S 004: 3S -95.664984508 Ry :3PP004: 3P* -84.799027877 Ry :3P 004: 3P -78.880539145 Ry :3DD004: 3D* -59.858709783 Ry :3D 004: 3D -58.592550036 Ry :4S 004: 4S -18.370843087 Ry :4PP004: 4P* -14.374033006 Ry :4P 004: 4P -13.116269514 Ry :4DD004: 4D* -6.567849705 Ry :4D 004: 4D -6.349734314 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843504 0.000000 14883.131010 14888.974514 :RTO002: 2 39.259685 0.000000 34991.573559 35030.833244 :RTO003: 3 15.200773 0.000000 304.050009 319.250782 :RTO004: 4 321.194692 0.000000 350518.815429 350840.010122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232149 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212952 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213487 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000411 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000963 :DIS : CHARGE DISTANCE ( 0.0006558 for atom 1 spin 1) 0.0002691 :BIG check (qbig,qrms,qtot) 0.219D-03 0.255D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10867 DISTAN 0.686D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.312D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.164D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.9876 Expected 0.0314 Next 0.0278 All 0.9723 :INFO : Bounds 0.428D-01 0.200D+00 0.359D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 0.988 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.428D-01 0.278D-01 :DIRP : |BROYD|= 0.289D-04 |PRATT|= 0.122D-03 ANGLE= 89.2 DEGREES :DIRB : |BROYD|= 0.705D-04 |PRATT|= 0.431D-03 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.911 0.000 0.000 155.911 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.448 0.000 0.000 121.448 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.911 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.448 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.911000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.448000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83938 *10**21 V / m**2 V20 TOT/SRF= 0.72692 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41969 0.00000 0.00000 -0.41969 0.00000 0.00000 0.00000 -0.41969 0.00000 0.00000 -0.41969 0.00000 0.00000 0.00000 0.83938 0.00000 0.00000 0.83938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93615 *10**21 V / m**2 V20 TOT/SRF= -1.67676 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96808 0.00000 0.00000 0.96808 0.00000 0.00000 0.00000 0.96808 0.00000 0.00000 0.96808 0.00000 0.00000 0.00000 -1.93615 0.00000 0.00000 -1.93615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08008 *10**21 V / m**2 V20 TOT/SRF= 0.93538 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54004 0.00000 0.00000 -0.54004 0.00000 0.00000 0.00000 -0.54004 0.00000 0.00000 -0.54004 0.00000 0.00000 0.00000 1.08008 0.00000 0.00000 1.08008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39776 *10**21 V / m**2 V20 TOT/SRF= 2.94255 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69888 0.00000 0.00000 -1.69888 0.00000 0.00000 0.00000 -1.69888 0.00000 0.00000 -1.69888 0.00000 0.00000 0.00000 3.39776 0.00000 0.00000 3.39776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.153 0.000 0.000 741.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.709 0.000 0.000 884.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653793E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216046E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216046E-02 :DEN : DENSITY INTEGRALS = -19163.396728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04913 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451158 -3.3451158 -3.3410108 -3.3410108 -3.3352467 :EIG00006: -3.3343746 -1.9698902 -1.9696481 -1.9690713 -1.9690713 :EIG00011: -1.9690144 -1.9690144 -1.9689032 -1.9688833 -1.9680338 :EIG00016: -1.9679884 -1.7317458 -1.7150737 -0.7946478 -0.6965772 :EIG00021: -0.5455580 -0.5455580 -0.5190450 -0.5104941 -0.5104941 :EIG00026: -0.4259780 -0.2543422 -0.1731275 0.2467478 0.2830068 :EIG00031: 0.2857525 0.3036005 0.3036005 0.3386223 0.3386223 :EIG00036: 0.3438823 0.3944919 0.4135892 0.4135892 0.4139672 :EIG00041: 0.4139672 0.4919597 0.5299923 0.5305836 0.5573931 :EIG00046: 0.5573931 0.5723991 0.6798295 0.7547777 0.7547777 :EIG00051: 0.7581097 0.7831480 0.8342143 0.8354611 0.8365027 :EIG00056: 0.8477280 0.8477280 0.8567622 0.8567622 0.8585494 :EIG00061: 0.8620046 0.8665127 0.8665127 0.8738590 0.8823785 :EIG00066: 0.8823785 0.8998007 0.9360452 0.9629120 0.9929617 :EIG00071: 1.0102794 1.0599715 1.0797453 1.0869659 1.0869659 :EIG00076: 1.1075730 1.1075730 1.1828167 1.2506760 1.2506760 :EIG00081: 1.2673952 1.3575370 1.4378062 1.4616570 1.4616570 :EIG00086: 1.5270336 1.5308918 1.5705232 1.5767405 1.5767405 :EIG00091: 1.6784855 1.6784855 1.6930256 1.7609196 1.8689479 :EIG00096: 1.9086263 1.9086263 1.9480682 1.9673993 1.9673993 :EIG00101: 1.9685517 1.9909635 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370280 0.421655 2.00000000 :BAN00039: 39 0.378793 0.441293 2.00000000 :BAN00040: 40 0.401100 0.443098 2.00000000 :BAN00041: 41 0.413609 0.460273 2.00000000 :BAN00042: 42 0.442348 0.496397 2.00000000 :BAN00043: 43 0.452418 0.529995 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170604 :BAN00045: 45 0.496365 0.558889 1.93246672 :BAN00046: 46 0.498335 0.558889 1.90561167 :BAN00047: 47 0.516131 0.658492 0.09584916 :BAN00048: 48 0.519675 0.681900 0.08436640 :BAN00049: 49 0.595422 0.754778 0.00000000 :BAN00050: 50 0.595879 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835065 0.00000000 :BAN00052: 52 0.783148 0.836283 0.00000000 :BAN00053: 53 0.821941 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63126 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949854 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906624 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421293 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207837 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498889 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369494 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841344768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241737627 Ry :2S 001: 2S -59.165183923 Ry :2PP001: 2P* -50.867488042 Ry :2P 001: 2P -49.950057253 Ry :3S 001: 3S -5.833963222 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.233 0.000 0.000 -585.233 :1S 002: 1S -860.074039960 Ry :2S 002: 2S -108.206268791 Ry :2PP002: 2P* -96.562848105 Ry :2P 002: 2P -93.875560538 Ry :3S 002: 3S -12.963082389 Ry :3PP002: 3P* -9.052039184 Ry :3P 002: 3P -8.682987341 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545687586 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.264 0.000 0.000 -763.264 :1S 004: 1S -2844.676020479 Ry :2S 004: 2S -451.660188224 Ry :2PP004: 2P* -425.874496610 Ry :2P 004: 2P -395.509143682 Ry :3S 004: 3S -95.664984556 Ry :3PP004: 3P* -84.799027922 Ry :3P 004: 3P -78.880539195 Ry :3DD004: 3D* -59.858709819 Ry :3D 004: 3D -58.592550073 Ry :4S 004: 4S -18.370843238 Ry :4PP004: 4P* -14.374033160 Ry :4P 004: 4P -13.116269671 Ry :4DD004: 4D* -6.567849865 Ry :4D 004: 4D -6.349734474 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843501 0.000000 14883.130955 14888.974456 :RTO002: 2 39.259694 0.000000 34991.573509 35030.833203 :RTO003: 3 15.200768 0.000000 304.050007 319.250776 :RTO004: 4 321.194712 0.000000 350518.815265 350840.009977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477764 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212925 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213493 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006537 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000953 :DIS : CHARGE DISTANCE ( 0.0006537 for atom 1 spin 1) 0.0002688 :BIG check (qbig,qrms,qtot) 0.218D-03 0.254D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10866 DISTAN 0.685D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.311D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.562D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.168D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9972 Expected 0.0278 Next 0.0237 All 0.9957 :INFO : Bounds 0.430D-01 0.200D+00 0.422D+01 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.749 RED 0.997 PRED 0.028 NEXT 0.024 :INFO : DMIXM and Projections 0.430D-01 0.237D-01 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.120D-03 ANGLE= 87.4 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.430D-03 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235281 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.920 0.000 0.000 155.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.445 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.445000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83918 *10**21 V / m**2 V20 TOT/SRF= 0.72675 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41959 0.00000 0.00000 -0.41959 0.00000 0.00000 0.00000 -0.41959 0.00000 0.00000 -0.41959 0.00000 0.00000 0.00000 0.83918 0.00000 0.00000 0.83918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93556 *10**21 V / m**2 V20 TOT/SRF= -1.67624 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96778 0.00000 0.00000 0.96778 0.00000 0.00000 0.00000 0.96778 0.00000 0.00000 0.96778 0.00000 0.00000 0.00000 -1.93556 0.00000 0.00000 -1.93556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08006 0.00000 0.00000 1.08006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39754 *10**21 V / m**2 V20 TOT/SRF= 2.94235 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69877 0.00000 0.00000 -1.69877 0.00000 0.00000 0.00000 -1.69877 0.00000 0.00000 -1.69877 0.00000 0.00000 0.00000 3.39754 0.00000 0.00000 3.39754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.187 0.000 0.000 741.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.633 0.000 0.000 884.633 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653771E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216055E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216055E-02 :DEN : DENSITY INTEGRALS = -19163.396684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04912 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451155 -3.3451155 -3.3410105 -3.3410105 -3.3352468 :EIG00006: -3.3343746 -1.9698911 -1.9696490 -1.9690723 -1.9690723 :EIG00011: -1.9690154 -1.9690154 -1.9689040 -1.9688841 -1.9680349 :EIG00016: -1.9679895 -1.7317458 -1.7150739 -0.7946462 -0.6965749 :EIG00021: -0.5455579 -0.5455579 -0.5190451 -0.5104941 -0.5104941 :EIG00026: -0.4259775 -0.2543428 -0.1731283 0.2467487 0.2830065 :EIG00031: 0.2857543 0.3036021 0.3036021 0.3386222 0.3386222 :EIG00036: 0.3438827 0.3944920 0.4135910 0.4135910 0.4139669 :EIG00041: 0.4139669 0.4919594 0.5299925 0.5305833 0.5573930 :EIG00046: 0.5573930 0.5723993 0.6798295 0.7547774 0.7547774 :EIG00051: 0.7581095 0.7831478 0.8342143 0.8354608 0.8365022 :EIG00056: 0.8477278 0.8477278 0.8567619 0.8567619 0.8585490 :EIG00061: 0.8620041 0.8665124 0.8665124 0.8738588 0.8823783 :EIG00066: 0.8823783 0.8998007 0.9360450 0.9629120 0.9929616 :EIG00071: 1.0102795 1.0599715 1.0797456 1.0869659 1.0869659 :EIG00076: 1.1075730 1.1075730 1.1828165 1.2506760 1.2506760 :EIG00081: 1.2673955 1.3575370 1.4378060 1.4616569 1.4616569 :EIG00086: 1.5270331 1.5308910 1.5705226 1.5767404 1.5767404 :EIG00091: 1.6784857 1.6784857 1.6930249 1.7609195 1.8689474 :EIG00096: 1.9086259 1.9086259 1.9480685 1.9673992 1.9673992 :EIG00101: 1.9685517 1.9909638 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370280 0.421657 2.00000000 :BAN00039: 39 0.378792 0.441293 2.00000000 :BAN00040: 40 0.401102 0.443098 2.00000000 :BAN00041: 41 0.413610 0.460273 2.00000000 :BAN00042: 42 0.442348 0.496397 2.00000000 :BAN00043: 43 0.452418 0.529995 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170627 :BAN00045: 45 0.496365 0.558889 1.93246651 :BAN00046: 46 0.498335 0.558889 1.90561190 :BAN00047: 47 0.516131 0.658492 0.09584904 :BAN00048: 48 0.519675 0.681900 0.08436627 :BAN00049: 49 0.595422 0.754777 0.00000000 :BAN00050: 50 0.595879 0.754777 0.00000000 :BAN00051: 51 0.744234 0.835065 0.00000000 :BAN00052: 52 0.783148 0.836283 0.00000000 :BAN00053: 53 0.821941 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949794 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906642 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207857 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498892 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369439 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000008 :SUM : SUM OF EIGENVALUES = -81.841330687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241738209 Ry :2S 001: 2S -59.165183969 Ry :2PP001: 2P* -50.867488146 Ry :2P 001: 2P -49.950057353 Ry :3S 001: 3S -5.833963016 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.247 0.000 0.000 -585.247 :1S 002: 1S -860.074040605 Ry :2S 002: 2S -108.206269490 Ry :2PP002: 2P* -96.562848788 Ry :2P 002: 2P -93.875561222 Ry :3S 002: 3S -12.963083407 Ry :3PP002: 3P* -9.052040197 Ry :3P 002: 3P -8.682988357 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545683004 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.196 0.000 0.000 -763.196 :1S 004: 1S -2844.676020849 Ry :2S 004: 2S -451.660188570 Ry :2PP004: 2P* -425.874496959 Ry :2P 004: 2P -395.509144030 Ry :3S 004: 3S -95.664984925 Ry :3PP004: 3P* -84.799028290 Ry :3P 004: 3P -78.880539564 Ry :3DD004: 3D* -59.858710183 Ry :3D 004: 3D -58.592550437 Ry :4S 004: 4S -18.370843618 Ry :4PP004: 4P* -14.374033538 Ry :4P 004: 4P -13.116270047 Ry :4DD004: 4D* -6.567850228 Ry :4D 004: 4D -6.349734836 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843498 0.000000 14883.130858 14888.974357 :RTO002: 2 39.259710 0.000000 34991.573421 35030.833132 :RTO003: 3 15.200759 0.000000 304.050004 319.250763 :RTO004: 4 321.194759 0.000000 350518.815032 350840.009791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143839 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99172 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235281 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000511 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000928 :DIS : CHARGE DISTANCE ( 0.0006543 for atom 1 spin 1) 0.0002695 :BIG check (qbig,qrms,qtot) 0.218D-03 0.254D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10863 DISTAN 0.685D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.309D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.168D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.9966 Expected 0.0237 Next 0.0239 All 0.9942 :INFO : Bounds 0.433D-01 0.200D+00 0.419D+01 0.433D-01 :DIRM : MEMORY 8/8 RESCALE 3.690 RED 0.997 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.433D-01 0.239D-01 :DIRP : |BROYD|= 0.315D-05 |PRATT|= 0.119D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.779D-05 |PRATT|= 0.430D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443226 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.940 0.000 0.000 155.940 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.437 0.000 0.000 121.437 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.940 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.437 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.940000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.437000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83922 *10**21 V / m**2 V20 TOT/SRF= 0.72678 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41961 0.00000 0.00000 -0.41961 0.00000 0.00000 0.00000 -0.41961 0.00000 0.00000 -0.41961 0.00000 0.00000 0.00000 0.83922 0.00000 0.00000 0.83922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93556 *10**21 V / m**2 V20 TOT/SRF= -1.67624 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96778 0.00000 0.00000 0.96778 0.00000 0.00000 0.00000 0.96778 0.00000 0.00000 0.96778 0.00000 0.00000 0.00000 -1.93556 0.00000 0.00000 -1.93556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08006 0.00000 0.00000 1.08006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39750 *10**21 V / m**2 V20 TOT/SRF= 2.94232 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69875 0.00000 0.00000 -1.69875 0.00000 0.00000 0.00000 -1.69875 0.00000 0.00000 -1.69875 0.00000 0.00000 0.00000 3.39750 0.00000 0.00000 3.39750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.182 0.000 0.000 741.182 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.632 0.000 0.000 884.632 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653770E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216056E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216056E-02 :DEN : DENSITY INTEGRALS = -19163.396674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04912 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451150 -3.3451150 -3.3410100 -3.3410100 -3.3352463 :EIG00006: -3.3343742 -1.9698911 -1.9696489 -1.9690723 -1.9690723 :EIG00011: -1.9690154 -1.9690154 -1.9689040 -1.9688841 -1.9680349 :EIG00016: -1.9679894 -1.7317461 -1.7150741 -0.7946464 -0.6965751 :EIG00021: -0.5455581 -0.5455581 -0.5190453 -0.5104944 -0.5104944 :EIG00026: -0.4259777 -0.2543426 -0.1731282 0.2467487 0.2830066 :EIG00031: 0.2857540 0.3036019 0.3036019 0.3386225 0.3386225 :EIG00036: 0.3438829 0.3944925 0.4135909 0.4135909 0.4139671 :EIG00041: 0.4139671 0.4919598 0.5299930 0.5305835 0.5573934 :EIG00046: 0.5573934 0.5723998 0.6798295 0.7547775 0.7547775 :EIG00051: 0.7581094 0.7831476 0.8342140 0.8354610 0.8365022 :EIG00056: 0.8477275 0.8477275 0.8567616 0.8567616 0.8585487 :EIG00061: 0.8620039 0.8665121 0.8665121 0.8738585 0.8823780 :EIG00066: 0.8823780 0.8998005 0.9360448 0.9629119 0.9929615 :EIG00071: 1.0102792 1.0599716 1.0797455 1.0869659 1.0869659 :EIG00076: 1.1075729 1.1075729 1.1828164 1.2506760 1.2506760 :EIG00081: 1.2673954 1.3575370 1.4378060 1.4616568 1.4616568 :EIG00086: 1.5270332 1.5308908 1.5705227 1.5767405 1.5767405 :EIG00091: 1.6784856 1.6784856 1.6930251 1.7609195 1.8689474 :EIG00096: 1.9086259 1.9086259 1.9480684 1.9673992 1.9673992 :EIG00101: 1.9685516 1.9909637 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421657 2.00000000 :BAN00039: 39 0.378792 0.441293 2.00000000 :BAN00040: 40 0.401102 0.443098 2.00000000 :BAN00041: 41 0.413610 0.460274 2.00000000 :BAN00042: 42 0.442348 0.496398 2.00000000 :BAN00043: 43 0.452418 0.529996 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170641 :BAN00045: 45 0.496365 0.558889 1.93246616 :BAN00046: 46 0.498336 0.558889 1.90561199 :BAN00047: 47 0.516132 0.658492 0.09584905 :BAN00048: 48 0.519675 0.681900 0.08436639 :BAN00049: 49 0.595423 0.754778 0.00000000 :BAN00050: 50 0.595880 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835064 0.00000000 :BAN00052: 52 0.783148 0.836282 0.00000000 :BAN00053: 53 0.821941 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949754 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906645 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207857 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498893 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369424 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999987 :SUM : SUM OF EIGENVALUES = -81.841333973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241737941 Ry :2S 001: 2S -59.165183641 Ry :2PP001: 2P* -50.867487828 Ry :2P 001: 2P -49.950057034 Ry :3S 001: 3S -5.833962532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.245 0.000 0.000 -585.245 :1S 002: 1S -860.074040510 Ry :2S 002: 2S -108.206269398 Ry :2PP002: 2P* -96.562848694 Ry :2P 002: 2P -93.875561129 Ry :3S 002: 3S -12.963083360 Ry :3PP002: 3P* -9.052040150 Ry :3P 002: 3P -8.682988311 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545683141 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.195 0.000 0.000 -763.195 :1S 004: 1S -2844.676021182 Ry :2S 004: 2S -451.660188895 Ry :2PP004: 2P* -425.874497285 Ry :2P 004: 2P -395.509144356 Ry :3S 004: 3S -95.664985235 Ry :3PP004: 3P* -84.799028601 Ry :3P 004: 3P -78.880539875 Ry :3DD004: 3D* -59.858710495 Ry :3D 004: 3D -58.592550749 Ry :4S 004: 4S -18.370843907 Ry :4PP004: 4P* -14.374033826 Ry :4P 004: 4P -13.116270334 Ry :4DD004: 4D* -6.567850512 Ry :4D 004: 4D -6.349735119 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843495 0.000000 14883.130858 14888.974353 :RTO002: 2 39.259709 0.000000 34991.573417 35030.833127 :RTO003: 3 15.200759 0.000000 304.050004 319.250763 :RTO004: 4 321.194764 0.000000 350518.815035 350840.009799 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212864 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000512 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000925 :DIS : CHARGE DISTANCE ( 0.0006482 for atom 1 spin 1) 0.0002678 :BIG check (qbig,qrms,qtot) 0.216D-03 0.252D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10863 DISTAN 0.683D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.171D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.9965 Expected 0.0239 Next 0.0227 All 0.9962 :INFO : Bounds 0.434D-01 0.200D+00 0.441D+01 0.434D-01 :DIRM : MEMORY 8/8 RESCALE 3.633 RED 0.997 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.434D-01 0.227D-01 :DIRP : |BROYD|= 0.902D-05 |PRATT|= 0.117D-03 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.346D-04 |PRATT|= 0.429D-03 ANGLE= 56.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233728 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.937 0.000 0.000 155.937 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.437 0.000 0.000 121.437 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.937 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.437 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.437000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83928 *10**21 V / m**2 V20 TOT/SRF= 0.72684 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41964 0.00000 0.00000 -0.41964 0.00000 0.00000 0.00000 -0.41964 0.00000 0.00000 -0.41964 0.00000 0.00000 0.00000 0.83928 0.00000 0.00000 0.83928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93546 *10**21 V / m**2 V20 TOT/SRF= -1.67616 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96773 0.00000 0.00000 0.96773 0.00000 0.00000 0.00000 0.96773 0.00000 0.00000 0.96773 0.00000 0.00000 0.00000 -1.93546 0.00000 0.00000 -1.93546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08006 0.00000 0.00000 1.08006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39751 *10**21 V / m**2 V20 TOT/SRF= 2.94233 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69875 0.00000 0.00000 -1.69875 0.00000 0.00000 0.00000 -1.69875 0.00000 0.00000 -1.69875 0.00000 0.00000 0.00000 3.39751 0.00000 0.00000 3.39751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.183 0.000 0.000 741.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.637 0.000 0.000 884.637 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581970E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653767E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653767E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216056E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216056E-02 :DEN : DENSITY INTEGRALS = -19163.396721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04912 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451146 -3.3451146 -3.3410097 -3.3410097 -3.3352464 :EIG00006: -3.3343743 -1.9698904 -1.9696483 -1.9690717 -1.9690717 :EIG00011: -1.9690148 -1.9690148 -1.9689033 -1.9688835 -1.9680343 :EIG00016: -1.9679889 -1.7317461 -1.7150741 -0.7946466 -0.6965754 :EIG00021: -0.5455581 -0.5455581 -0.5190454 -0.5104944 -0.5104944 :EIG00026: -0.4259777 -0.2543426 -0.1731281 0.2467486 0.2830066 :EIG00031: 0.2857539 0.3036017 0.3036017 0.3386225 0.3386225 :EIG00036: 0.3438829 0.3944926 0.4135907 0.4135907 0.4139672 :EIG00041: 0.4139672 0.4919597 0.5299934 0.5305835 0.5573934 :EIG00046: 0.5573934 0.5724000 0.6798295 0.7547777 0.7547777 :EIG00051: 0.7581095 0.7831476 0.8342139 0.8354612 0.8365022 :EIG00056: 0.8477274 0.8477274 0.8567616 0.8567616 0.8585487 :EIG00061: 0.8620039 0.8665120 0.8665120 0.8738585 0.8823779 :EIG00066: 0.8823779 0.8998005 0.9360447 0.9629118 0.9929614 :EIG00071: 1.0102792 1.0599715 1.0797455 1.0869658 1.0869658 :EIG00076: 1.1075729 1.1075729 1.1828164 1.2506760 1.2506760 :EIG00081: 1.2673953 1.3575371 1.4378061 1.4616568 1.4616568 :EIG00086: 1.5270333 1.5308907 1.5705227 1.5767405 1.5767405 :EIG00091: 1.6784856 1.6784856 1.6930250 1.7609195 1.8689472 :EIG00096: 1.9086258 1.9086258 1.9480684 1.9673992 1.9673992 :EIG00101: 1.9685516 1.9909637 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421656 2.00000000 :BAN00039: 39 0.378793 0.441293 2.00000000 :BAN00040: 40 0.401102 0.443098 2.00000000 :BAN00041: 41 0.413610 0.460274 2.00000000 :BAN00042: 42 0.442348 0.496397 2.00000000 :BAN00043: 43 0.452418 0.529996 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170661 :BAN00045: 45 0.496365 0.558889 1.93246630 :BAN00046: 46 0.498336 0.558889 1.90561237 :BAN00047: 47 0.516132 0.658492 0.09584872 :BAN00048: 48 0.519675 0.681900 0.08436601 :BAN00049: 49 0.595423 0.754778 0.00000000 :BAN00050: 50 0.595880 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835064 0.00000000 :BAN00052: 52 0.783148 0.836282 0.00000000 :BAN00053: 53 0.821941 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949628 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906651 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421287 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207855 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498893 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369429 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841318876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241736387 Ry :2S 001: 2S -59.165182466 Ry :2PP001: 2P* -50.867486591 Ry :2P 001: 2P -49.950055802 Ry :3S 001: 3S -5.833962282 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.243 0.000 0.000 -585.243 :1S 002: 1S -860.074039519 Ry :2S 002: 2S -108.206268510 Ry :2PP002: 2P* -96.562847788 Ry :2P 002: 2P -93.875560225 Ry :3S 002: 3S -12.963082724 Ry :3PP002: 3P* -9.052039517 Ry :3P 002: 3P -8.682987683 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545683599 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.199 0.000 0.000 -763.199 :1S 004: 1S -2844.676021541 Ry :2S 004: 2S -451.660189204 Ry :2PP004: 2P* -425.874497605 Ry :2P 004: 2P -395.509144671 Ry :3S 004: 3S -95.664985456 Ry :3PP004: 3P* -84.799028826 Ry :3P 004: 3P -78.880540096 Ry :3DD004: 3D* -59.858710727 Ry :3D 004: 3D -58.592550980 Ry :4S 004: 4S -18.370844033 Ry :4PP004: 4P* -14.374033949 Ry :4P 004: 4P -13.116270452 Ry :4DD004: 4D* -6.567850622 Ry :4D 004: 4D -6.349735227 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843498 0.000000 14883.130833 14888.974330 :RTO002: 2 39.259701 0.000000 34991.573391 35030.833092 :RTO003: 3 15.200760 0.000000 304.050004 319.250764 :RTO004: 4 321.194765 0.000000 350518.815027 350840.009792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212871 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233728 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000926 :DIS : CHARGE DISTANCE ( 0.0006506 for atom 1 spin 1) 0.0002686 :BIG check (qbig,qrms,qtot) 0.217D-03 0.253D-03 0.269D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10862 DISTAN 0.684D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.174D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.9997 Expected 0.0227 Next 0.0223 All 0.9984 :INFO : Bounds 0.435D-01 0.200D+00 0.448D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 1.000 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.435D-01 0.223D-01 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.116D-03 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.465D-04 |PRATT|= 0.429D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233717 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443235 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.940 0.000 0.000 155.940 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.438 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.940 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.940000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.438000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83944 *10**21 V / m**2 V20 TOT/SRF= 0.72698 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41972 0.00000 0.00000 -0.41972 0.00000 0.00000 0.00000 -0.41972 0.00000 0.00000 -0.41972 0.00000 0.00000 0.00000 0.83944 0.00000 0.00000 0.83944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93539 *10**21 V / m**2 V20 TOT/SRF= -1.67610 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96769 0.00000 0.00000 0.96769 0.00000 0.00000 0.00000 0.96769 0.00000 0.00000 0.96769 0.00000 0.00000 0.00000 -1.93539 0.00000 0.00000 -1.93539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08006 0.00000 0.00000 1.08006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39742 *10**21 V / m**2 V20 TOT/SRF= 2.94225 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69871 0.00000 0.00000 -1.69871 0.00000 0.00000 0.00000 -1.69871 0.00000 0.00000 -1.69871 0.00000 0.00000 0.00000 3.39742 0.00000 0.00000 3.39742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.174 0.000 0.000 741.174 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.645 0.000 0.000 884.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581992E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581992E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653763E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653763E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216057E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216057E-02 :DEN : DENSITY INTEGRALS = -19163.396748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04912 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451131 -3.3451131 -3.3410081 -3.3410081 -3.3352455 :EIG00006: -3.3343734 -1.9698897 -1.9696475 -1.9690709 -1.9690709 :EIG00011: -1.9690140 -1.9690140 -1.9689026 -1.9688827 -1.9680336 :EIG00016: -1.9679881 -1.7317467 -1.7150747 -0.7946473 -0.6965762 :EIG00021: -0.5455587 -0.5455587 -0.5190458 -0.5104950 -0.5104950 :EIG00026: -0.4259782 -0.2543422 -0.1731277 0.2467483 0.2830071 :EIG00031: 0.2857531 0.3036010 0.3036010 0.3386231 0.3386231 :EIG00036: 0.3438834 0.3944939 0.4135901 0.4135901 0.4139678 :EIG00041: 0.4139678 0.4919604 0.5299949 0.5305841 0.5573943 :EIG00046: 0.5573943 0.5724015 0.6798295 0.7547781 0.7547781 :EIG00051: 0.7581093 0.7831472 0.8342132 0.8354619 0.8365022 :EIG00056: 0.8477268 0.8477268 0.8567610 0.8567610 0.8585480 :EIG00061: 0.8620035 0.8665114 0.8665114 0.8738579 0.8823773 :EIG00066: 0.8823773 0.8998000 0.9360443 0.9629114 0.9929610 :EIG00071: 1.0102786 1.0599716 1.0797452 1.0869658 1.0869658 :EIG00076: 1.1075726 1.1075726 1.1828160 1.2506759 1.2506759 :EIG00081: 1.2673950 1.3575373 1.4378063 1.4616568 1.4616568 :EIG00086: 1.5270338 1.5308903 1.5705230 1.5767406 1.5767406 :EIG00091: 1.6784853 1.6784853 1.6930253 1.7609196 1.8689471 :EIG00096: 1.9086259 1.9086259 1.9480683 1.9673991 1.9673991 :EIG00101: 1.9685515 1.9909635 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421656 2.00000000 :BAN00039: 39 0.378793 0.441294 2.00000000 :BAN00040: 40 0.401101 0.443099 2.00000000 :BAN00041: 41 0.413609 0.460275 2.00000000 :BAN00042: 42 0.442349 0.496398 2.00000000 :BAN00043: 43 0.452418 0.529997 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170714 :BAN00045: 45 0.496367 0.558890 1.93246566 :BAN00046: 46 0.498337 0.558890 1.90561296 :BAN00047: 47 0.516133 0.658493 0.09584837 :BAN00048: 48 0.519676 0.681900 0.08436587 :BAN00049: 49 0.595424 0.754778 0.00000000 :BAN00050: 50 0.595881 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835064 0.00000000 :BAN00052: 52 0.783147 0.836282 0.00000000 :BAN00053: 53 0.821940 0.841675 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949456 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906685 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421289 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207852 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498894 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369410 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841288391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241733974 Ry :2S 001: 2S -59.165180405 Ry :2PP001: 2P* -50.867484476 Ry :2P 001: 2P -49.950053692 Ry :3S 001: 3S -5.833960924 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.238 0.000 0.000 -585.238 :1S 002: 1S -860.074038283 Ry :2S 002: 2S -108.206267382 Ry :2PP002: 2P* -96.562846637 Ry :2P 002: 2P -93.875559077 Ry :3S 002: 3S -12.963081954 Ry :3PP002: 3P* -9.052038751 Ry :3P 002: 3P -8.682986923 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545684726 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.204 0.000 0.000 -763.204 :1S 004: 1S -2844.676022674 Ry :2S 004: 2S -451.660190261 Ry :2PP004: 2P* -425.874498678 Ry :2P 004: 2P -395.509145739 Ry :3S 004: 3S -95.664986373 Ry :3PP004: 3P* -84.799029751 Ry :3P 004: 3P -78.880541013 Ry :3DD004: 3D* -59.858711664 Ry :3D 004: 3D -58.592551914 Ry :4S 004: 4S -18.370844788 Ry :4PP004: 4P* -14.374034699 Ry :4P 004: 4P -13.116271194 Ry :4DD004: 4D* -6.567851348 Ry :4D 004: 4D -6.349735951 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843495 0.000000 14883.130811 14888.974306 :RTO002: 2 39.259691 0.000000 34991.573361 35030.833053 :RTO003: 3 15.200761 0.000000 304.050004 319.250765 :RTO004: 4 321.194776 0.000000 350518.815020 350840.009796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143943 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212885 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233717 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002798 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000490 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000918 :DIS : CHARGE DISTANCE ( 0.0006474 for atom 1 spin 1) 0.0002670 :BIG check (qbig,qrms,qtot) 0.216D-03 0.252D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10861 DISTAN 0.682D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.305D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.177D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 0.9955 Expected 0.0223 Next 0.0224 All 0.9940 :INFO : Bounds 0.438D-01 0.200D+00 0.446D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.995 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.438D-01 0.224D-01 :DIRP : |BROYD|= 0.300D-05 |PRATT|= 0.114D-03 ANGLE= 138.2 DEGREES :DIRB : |BROYD|= 0.764D-05 |PRATT|= 0.428D-03 ANGLE= 146.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.936 0.000 0.000 155.936 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.441 0.000 0.000 121.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.936 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.441000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55265E+00 :EFG001: EFG = 0.83942 *10**21 V / m**2 V20 TOT/SRF= 0.72695 -0.03443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41971 0.00000 0.00000 -0.41971 0.00000 0.00000 0.00000 -0.41971 0.00000 0.00000 -0.41971 0.00000 0.00000 0.00000 0.83942 0.00000 0.00000 0.83942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93540 *10**21 V / m**2 V20 TOT/SRF= -1.67610 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96770 0.00000 0.00000 0.96770 0.00000 0.00000 0.00000 0.96770 0.00000 0.00000 0.96770 0.00000 0.00000 0.00000 -1.93540 0.00000 0.00000 -1.93540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63877E+00 :EFG003: EFG = 1.08006 *10**21 V / m**2 V20 TOT/SRF= 0.93536 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 -0.54003 0.00000 0.00000 -0.54003 0.00000 0.00000 0.00000 1.08006 0.00000 0.00000 1.08006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89552E-01 :EFG004: EFG = 3.39746 *10**21 V / m**2 V20 TOT/SRF= 2.94228 0.01179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69873 0.00000 0.00000 -1.69873 0.00000 0.00000 0.00000 -1.69873 0.00000 0.00000 -1.69873 0.00000 0.00000 0.00000 3.39746 0.00000 0.00000 3.39746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.175 0.000 0.000 741.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.644 0.000 0.000 884.644 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581988E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581988E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653764E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216057E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216057E-02 :DEN : DENSITY INTEGRALS = -19163.396752 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19779 -0.28853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63650 0.19779 -0.83430 v5,v5c,v5x -1.04912 -0.28853 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451135 -3.3451135 -3.3410085 -3.3410085 -3.3352458 :EIG00006: -3.3343737 -1.9698897 -1.9696476 -1.9690710 -1.9690710 :EIG00011: -1.9690141 -1.9690141 -1.9689026 -1.9688827 -1.9680336 :EIG00016: -1.9679882 -1.7317465 -1.7150745 -0.7946472 -0.6965760 :EIG00021: -0.5455586 -0.5455586 -0.5190457 -0.5104948 -0.5104948 :EIG00026: -0.4259781 -0.2543423 -0.1731278 0.2467484 0.2830069 :EIG00031: 0.2857533 0.3036012 0.3036012 0.3386229 0.3386229 :EIG00036: 0.3438832 0.3944935 0.4135902 0.4135902 0.4139676 :EIG00041: 0.4139676 0.4919601 0.5299945 0.5305839 0.5573940 :EIG00046: 0.5573940 0.5724011 0.6798295 0.7547780 0.7547780 :EIG00051: 0.7581094 0.7831473 0.8342134 0.8354617 0.8365022 :EIG00056: 0.8477270 0.8477270 0.8567612 0.8567612 0.8585482 :EIG00061: 0.8620036 0.8665116 0.8665116 0.8738580 0.8823774 :EIG00066: 0.8823774 0.8998001 0.9360444 0.9629115 0.9929611 :EIG00071: 1.0102788 1.0599715 1.0797453 1.0869658 1.0869658 :EIG00076: 1.1075727 1.1075727 1.1828161 1.2506759 1.2506759 :EIG00081: 1.2673951 1.3575372 1.4378063 1.4616568 1.4616568 :EIG00086: 1.5270336 1.5308904 1.5705229 1.5767406 1.5767406 :EIG00091: 1.6784854 1.6784854 1.6930252 1.7609195 1.8689471 :EIG00096: 1.9086259 1.9086259 1.9480683 1.9673991 1.9673991 :EIG00101: 1.9685515 1.9909635 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421656 2.00000000 :BAN00039: 39 0.378793 0.441294 2.00000000 :BAN00040: 40 0.401101 0.443099 2.00000000 :BAN00041: 41 0.413610 0.460275 2.00000000 :BAN00042: 42 0.442349 0.496398 2.00000000 :BAN00043: 43 0.452418 0.529997 2.00000000 :BAN00044: 44 0.460547 0.547911 1.98170703 :BAN00045: 45 0.496366 0.558889 1.93246592 :BAN00046: 46 0.498336 0.558889 1.90561289 :BAN00047: 47 0.516133 0.658493 0.09584837 :BAN00048: 48 0.519676 0.681900 0.08436579 :BAN00049: 49 0.595424 0.754778 0.00000000 :BAN00050: 50 0.595881 0.754778 0.00000000 :BAN00051: 51 0.744234 0.835064 0.00000000 :BAN00052: 52 0.783147 0.836282 0.00000000 :BAN00053: 53 0.821940 0.841676 0.00000000 Energy to separate low and high energystates: 0.16834 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63127 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2008 0.0260 2.1174 4.3041 0.0000 1.3095 1.2905 1.1582 2.4425 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3961 6.1289 0.4816 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.949471 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599510.0180 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0127 -0.3740 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.906676 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0148 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207852 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498893 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.369418 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841294891 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241734311 Ry :2S 001: 2S -59.165180746 Ry :2PP001: 2P* -50.867484816 Ry :2P 001: 2P -49.950054032 Ry :3S 001: 3S -5.833961313 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.238 0.000 0.000 -585.238 :1S 002: 1S -860.074038407 Ry :2S 002: 2S -108.206267496 Ry :2PP002: 2P* -96.562846754 Ry :2P 002: 2P -93.875559194 Ry :3S 002: 3S -12.963082008 Ry :3PP002: 3P* -9.052038804 Ry :3P 002: 3P -8.682986976 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545684497 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.204 0.000 0.000 -763.204 :1S 004: 1S -2844.676022417 Ry :2S 004: 2S -451.660190014 Ry :2PP004: 2P* -425.874498430 Ry :2P 004: 2P -395.509145491 Ry :3S 004: 3S -95.664986145 Ry :3PP004: 3P* -84.799029522 Ry :3P 004: 3P -78.880540785 Ry :3DD004: 3D* -59.858711434 Ry :3D 004: 3D -58.592551684 Ry :4S 004: 4S -18.370844584 Ry :4PP004: 4P* -14.374034496 Ry :4P 004: 4P -13.116270992 Ry :4DD004: 4D* -6.567851149 Ry :4D 004: 4D -6.349735752 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843497 0.000000 14883.130813 14888.974309 :RTO002: 2 39.259692 0.000000 34991.573366 35030.833058 :RTO003: 3 15.200761 0.000000 304.050004 319.250765 :RTO004: 4 321.194772 0.000000 350518.815019 350840.009792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4143915 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477629 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963825 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002805 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000493 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000921 :DIS : CHARGE DISTANCE ( 0.0006491 for atom 1 spin 1) 0.0002677 :BIG check (qbig,qrms,qtot) 0.216D-03 0.253D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10861 DISTAN 0.683D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.306D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.222D+01 :INFO : Block 5 0.193D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 1.0014 Expected 0.0224 Next 0.4332 All 1.0014 :INFO : Bounds 0.437D-01 0.200D+00 0.231D+00 0.437D-01 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 1.001 PRED 0.022 NEXT 0.433 :INFO : DMIXM and Projections 0.437D-01 0.433D+00 :DIRP : |BROYD|= 0.189D-02 |PRATT|= 0.117D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.647D-02 |PRATT|= 0.429D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213643 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.443234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.937 0.000 0.000 155.937 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.440 0.000 0.000 121.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.937 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.440000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.84897 *10**21 V / m**2 V20 TOT/SRF= 0.73523 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42448 0.00000 0.00000 -0.42448 0.00000 0.00000 0.00000 -0.42448 0.00000 0.00000 -0.42448 0.00000 0.00000 0.00000 0.84897 0.00000 0.00000 0.84897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92383 *10**21 V / m**2 V20 TOT/SRF= -1.66609 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96192 0.00000 0.00000 0.96192 0.00000 0.00000 0.00000 0.96192 0.00000 0.00000 0.96192 0.00000 0.00000 0.00000 -1.92383 0.00000 0.00000 -1.92383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63864E+00 :EFG003: EFG = 1.07948 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07948 0.00000 0.00000 1.07948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89453E-01 :EFG004: EFG = 3.38681 *10**21 V / m**2 V20 TOT/SRF= 2.93306 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69340 0.00000 0.00000 -1.69340 0.00000 0.00000 0.00000 -1.69340 0.00000 0.00000 -1.69340 0.00000 0.00000 0.00000 3.38681 0.00000 0.00000 3.38681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.470 0.000 0.000 738.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.177 0.000 0.000 884.177 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653003E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653003E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216168E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216168E-02 :DEN : DENSITY INTEGRALS = -19163.389757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19769 -0.83428 v5,v5c,v5x -1.04886 -0.28826 -0.76060 :VZERY:v0,v0c,v0x -0.75292 0.00000 -0.75292 v5,v5c,v5x -0.75292 0.00000 -0.75292 :VZERX:v0,v0c,v0x 0.33437 0.96916 -0.63478 v5,v5c,v5x 0.33437 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449489 -3.3449489 -3.3408439 -3.3408439 -3.3351332 :EIG00006: -3.3342611 -1.9698816 -1.9696394 -1.9690664 -1.9690664 :EIG00011: -1.9690095 -1.9690095 -1.9688943 -1.9688744 -1.9680304 :EIG00016: -1.9679850 -1.7318487 -1.7151758 -0.7947517 -0.6966884 :EIG00021: -0.5456659 -0.5456659 -0.5191304 -0.5106011 -0.5106011 :EIG00026: -0.4260588 -0.2542810 -0.1730886 0.2466986 0.2830592 :EIG00031: 0.2856428 0.3035002 0.3035002 0.3387031 0.3387031 :EIG00036: 0.3439465 0.3946634 0.4135075 0.4135075 0.4140544 :EIG00041: 0.4140544 0.4920599 0.5301744 0.5306491 0.5575096 :EIG00046: 0.5575096 0.5725685 0.6798161 0.7548192 0.7548192 :EIG00051: 0.7580694 0.7830766 0.8341013 0.8355481 0.8364980 :EIG00056: 0.8476189 0.8476189 0.8566653 0.8566653 0.8584441 :EIG00061: 0.8619294 0.8664143 0.8664143 0.8737601 0.8822698 :EIG00066: 0.8822698 0.8996990 0.9359796 0.9628314 0.9929074 :EIG00071: 1.0101723 1.0599891 1.0796942 1.0869568 1.0869568 :EIG00076: 1.1075294 1.1075294 1.1827566 1.2506503 1.2506503 :EIG00081: 1.2673542 1.3575514 1.4378169 1.4616394 1.4616394 :EIG00086: 1.5270952 1.5308124 1.5705623 1.5767721 1.5767721 :EIG00091: 1.6784249 1.6784249 1.6930988 1.7609140 1.8689374 :EIG00096: 1.9086326 1.9086326 1.9480309 1.9673755 1.9673755 :EIG00101: 1.9685234 1.9909283 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370330 0.421643 2.00000000 :BAN00039: 39 0.378901 0.441403 2.00000000 :BAN00040: 40 0.401013 0.443226 2.00000000 :BAN00041: 41 0.413525 0.460427 2.00000000 :BAN00042: 42 0.442479 0.496500 2.00000000 :BAN00043: 43 0.452444 0.530177 2.00000000 :BAN00044: 44 0.460566 0.547962 1.98177830 :BAN00045: 45 0.496531 0.559002 1.93235142 :BAN00046: 46 0.498467 0.559002 1.90567456 :BAN00047: 47 0.516254 0.658543 0.09582392 :BAN00048: 48 0.519803 0.681901 0.08437181 :BAN00049: 49 0.595561 0.754819 0.00000000 :BAN00050: 50 0.596017 0.754819 0.00000000 :BAN00051: 51 0.744266 0.834966 0.00000000 :BAN00052: 52 0.783077 0.836173 0.00000000 :BAN00053: 53 0.821862 0.841570 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04201 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.1998 0.0260 2.1174 4.3041 0.0000 1.3094 1.2901 1.1581 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3595 0.3962 6.1279 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.937919 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0180 0.0103 0.5392 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3954 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.911950 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421383 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207708 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499078 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3253 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.364931 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839931380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7728170833 = 26.2159323592 sum_i Sigma_oo(i)*n(i)/2= 82.1459087457 *n/2= 82.1339723081 :EORB -0.641078049864 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241683392 Ry :2S 001: 2S -59.165103172 Ry :2PP001: 2P* -50.867411539 Ry :2P 001: 2P -49.949980365 Ry :3S 001: 3S -5.833816130 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.649 0.000 0.000 -583.649 :1S 002: 1S -860.074048153 Ry :2S 002: 2S -108.206271008 Ry :2PP002: 2P* -96.562851128 Ry :2P 002: 2P -93.875563420 Ry :3S 002: 3S -12.963078722 Ry :3PP002: 3P* -9.052035149 Ry :3P 002: 3P -8.682983079 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545778324 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.635 0.000 0.000 -762.635 :1S 004: 1S -2844.676129965 Ry :2S 004: 2S -451.660296152 Ry :2PP004: 2P* -425.874604864 Ry :2P 004: 2P -395.509251831 Ry :3S 004: 3S -95.665090833 Ry :3PP004: 3P* -84.799134299 Ry :3P 004: 3P -78.880645522 Ry :3DD004: 3D* -59.858816292 Ry :3D 004: 3D -58.592656511 Ry :4S 004: 4S -18.370948909 Ry :4PP004: 4P* -14.374138856 Ry :4P 004: 4P -13.116375359 Ry :4DD004: 4D* -6.567955488 Ry :4D 004: 4D -6.349840089 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842483 0.000000 14883.131234 14888.973717 :RTO002: 2 39.259253 0.000000 34991.573236 35030.832489 :RTO003: 3 15.200745 0.000000 304.049966 319.250711 :RTO004: 4 321.196123 0.000000 350518.802679 350839.998803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213832 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213643 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000912 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000297 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000562 :DIS : CHARGE DISTANCE ( 0.0005279 for atom 1 spin 1) 0.0001763 :BIG check (qbig,qrms,qtot) 0.176D-03 0.191D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10697 DISTAN 0.559D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.7280 Expected 0.4332 Next 0.8605 All 0.6394 :INFO : Bounds 0.683D-01 0.200D+00 0.116D+00 0.683D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.728 PRED 0.433 NEXT 0.860 :INFO : DMIXM and Projections 0.683D-01 0.860D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.147D-03 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.428D-03 ANGLE= 90.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231902 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.442979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.821 0.000 0.000 154.821 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.542 0.000 0.000 121.542 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.821 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.542 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.542000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84654 *10**21 V / m**2 V20 TOT/SRF= 0.73313 -0.03427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42327 0.00000 0.00000 -0.42327 0.00000 0.00000 0.00000 -0.42327 0.00000 0.00000 -0.42327 0.00000 0.00000 0.00000 0.84654 0.00000 0.00000 0.84654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92548 *10**21 V / m**2 V20 TOT/SRF= -1.66751 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96274 0.00000 0.00000 0.96274 0.00000 0.00000 0.00000 0.96274 0.00000 0.00000 0.96274 0.00000 0.00000 0.00000 -1.92548 0.00000 0.00000 -1.92548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07946 *10**21 V / m**2 V20 TOT/SRF= 0.93484 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 1.07946 0.00000 0.00000 1.07946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89479E-01 :EFG004: EFG = 3.38834 *10**21 V / m**2 V20 TOT/SRF= 2.93439 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69417 0.00000 0.00000 -1.69417 0.00000 0.00000 0.00000 -1.69417 0.00000 0.00000 -1.69417 0.00000 0.00000 0.00000 3.38834 0.00000 0.00000 3.38834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.195 0.000 0.000 739.195 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.096 0.000 0.000 884.096 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653108E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653108E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216135E-02 :DEN : DENSITY INTEGRALS = -19163.389622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83429 v5,v5c,v5x -1.04892 -0.28832 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450172 -3.3450172 -3.3409124 -3.3409124 -3.3351905 :EIG00006: -3.3343184 -1.9698923 -1.9696502 -1.9690765 -1.9690765 :EIG00011: -1.9690196 -1.9690196 -1.9689051 -1.9688852 -1.9680402 :EIG00016: -1.9679948 -1.7318209 -1.7151481 -0.7947282 -0.6966648 :EIG00021: -0.5456377 -0.5456377 -0.5191072 -0.5105730 -0.5105730 :EIG00026: -0.4260384 -0.2542974 -0.1731011 0.2467072 0.2830409 :EIG00031: 0.2856671 0.3035226 0.3035226 0.3386728 0.3386728 :EIG00036: 0.3439234 0.3946048 0.4135228 0.4135228 0.4140251 :EIG00041: 0.4140251 0.4920154 0.5301083 0.5306165 0.5574661 :EIG00046: 0.5574661 0.5725036 0.6798163 0.7547974 0.7547974 :EIG00051: 0.7580763 0.7830953 0.8341328 0.8355166 0.8364987 :EIG00056: 0.8476496 0.8476496 0.8566927 0.8566927 0.8584735 :EIG00061: 0.8619504 0.8664425 0.8664425 0.8737876 0.8823003 :EIG00066: 0.8823003 0.8997245 0.9359973 0.9628518 0.9929214 :EIG00071: 1.0101998 1.0599826 1.0797054 1.0869590 1.0869590 :EIG00076: 1.1075407 1.1075407 1.1827686 1.2506549 1.2506549 :EIG00081: 1.2673626 1.3575473 1.4378121 1.4616432 1.4616432 :EIG00086: 1.5270747 1.5308305 1.5705526 1.5767627 1.5767627 :EIG00091: 1.6784376 1.6784376 1.6930794 1.7609138 1.8689389 :EIG00096: 1.9086304 1.9086304 1.9480398 1.9673792 1.9673792 :EIG00101: 1.9685307 1.9909351 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370310 0.421616 2.00000000 :BAN00039: 39 0.378865 0.441359 2.00000000 :BAN00040: 40 0.401031 0.443180 2.00000000 :BAN00041: 41 0.413541 0.460371 2.00000000 :BAN00042: 42 0.442432 0.496454 2.00000000 :BAN00043: 43 0.452430 0.530111 2.00000000 :BAN00044: 44 0.460556 0.547935 1.98176221 :BAN00045: 45 0.496470 0.558960 1.93238894 :BAN00046: 46 0.498416 0.558960 1.90566434 :BAN00047: 47 0.516210 0.658520 0.09582614 :BAN00048: 48 0.519754 0.681896 0.08435837 :BAN00049: 49 0.595505 0.754797 0.00000000 :BAN00050: 50 0.595961 0.754797 0.00000000 :BAN00051: 51 0.744248 0.834993 0.00000000 :BAN00052: 52 0.783095 0.836204 0.00000000 :BAN00053: 53 0.821883 0.841600 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3107 1.2889 1.1584 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.880619 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.923154 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207773 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498972 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360484 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842468597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241770065 Ry :2S 001: 2S -59.165185216 Ry :2PP001: 2P* -50.867494381 Ry :2P 001: 2P -49.950063132 Ry :3S 001: 3S -5.833882108 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.075 0.000 0.000 -584.075 :1S 002: 1S -860.074059085 Ry :2S 002: 2S -108.206282116 Ry :2PP002: 2P* -96.562862239 Ry :2P 002: 2P -93.875574536 Ry :3S 002: 3S -12.963088919 Ry :3PP002: 3P* -9.052045366 Ry :3P 002: 3P -8.682993288 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545765867 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.593 0.000 0.000 -762.593 :1S 004: 1S -2844.676089730 Ry :2S 004: 2S -451.660257425 Ry :2PP004: 2P* -425.874565801 Ry :2P 004: 2P -395.509212885 Ry :3S 004: 3S -95.665055033 Ry :3PP004: 3P* -84.799098348 Ry :3P 004: 3P -78.880609724 Ry :3DD004: 3D* -59.858780087 Ry :3D 004: 3D -58.592620362 Ry :4S 004: 4S -18.370916648 Ry :4PP004: 4P* -14.374106714 Ry :4P 004: 4P -13.116343401 Ry :4DD004: 4D* -6.567923876 Ry :4D 004: 4D -6.349808538 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841927 0.000000 14883.131458 14888.973385 :RTO002: 2 39.259838 0.000000 34991.573194 35030.833032 :RTO003: 3 15.200770 0.000000 304.049980 319.250749 :RTO004: 4 321.195388 0.000000 350518.804645 350840.000033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231902 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006584 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0006584 for atom 1 spin 1) 0.0002886 :BIG check (qbig,qrms,qtot) 0.219D-03 0.280D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10740 DISTAN 0.616D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.208D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.541D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.193D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 1.0955 Expected 0.8605 Next 0.7460 All 1.0907 :INFO : Bounds 0.626D-01 0.200D+00 0.134D+00 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 3.451 RED 1.096 PRED 0.860 NEXT 0.746 :INFO : DMIXM and Projections 0.626D-01 0.746D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.145D-03 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.588D-03 |PRATT|= 0.427D-03 ANGLE= 61.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213587 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.120 0.000 0.000 155.120 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.503 0.000 0.000 121.503 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.120 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.503 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.120000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.503000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84749 *10**21 V / m**2 V20 TOT/SRF= 0.73395 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42375 0.00000 0.00000 -0.42375 0.00000 0.00000 0.00000 -0.42375 0.00000 0.00000 -0.42375 0.00000 0.00000 0.00000 0.84749 0.00000 0.00000 0.84749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.92938 *10**21 V / m**2 V20 TOT/SRF= -1.67089 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96469 0.00000 0.00000 0.96469 0.00000 0.00000 0.00000 0.96469 0.00000 0.00000 0.96469 0.00000 0.00000 0.00000 -1.92938 0.00000 0.00000 -1.92938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07948 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07948 0.00000 0.00000 1.07948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89476E-01 :EFG004: EFG = 3.38874 *10**21 V / m**2 V20 TOT/SRF= 2.93474 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69437 0.00000 0.00000 -1.69437 0.00000 0.00000 0.00000 -1.69437 0.00000 0.00000 -1.69437 0.00000 0.00000 0.00000 3.38874 0.00000 0.00000 3.38874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.012 0.000 0.000 739.012 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.276 0.000 0.000 884.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653246E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216117E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216117E-02 :DEN : DENSITY INTEGRALS = -19163.388921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83429 v5,v5c,v5x -1.04892 -0.28833 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450173 -3.3450173 -3.3409124 -3.3409124 -3.3351865 :EIG00006: -3.3343144 -1.9698967 -1.9696545 -1.9690797 -1.9690797 :EIG00011: -1.9690228 -1.9690228 -1.9689095 -1.9688896 -1.9680430 :EIG00016: -1.9679976 -1.7318234 -1.7151506 -0.7947289 -0.6966651 :EIG00021: -0.5456402 -0.5456402 -0.5191088 -0.5105756 -0.5105756 :EIG00026: -0.4260394 -0.2542959 -0.1731007 0.2467068 0.2830422 :EIG00031: 0.2856660 0.3035219 0.3035219 0.3386747 0.3386747 :EIG00036: 0.3439244 0.3946064 0.4135227 0.4135227 0.4140271 :EIG00041: 0.4140271 0.4920199 0.5301085 0.5306193 0.5574684 :EIG00046: 0.5574684 0.5725041 0.6798163 0.7547979 0.7547979 :EIG00051: 0.7580748 0.7830935 0.8341299 0.8355184 0.8365000 :EIG00056: 0.8476462 0.8476462 0.8566902 0.8566902 0.8584707 :EIG00061: 0.8619492 0.8664399 0.8664399 0.8737851 0.8822970 :EIG00066: 0.8822970 0.8997222 0.9359958 0.9628501 0.9929209 :EIG00071: 1.0101974 1.0599834 1.0797046 1.0869591 1.0869591 :EIG00076: 1.1075403 1.1075403 1.1827703 1.2506547 1.2506547 :EIG00081: 1.2673630 1.3575462 1.4378113 1.4616430 1.4616430 :EIG00086: 1.5270763 1.5308334 1.5705543 1.5767637 1.5767637 :EIG00091: 1.6784374 1.6784374 1.6930844 1.7609129 1.8689427 :EIG00096: 1.9086323 1.9086323 1.9480369 1.9673794 1.9673794 :EIG00101: 1.9685302 1.9909342 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421618 2.00000000 :BAN00039: 39 0.378867 0.441362 2.00000000 :BAN00040: 40 0.401031 0.443183 2.00000000 :BAN00041: 41 0.413541 0.460373 2.00000000 :BAN00042: 42 0.442435 0.496459 2.00000000 :BAN00043: 43 0.452430 0.530111 2.00000000 :BAN00044: 44 0.460557 0.547937 1.98176174 :BAN00045: 45 0.496472 0.558962 1.93238903 :BAN00046: 46 0.498417 0.558962 1.90566514 :BAN00047: 47 0.516210 0.658520 0.09583207 :BAN00048: 48 0.519755 0.681896 0.08436511 :BAN00049: 49 0.595507 0.754798 0.00000000 :BAN00050: 50 0.595963 0.754798 0.00000000 :BAN00051: 51 0.744248 0.834991 0.00000000 :BAN00052: 52 0.783094 0.836201 0.00000000 :BAN00053: 53 0.821880 0.841597 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3106 1.2889 1.1585 2.4424 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.881932 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.923229 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421355 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207744 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498979 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360567 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842518110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241770420 Ry :2S 001: 2S -59.165188019 Ry :2PP001: 2P* -50.867497022 Ry :2P 001: 2P -49.950065783 Ry :3S 001: 3S -5.833881179 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.010 0.000 0.000 -584.010 :1S 002: 1S -860.074065351 Ry :2S 002: 2S -108.206287499 Ry :2PP002: 2P* -96.562867766 Ry :2P 002: 2P -93.875580048 Ry :3S 002: 3S -12.963092636 Ry :3PP002: 3P* -9.052049090 Ry :3P 002: 3P -8.682996991 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545764348 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.770 0.000 0.000 -762.770 :1S 004: 1S -2844.676096092 Ry :2S 004: 2S -451.660263592 Ry :2PP004: 2P* -425.874572030 Ry :2P 004: 2P -395.509219091 Ry :3S 004: 3S -95.665060263 Ry :3PP004: 3P* -84.799103623 Ry :3P 004: 3P -78.880614940 Ry :3DD004: 3D* -59.858785462 Ry :3D 004: 3D -58.592625719 Ry :4S 004: 4S -18.370920341 Ry :4PP004: 4P* -14.374110346 Ry :4P 004: 4P -13.116346949 Ry :4DD004: 4D* -6.567927289 Ry :4D 004: 4D -6.349811926 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841894 0.000000 14883.132105 14888.973999 :RTO002: 2 39.259899 0.000000 34991.573762 35030.833661 :RTO003: 3 15.200760 0.000000 304.049984 319.250744 :RTO004: 4 321.195458 0.000000 350518.806047 350840.001505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213587 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0006233 for atom 1 spin 1) 0.0002729 :BIG check (qbig,qrms,qtot) 0.208D-03 0.265D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10756 DISTAN 0.570D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.198D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.181D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.256D+01 :INFO : Block 5 0.198D+01 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 0.9392 Expected 0.7460 Next 0.7461 All 0.9502 :INFO : Bounds 0.659D-01 0.200D+00 0.134D+00 0.659D-01 :DIRM : MEMORY 8/8 RESCALE 3.398 RED 0.939 PRED 0.746 NEXT 0.746 :INFO : DMIXM and Projections 0.659D-01 0.746D+00 :DIRP : |BROYD|= 0.690D-03 |PRATT|= 0.139D-03 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.426D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232081 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234392 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213708 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.002 0.000 0.000 155.002 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.506 0.000 0.000 121.506 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.002 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.506 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.506000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85009 *10**21 V / m**2 V20 TOT/SRF= 0.73620 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42505 0.00000 0.00000 -0.42505 0.00000 0.00000 0.00000 -0.42505 0.00000 0.00000 -0.42505 0.00000 0.00000 0.00000 0.85009 0.00000 0.00000 0.85009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.94107 *10**21 V / m**2 V20 TOT/SRF= -1.68101 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97053 0.00000 0.00000 0.97053 0.00000 0.00000 0.00000 0.97053 0.00000 0.00000 0.97053 0.00000 0.00000 0.00000 -1.94107 0.00000 0.00000 -1.94107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07946 *10**21 V / m**2 V20 TOT/SRF= 0.93484 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 1.07946 0.00000 0.00000 1.07946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89466E-01 :EFG004: EFG = 3.38899 *10**21 V / m**2 V20 TOT/SRF= 2.93495 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69450 0.00000 0.00000 -1.69450 0.00000 0.00000 0.00000 -1.69450 0.00000 0.00000 -1.69450 0.00000 0.00000 0.00000 3.38899 0.00000 0.00000 3.38899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.478 0.000 0.000 738.478 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.675 0.000 0.000 884.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583681E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653627E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216073E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216073E-02 :DEN : DENSITY INTEGRALS = -19163.385763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83429 v5,v5c,v5x -1.04892 -0.28834 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450239 -3.3450239 -3.3409192 -3.3409192 -3.3351794 :EIG00006: -3.3343074 -1.9699163 -1.9696741 -1.9690958 -1.9690958 :EIG00011: -1.9690389 -1.9690389 -1.9689296 -1.9689097 -1.9680579 :EIG00016: -1.9680125 -1.7318325 -1.7151599 -0.7947316 -0.6966658 :EIG00021: -0.5456496 -0.5456496 -0.5191147 -0.5105853 -0.5105853 :EIG00026: -0.4260431 -0.2542924 -0.1731019 0.2467045 0.2830446 :EIG00031: 0.2856620 0.3035192 0.3035192 0.3386786 0.3386786 :EIG00036: 0.3439261 0.3946082 0.4135221 0.4135221 0.4140318 :EIG00041: 0.4140318 0.4920302 0.5301048 0.5306245 0.5574732 :EIG00046: 0.5574732 0.5725000 0.6798147 0.7547958 0.7547958 :EIG00051: 0.7580681 0.7830865 0.8341198 0.8355211 0.8365031 :EIG00056: 0.8476343 0.8476343 0.8566811 0.8566811 0.8584604 :EIG00061: 0.8619440 0.8664306 0.8664306 0.8737757 0.8822850 :EIG00066: 0.8822850 0.8997130 0.9359898 0.9628433 0.9929185 :EIG00071: 1.0101881 1.0599854 1.0797011 1.0869588 1.0869588 :EIG00076: 1.1075383 1.1075383 1.1827735 1.2506526 1.2506526 :EIG00081: 1.2673638 1.3575423 1.4378072 1.4616412 1.4616412 :EIG00086: 1.5270796 1.5308398 1.5705590 1.5767667 1.5767667 :EIG00091: 1.6784350 1.6784350 1.6931002 1.7609091 1.8689538 :EIG00096: 1.9086376 1.9086376 1.9480269 1.9673784 1.9673784 :EIG00101: 1.9685280 1.9909302 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370312 0.421623 2.00000000 :BAN00039: 39 0.378871 0.441367 2.00000000 :BAN00040: 40 0.401030 0.443190 2.00000000 :BAN00041: 41 0.413540 0.460376 2.00000000 :BAN00042: 42 0.442441 0.496470 2.00000000 :BAN00043: 43 0.452427 0.530107 2.00000000 :BAN00044: 44 0.460556 0.547941 1.98175435 :BAN00045: 45 0.496472 0.558967 1.93237766 :BAN00046: 46 0.498419 0.558967 1.90564853 :BAN00047: 47 0.516209 0.658519 0.09584169 :BAN00048: 48 0.519757 0.681895 0.08437777 :BAN00049: 49 0.595507 0.754796 0.00000000 :BAN00050: 50 0.595963 0.754796 0.00000000 :BAN00051: 51 0.744245 0.834982 0.00000000 :BAN00052: 52 0.783087 0.836190 0.00000000 :BAN00053: 53 0.821871 0.841587 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3106 1.2890 1.1585 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.886334 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5391 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.923366 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207696 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498999 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.360596 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842965486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241793467 Ry :2S 001: 2S -59.165215569 Ry :2PP001: 2P* -50.867524630 Ry :2P 001: 2P -49.950093368 Ry :3S 001: 3S -5.833885204 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.829 0.000 0.000 -583.829 :1S 002: 1S -860.074091444 Ry :2S 002: 2S -108.206310369 Ry :2PP002: 2P* -96.562891127 Ry :2P 002: 2P -93.875603353 Ry :3S 002: 3S -12.963110569 Ry :3PP002: 3P* -9.052067016 Ry :3P 002: 3P -8.683014847 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757823 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.177 0.000 0.000 -763.177 :1S 004: 1S -2844.676115582 Ry :2S 004: 2S -451.660282656 Ry :2PP004: 2P* -425.874591245 Ry :2P 004: 2P -395.509238251 Ry :3S 004: 3S -95.665076869 Ry :3PP004: 3P* -84.799120345 Ry :3P 004: 3P -78.880631505 Ry :3DD004: 3D* -59.858802451 Ry :3D 004: 3D -58.592642664 Ry :4S 004: 4S -18.370932794 Ry :4PP004: 4P* -14.374122631 Ry :4P 004: 4P -13.116359005 Ry :4DD004: 4D* -6.567938981 Ry :4D 004: 4D -6.349823549 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841748 0.000000 14883.134212 14888.975960 :RTO002: 2 39.260174 0.000000 34991.575452 35030.835626 :RTO003: 3 15.200723 0.000000 304.049995 319.250717 :RTO004: 4 321.195680 0.000000 350518.809761 350840.005441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472491 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230933 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213370 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232081 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234392 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213708 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000377 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000158 :DIS : CHARGE DISTANCE ( 0.0004757 for atom 1 spin 1) 0.0002164 :BIG check (qbig,qrms,qtot) 0.159D-03 0.207D-03 0.216D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10804 DISTAN 0.441D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.160D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.180D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.979D+00 :INFO : Block 4 0.247D+01 :INFO : Block 5 0.206D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 0.7906 Expected 0.7461 Next 0.3765 All 0.8041 :INFO : Bounds 0.820D-01 0.200D+00 0.266D+00 0.820D-01 :DIRM : MEMORY 8/8 RESCALE 3.356 RED 0.791 PRED 0.746 NEXT 0.377 :INFO : DMIXM and Projections 0.820D-01 0.377D+00 :DIRP : |BROYD|= 0.579D-03 |PRATT|= 0.132D-03 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.197D-02 |PRATT|= 0.426D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213829 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454598 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.649 0.000 0.000 154.649 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.498 0.000 0.000 121.498 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.649 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.498 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.649000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.498000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85131 *10**21 V / m**2 V20 TOT/SRF= 0.73725 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42565 0.00000 0.00000 -0.42565 0.00000 0.00000 0.00000 -0.42565 0.00000 0.00000 -0.42565 0.00000 0.00000 0.00000 0.85131 0.00000 0.00000 0.85131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94741 *10**21 V / m**2 V20 TOT/SRF= -1.68651 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97371 0.00000 0.00000 0.97371 0.00000 0.00000 0.00000 0.97371 0.00000 0.00000 0.97371 0.00000 0.00000 0.00000 -1.94741 0.00000 0.00000 -1.94741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07894 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89449E-01 :EFG004: EFG = 3.38282 *10**21 V / m**2 V20 TOT/SRF= 2.92961 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69141 0.00000 0.00000 -1.69141 0.00000 0.00000 0.00000 -1.69141 0.00000 0.00000 -1.69141 0.00000 0.00000 0.00000 3.38282 0.00000 0.00000 3.38282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.352 0.000 0.000 738.352 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.155 0.000 0.000 884.155 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653628E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653628E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216113E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216113E-02 :DEN : DENSITY INTEGRALS = -19163.378996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83429 v5,v5c,v5x -1.04888 -0.28831 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63479 v5,v5c,v5x 0.33438 0.96916 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450500 -3.3450500 -3.3409456 -3.3409456 -3.3351930 :EIG00006: -3.3343209 -1.9699600 -1.9697178 -1.9691373 -1.9691373 :EIG00011: -1.9690804 -1.9690804 -1.9689735 -1.9689536 -1.9680986 :EIG00016: -1.9680532 -1.7318483 -1.7151759 -0.7947399 -0.6966717 :EIG00021: -0.5456666 -0.5456666 -0.5191260 -0.5106030 -0.5106030 :EIG00026: -0.4260518 -0.2542947 -0.1731149 0.2466954 0.2830402 :EIG00031: 0.2856519 0.3035110 0.3035110 0.3386755 0.3386755 :EIG00036: 0.3439238 0.3946023 0.4135156 0.4135156 0.4140295 :EIG00041: 0.4140295 0.4920262 0.5300900 0.5306152 0.5574703 :EIG00046: 0.5574703 0.5724798 0.6798049 0.7547786 0.7547786 :EIG00051: 0.7580528 0.7830724 0.8341041 0.8355132 0.8364997 :EIG00056: 0.8476162 0.8476162 0.8566656 0.8566656 0.8584423 :EIG00061: 0.8619315 0.8664153 0.8664153 0.8737600 0.8822669 :EIG00066: 0.8822669 0.8996940 0.9359790 0.9628297 0.9929107 :EIG00071: 1.0101703 1.0599864 1.0796915 1.0869552 1.0869552 :EIG00076: 1.1075319 1.1075319 1.1827639 1.2506437 1.2506437 :EIG00081: 1.2673590 1.3575378 1.4377978 1.4616337 1.4616337 :EIG00086: 1.5270754 1.5308291 1.5705608 1.5767696 1.5767696 :EIG00091: 1.6784225 1.6784225 1.6931137 1.7609015 1.8689573 :EIG00096: 1.9086386 1.9086386 1.9480151 1.9673690 1.9673690 :EIG00101: 1.9685221 1.9909210 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421626 2.00000000 :BAN00039: 39 0.378868 0.441362 2.00000000 :BAN00040: 40 0.401024 0.443193 2.00000000 :BAN00041: 41 0.413534 0.460369 2.00000000 :BAN00042: 42 0.442443 0.496466 2.00000000 :BAN00043: 43 0.452415 0.530093 2.00000000 :BAN00044: 44 0.460548 0.547931 1.98175390 :BAN00045: 45 0.496462 0.558965 1.93236323 :BAN00046: 46 0.498410 0.558965 1.90563950 :BAN00047: 47 0.516199 0.658505 0.09584740 :BAN00048: 48 0.519748 0.681884 0.08438313 :BAN00049: 49 0.595492 0.754779 0.00000000 :BAN00050: 50 0.595948 0.754779 0.00000000 :BAN00051: 51 0.744227 0.834966 0.00000000 :BAN00052: 52 0.783072 0.836173 0.00000000 :BAN00053: 53 0.821855 0.841570 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1173 4.3041 0.0000 1.3106 1.2890 1.1586 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.890466 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.923249 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207862 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499015 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3253 0.1568 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.359283 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844588939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241895615 Ry :2S 001: 2S -59.165310328 Ry :2PP001: 2P* -50.867621511 Ry :2P 001: 2P -49.950190037 Ry :3S 001: 3S -5.833911479 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.861 0.000 0.000 -583.861 :1S 002: 1S -860.074137980 Ry :2S 002: 2S -108.206352888 Ry :2PP002: 2P* -96.562934031 Ry :2P 002: 2P -93.875646203 Ry :3S 002: 3S -12.963154259 Ry :3PP002: 3P* -9.052110601 Ry :3P 002: 3P -8.683058422 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545755513 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.744 0.000 0.000 -762.744 :1S 004: 1S -2844.676132367 Ry :2S 004: 2S -451.660299636 Ry :2PP004: 2P* -425.874608210 Ry :2P 004: 2P -395.509255223 Ry :3S 004: 3S -95.665093678 Ry :3PP004: 3P* -84.799137163 Ry :3P 004: 3P -78.880648309 Ry :3DD004: 3D* -59.858819300 Ry :3D 004: 3D -58.592659510 Ry :4S 004: 4S -18.370949081 Ry :4PP004: 4P* -14.374138892 Ry :4P 004: 4P -13.116375232 Ry :4DD004: 4D* -6.567955162 Ry :4D 004: 4D -6.349839720 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841400 0.000000 14883.135975 14888.977375 :RTO002: 2 39.260824 0.000000 34991.576071 35030.836895 :RTO003: 3 15.200681 0.000000 304.049991 319.250672 :RTO004: 4 321.195868 0.000000 350518.809124 350840.004992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152675 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213117 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213829 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0002115 for atom 2 spin 1) 0.0001138 :BIG check (qbig,qrms,qtot) 0.705D-04 0.983D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10810 DISTAN 0.318D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.798D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.177D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.931D+00 :INFO : Block 4 0.201D+01 :INFO : Block 5 0.214D+01 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.6197 Expected 0.3765 Next 0.5797 All 0.5228 :INFO : Bounds 0.157D+00 0.200D+00 0.172D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.233 RED 0.620 PRED 0.377 NEXT 0.580 :INFO : DMIXM and Projections 0.157D+00 0.580D+00 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.175D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.515D-03 |PRATT|= 0.424D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213732 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.491 0.000 0.000 154.491 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.491 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85167 *10**21 V / m**2 V20 TOT/SRF= 0.73757 -0.03432 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42584 0.00000 0.00000 -0.42584 0.00000 0.00000 0.00000 -0.42584 0.00000 0.00000 -0.42584 0.00000 0.00000 0.00000 0.85167 0.00000 0.00000 0.85167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94778 *10**21 V / m**2 V20 TOT/SRF= -1.68683 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97389 0.00000 0.00000 0.97389 0.00000 0.00000 0.00000 0.97389 0.00000 0.00000 0.97389 0.00000 0.00000 0.00000 -1.94778 0.00000 0.00000 -1.94778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07878 *10**21 V / m**2 V20 TOT/SRF= 0.93426 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07878 0.00000 0.00000 1.07878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89457E-01 :EFG004: EFG = 3.38018 *10**21 V / m**2 V20 TOT/SRF= 2.92733 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69009 0.00000 0.00000 -1.69009 0.00000 0.00000 0.00000 -1.69009 0.00000 0.00000 -1.69009 0.00000 0.00000 0.00000 3.38018 0.00000 0.00000 3.38018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.974 0.000 0.000 738.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.002 0.000 0.000 884.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653570E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653570E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216129E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216129E-02 :DEN : DENSITY INTEGRALS = -19163.379495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83429 v5,v5c,v5x -1.04890 -0.28832 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63478 v5,v5c,v5x 0.33438 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450584 -3.3450584 -3.3409539 -3.3409539 -3.3351993 :EIG00006: -3.3343272 -1.9699660 -1.9697239 -1.9691431 -1.9691431 :EIG00011: -1.9690862 -1.9690862 -1.9689796 -1.9689597 -1.9681043 :EIG00016: -1.9680589 -1.7318402 -1.7151679 -0.7947364 -0.6966700 :EIG00021: -0.5456586 -0.5456586 -0.5191191 -0.5105950 -0.5105950 :EIG00026: -0.4260473 -0.2543025 -0.1731223 0.2466963 0.2830358 :EIG00031: 0.2856554 0.3035141 0.3035141 0.3386695 0.3386695 :EIG00036: 0.3439194 0.3945928 0.4135169 0.4135169 0.4140220 :EIG00041: 0.4140220 0.4920200 0.5300814 0.5306111 0.5574639 :EIG00046: 0.5574639 0.5724706 0.6798041 0.7547741 0.7547741 :EIG00051: 0.7580555 0.7830770 0.8341131 0.8355070 0.8364983 :EIG00056: 0.8476248 0.8476248 0.8566729 0.8566729 0.8584501 :EIG00061: 0.8619369 0.8664231 0.8664231 0.8737676 0.8822756 :EIG00066: 0.8822756 0.8997010 0.9359842 0.9628356 0.9929139 :EIG00071: 1.0101781 1.0599856 1.0796940 1.0869553 1.0869553 :EIG00076: 1.1075343 1.1075343 1.1827658 1.2506436 1.2506436 :EIG00081: 1.2673602 1.3575377 1.4377967 1.4616344 1.4616344 :EIG00086: 1.5270700 1.5308317 1.5705565 1.5767683 1.5767683 :EIG00091: 1.6784245 1.6784245 1.6931069 1.7609021 1.8689560 :EIG00096: 1.9086373 1.9086373 1.9480189 1.9673692 1.9673692 :EIG00101: 1.9685237 1.9909239 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370301 0.421619 2.00000000 :BAN00039: 39 0.378860 0.441356 2.00000000 :BAN00040: 40 0.401025 0.443186 2.00000000 :BAN00041: 41 0.413535 0.460361 2.00000000 :BAN00042: 42 0.442436 0.496459 2.00000000 :BAN00043: 43 0.452412 0.530084 2.00000000 :BAN00044: 44 0.460545 0.547928 1.98175269 :BAN00045: 45 0.496454 0.558958 1.93237162 :BAN00046: 46 0.498403 0.558958 1.90564262 :BAN00047: 47 0.516193 0.658502 0.09584924 :BAN00048: 48 0.519742 0.681883 0.08438383 :BAN00049: 49 0.595483 0.754774 0.00000000 :BAN00050: 50 0.595940 0.754774 0.00000000 :BAN00051: 51 0.744223 0.834974 0.00000000 :BAN00052: 52 0.783077 0.836182 0.00000000 :BAN00053: 53 0.821861 0.841578 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048135 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1173 4.3041 0.0000 1.3106 1.2890 1.1586 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.890778 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922879 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207916 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498994 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.359164 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844829695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241889394 Ry :2S 001: 2S -59.165311256 Ry :2PP001: 2P* -50.867621436 Ry :2P 001: 2P -49.950190054 Ry :3S 001: 3S -5.833919101 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.232 0.000 0.000 -584.232 :1S 002: 1S -860.074134686 Ry :2S 002: 2S -108.206350964 Ry :2PP002: 2P* -96.562931746 Ry :2P 002: 2P -93.875643967 Ry :3S 002: 3S -12.963159802 Ry :3PP002: 3P* -9.052116209 Ry :3P 002: 3P -8.683064175 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545766013 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.623 0.000 0.000 -762.623 :1S 004: 1S -2844.676122978 Ry :2S 004: 2S -451.660290268 Ry :2PP004: 2P* -425.874598827 Ry :2P 004: 2P -395.509245845 Ry :3S 004: 3S -95.665084585 Ry :3PP004: 3P* -84.799128057 Ry :3P 004: 3P -78.880639221 Ry :3DD004: 3D* -59.858810163 Ry :3D 004: 3D -58.592650378 Ry :4S 004: 4S -18.370940450 Ry :4PP004: 4P* -14.374130278 Ry :4P 004: 4P -13.116366641 Ry :4DD004: 4D* -6.567946607 Ry :4D 004: 4D -6.349831173 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841424 0.000000 14883.135459 14888.976883 :RTO002: 2 39.261011 0.000000 34991.575435 35030.836447 :RTO003: 3 15.200725 0.000000 304.050001 319.250726 :RTO004: 4 321.195682 0.000000 350518.809595 350840.005277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213271 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213732 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000417 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000200 :DIS : CHARGE DISTANCE ( 0.0001852 for atom 2 spin 1) 0.0001027 :BIG check (qbig,qrms,qtot) 0.617D-04 0.889D-04 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10821 DISTAN 0.282D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.747D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.174D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.895D+00 :INFO : Block 4 0.186D+01 :INFO : Block 5 0.217D+01 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9130 Expected 0.5797 Next 0.2766 All 0.9289 :INFO : Bounds 0.169D+00 0.200D+00 0.361D+00 0.169D+00 :DIRM : MEMORY 8/8 RESCALE 3.135 RED 0.913 PRED 0.580 NEXT 0.277 :INFO : DMIXM and Projections 0.169D+00 0.277D+00 :DIRP : |BROYD|= 0.315D-03 |PRATT|= 0.163D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.678D-03 |PRATT|= 0.422D-03 ANGLE= 67.0 DEGREES MSEC1 MIXING SCHEME WITH 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233178 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213598 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454604 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.742 0.000 0.000 154.742 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.379 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.742 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.379 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.379000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.85378 *10**21 V / m**2 V20 TOT/SRF= 0.73939 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42689 0.00000 0.00000 -0.42689 0.00000 0.00000 0.00000 -0.42689 0.00000 0.00000 -0.42689 0.00000 0.00000 0.00000 0.85378 0.00000 0.00000 0.85378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95163 *10**21 V / m**2 V20 TOT/SRF= -1.69016 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97581 0.00000 0.00000 0.97581 0.00000 0.00000 0.00000 0.97581 0.00000 0.00000 0.97581 0.00000 0.00000 0.00000 -1.95163 0.00000 0.00000 -1.95163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07857 *10**21 V / m**2 V20 TOT/SRF= 0.93407 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 -0.53929 0.00000 0.00000 -0.53929 0.00000 0.00000 0.00000 1.07857 0.00000 0.00000 1.07857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.37619 *10**21 V / m**2 V20 TOT/SRF= 2.92386 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68809 0.00000 0.00000 -1.68809 0.00000 0.00000 0.00000 -1.68809 0.00000 0.00000 -1.68809 0.00000 0.00000 0.00000 3.37619 0.00000 0.00000 3.37619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.790 0.000 0.000 739.790 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.216 0.000 0.000 884.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986515E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653618E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216157E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216157E-02 :DEN : DENSITY INTEGRALS = -19163.381038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83429 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450472 -3.3450472 -3.3409427 -3.3409427 -3.3351843 :EIG00006: -3.3343122 -1.9699675 -1.9697254 -1.9691432 -1.9691432 :EIG00011: -1.9690863 -1.9690863 -1.9689812 -1.9689613 -1.9681039 :EIG00016: -1.9680585 -1.7318347 -1.7151624 -0.7947352 -0.6966709 :EIG00021: -0.5456525 -0.5456525 -0.5191139 -0.5105889 -0.5105889 :EIG00026: -0.4260446 -0.2543074 -0.1731265 0.2466984 0.2830380 :EIG00031: 0.2856569 0.3035154 0.3035154 0.3386725 0.3386725 :EIG00036: 0.3439214 0.3945975 0.4135175 0.4135175 0.4140221 :EIG00041: 0.4140221 0.4920300 0.5300893 0.5306207 0.5574703 :EIG00046: 0.5574703 0.5724787 0.6798066 0.7547785 0.7547785 :EIG00051: 0.7580602 0.7830804 0.8341182 0.8355098 0.8364990 :EIG00056: 0.8476296 0.8476296 0.8566768 0.8566768 0.8584543 :EIG00061: 0.8619405 0.8664271 0.8664271 0.8737719 0.8822801 :EIG00066: 0.8822801 0.8997076 0.9359880 0.9628411 0.9929167 :EIG00071: 1.0101851 1.0599880 1.0796978 1.0869569 1.0869569 :EIG00076: 1.1075366 1.1075366 1.1827714 1.2506450 1.2506450 :EIG00081: 1.2673628 1.3575393 1.4377990 1.4616374 1.4616374 :EIG00086: 1.5270710 1.5308382 1.5705554 1.5767709 1.5767709 :EIG00091: 1.6784284 1.6784284 1.6931053 1.7609052 1.8689586 :EIG00096: 1.9086393 1.9086393 1.9480231 1.9673723 1.9673723 :EIG00101: 1.9685259 1.9909288 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421620 2.00000000 :BAN00039: 39 0.378861 0.441363 2.00000000 :BAN00040: 40 0.401025 0.443193 2.00000000 :BAN00041: 41 0.413536 0.460367 2.00000000 :BAN00042: 42 0.442442 0.496469 2.00000000 :BAN00043: 43 0.452415 0.530092 2.00000000 :BAN00044: 44 0.460546 0.547936 1.98174896 :BAN00045: 45 0.496462 0.558964 1.93236942 :BAN00046: 46 0.498411 0.558964 1.90563739 :BAN00047: 47 0.516199 0.658507 0.09585244 :BAN00048: 48 0.519750 0.681885 0.08439179 :BAN00049: 49 0.595492 0.754779 0.00000000 :BAN00050: 50 0.595948 0.754779 0.00000000 :BAN00051: 51 0.744228 0.834979 0.00000000 :BAN00052: 52 0.783080 0.836187 0.00000000 :BAN00053: 53 0.821865 0.841583 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3106 1.2890 1.1586 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.891937 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922849 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207920 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498987 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.359051 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844505562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241831682 Ry :2S 001: 2S -59.165272443 Ry :2PP001: 2P* -50.867579919 Ry :2P 001: 2P -49.950148782 Ry :3S 001: 3S -5.833905943 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.763 0.000 0.000 -584.763 :1S 002: 1S -860.074121832 Ry :2S 002: 2S -108.206339954 Ry :2PP002: 2P* -96.562920243 Ry :2P 002: 2P -93.875632536 Ry :3S 002: 3S -12.963159679 Ry :3PP002: 3P* -9.052116240 Ry :3P 002: 3P -8.683064445 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545782767 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.845 0.000 0.000 -762.845 :1S 004: 1S -2844.676123134 Ry :2S 004: 2S -451.660290123 Ry :2PP004: 2P* -425.874598740 Ry :2P 004: 2P -395.509245735 Ry :3S 004: 3S -95.665083744 Ry :3PP004: 3P* -84.799127251 Ry :3P 004: 3P -78.880638365 Ry :3DD004: 3D* -59.858809422 Ry :3D 004: 3D -58.592649622 Ry :4S 004: 4S -18.370937965 Ry :4PP004: 4P* -14.374127696 Ry :4P 004: 4P -13.116363934 Ry :4DD004: 4D* -6.567943633 Ry :4D 004: 4D -6.349828156 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841431 0.000000 14883.134679 14888.976110 :RTO002: 2 39.261221 0.000000 34991.574664 35030.835885 :RTO003: 3 15.200785 0.000000 304.050017 319.250802 :RTO004: 4 321.195713 0.000000 350518.812562 350840.008275 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213543 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233178 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213598 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0001844 for atom 1 spin 1) 0.0000829 :BIG check (qbig,qrms,qtot) 0.615D-04 0.773D-04 0.829D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10861 DISTAN 0.206D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.773D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.173D+01 :INFO : Block 2 0.588D+00 :INFO : Block 3 0.883D+00 :INFO : Block 4 0.189D+01 :INFO : Block 5 0.218D+01 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 0.8948 Expected 0.2766 Next 0.2200 All 0.9959 :INFO : Bounds 0.170D+00 0.200D+00 0.455D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.109 RED 0.895 PRED 0.277 NEXT 0.220 :INFO : DMIXM and Projections 0.170D+00 0.220D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.118D-03 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.422D-03 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233476 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.027 0.000 0.000 155.027 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.371 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.027 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.027000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.371000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.85296 *10**21 V / m**2 V20 TOT/SRF= 0.73868 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42648 0.00000 0.00000 -0.42648 0.00000 0.00000 0.00000 -0.42648 0.00000 0.00000 -0.42648 0.00000 0.00000 0.00000 0.85296 0.00000 0.00000 0.85296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95264 *10**21 V / m**2 V20 TOT/SRF= -1.69104 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97632 0.00000 0.00000 0.97632 0.00000 0.00000 0.00000 0.97632 0.00000 0.00000 0.97632 0.00000 0.00000 0.00000 -1.95264 0.00000 0.00000 -1.95264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07845 *10**21 V / m**2 V20 TOT/SRF= 0.93397 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53923 0.00000 0.00000 -0.53923 0.00000 0.00000 0.00000 -0.53923 0.00000 0.00000 -0.53923 0.00000 0.00000 0.00000 1.07845 0.00000 0.00000 1.07845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89466E-01 :EFG004: EFG = 3.37452 *10**21 V / m**2 V20 TOT/SRF= 2.92242 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68726 0.00000 0.00000 -1.68726 0.00000 0.00000 0.00000 -1.68726 0.00000 0.00000 -1.68726 0.00000 0.00000 0.00000 3.37452 0.00000 0.00000 3.37452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.047 0.000 0.000 740.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.365 0.000 0.000 884.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653631E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216190E-02 :DEN : DENSITY INTEGRALS = -19163.381038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450459 -3.3450459 -3.3409414 -3.3409414 -3.3351769 :EIG00006: -3.3343049 -1.9699686 -1.9697265 -1.9691440 -1.9691440 :EIG00011: -1.9690871 -1.9690871 -1.9689824 -1.9689625 -1.9681046 :EIG00016: -1.9680592 -1.7318355 -1.7151633 -0.7947342 -0.6966694 :EIG00021: -0.5456527 -0.5456527 -0.5191147 -0.5105892 -0.5105892 :EIG00026: -0.4260448 -0.2543067 -0.1731262 0.2466998 0.2830406 :EIG00031: 0.2856584 0.3035165 0.3035165 0.3386756 0.3386756 :EIG00036: 0.3439229 0.3945993 0.4135191 0.4135191 0.4140245 :EIG00041: 0.4140245 0.4920357 0.5300902 0.5306255 0.5574743 :EIG00046: 0.5574743 0.5724800 0.6798081 0.7547807 0.7547807 :EIG00051: 0.7580614 0.7830804 0.8341167 0.8355104 0.8365000 :EIG00056: 0.8476282 0.8476282 0.8566752 0.8566752 0.8584527 :EIG00061: 0.8619394 0.8664253 0.8664253 0.8737702 0.8822786 :EIG00066: 0.8822786 0.8997080 0.9359875 0.9628413 0.9929173 :EIG00071: 1.0101854 1.0599905 1.0796995 1.0869582 1.0869582 :EIG00076: 1.1075371 1.1075371 1.1827732 1.2506459 1.2506459 :EIG00081: 1.2673648 1.3575404 1.4378007 1.4616388 1.4616388 :EIG00086: 1.5270729 1.5308397 1.5705575 1.5767736 1.5767736 :EIG00091: 1.6784300 1.6784300 1.6931072 1.7609071 1.8689606 :EIG00096: 1.9086414 1.9086414 1.9480247 1.9673740 1.9673740 :EIG00101: 1.9685267 1.9909299 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370306 0.421622 2.00000000 :BAN00039: 39 0.378863 0.441367 2.00000000 :BAN00040: 40 0.401027 0.443197 2.00000000 :BAN00041: 41 0.413537 0.460370 2.00000000 :BAN00042: 42 0.442446 0.496475 2.00000000 :BAN00043: 43 0.452417 0.530093 2.00000000 :BAN00044: 44 0.460548 0.547940 1.98174604 :BAN00045: 45 0.496464 0.558968 1.93236672 :BAN00046: 46 0.498415 0.558968 1.90563179 :BAN00047: 47 0.516200 0.658510 0.09585696 :BAN00048: 48 0.519753 0.681887 0.08439848 :BAN00049: 49 0.595494 0.754781 0.00000000 :BAN00050: 50 0.595951 0.754781 0.00000000 :BAN00051: 51 0.744230 0.834978 0.00000000 :BAN00052: 52 0.783080 0.836185 0.00000000 :BAN00053: 53 0.821864 0.841582 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3106 1.2891 1.1586 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1285 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.893881 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922838 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207932 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498994 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358950 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844398875 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241824590 Ry :2S 001: 2S -59.165268573 Ry :2PP001: 2P* -50.867575624 Ry :2P 001: 2P -49.950144526 Ry :3S 001: 3S -5.833902795 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.935 0.000 0.000 -584.935 :1S 002: 1S -860.074121505 Ry :2S 002: 2S -108.206339338 Ry :2PP002: 2P* -96.562919634 Ry :2P 002: 2P -93.875631929 Ry :3S 002: 3S -12.963160520 Ry :3PP002: 3P* -9.052117115 Ry :3P 002: 3P -8.683065359 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780598 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.982 0.000 0.000 -762.982 :1S 004: 1S -2844.676124679 Ry :2S 004: 2S -451.660291980 Ry :2PP004: 2P* -425.874600517 Ry :2P 004: 2P -395.509247539 Ry :3S 004: 3S -95.665086274 Ry :3PP004: 3P* -84.799129749 Ry :3P 004: 3P -78.880640891 Ry :3DD004: 3D* -59.858811861 Ry :3D 004: 3D -58.592652072 Ry :4S 004: 4S -18.370940671 Ry :4PP004: 4P* -14.374130369 Ry :4P 004: 4P -13.116366579 Ry :4DD004: 4D* -6.567946173 Ry :4D 004: 4D -6.349830682 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841400 0.000000 14883.134348 14888.975748 :RTO002: 2 39.261310 0.000000 34991.574290 35030.835600 :RTO003: 3 15.200784 0.000000 304.050014 319.250798 :RTO004: 4 321.195862 0.000000 350518.813827 350840.009689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233476 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000078 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0001711 for atom 1 spin 1) 0.0000703 :BIG check (qbig,qrms,qtot) 0.570D-04 0.683D-04 0.703D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10882 DISTAN 0.165D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.704D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.875D+00 :INFO : Block 4 0.192D+01 :INFO : Block 5 0.223D+01 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.8578 Expected 0.2200 Next 0.1179 All 0.9028 :INFO : Bounds 0.188D+00 0.200D+00 0.848D+00 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 0.858 PRED 0.220 NEXT 0.118 :INFO : DMIXM and Projections 0.188D+00 0.118D+00 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.104D-03 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.627D-03 |PRATT|= 0.422D-03 ANGLE= 27.5 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213546 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454590 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.112 0.000 0.000 155.112 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.383 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.112 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.383000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.85022 *10**21 V / m**2 V20 TOT/SRF= 0.73632 -0.03435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42511 0.00000 0.00000 -0.42511 0.00000 0.00000 0.00000 -0.42511 0.00000 0.00000 -0.42511 0.00000 0.00000 0.00000 0.85022 0.00000 0.00000 0.85022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95400 *10**21 V / m**2 V20 TOT/SRF= -1.69221 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97700 0.00000 0.00000 0.97700 0.00000 0.00000 0.00000 0.97700 0.00000 0.00000 0.97700 0.00000 0.00000 0.00000 -1.95400 0.00000 0.00000 -1.95400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07830 *10**21 V / m**2 V20 TOT/SRF= 0.93383 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53915 0.00000 0.00000 -0.53915 0.00000 0.00000 0.00000 -0.53915 0.00000 0.00000 -0.53915 0.00000 0.00000 0.00000 1.07830 0.00000 0.00000 1.07830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.37254 *10**21 V / m**2 V20 TOT/SRF= 2.92070 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68627 0.00000 0.00000 -1.68627 0.00000 0.00000 0.00000 -1.68627 0.00000 0.00000 -1.68627 0.00000 0.00000 0.00000 3.37254 0.00000 0.00000 3.37254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.206 0.000 0.000 740.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.593 0.000 0.000 884.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986315E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986315E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653641E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653641E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216233E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216233E-02 :DEN : DENSITY INTEGRALS = -19163.380250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63478 v5,v5c,v5x 0.33439 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450517 -3.3450517 -3.3409472 -3.3409472 -3.3351695 :EIG00006: -3.3342975 -1.9699743 -1.9697322 -1.9691494 -1.9691494 :EIG00011: -1.9690925 -1.9690925 -1.9689881 -1.9689682 -1.9681098 :EIG00016: -1.9680644 -1.7318379 -1.7151656 -0.7947357 -0.6966708 :EIG00021: -0.5456547 -0.5456547 -0.5191167 -0.5105911 -0.5105911 :EIG00026: -0.4260464 -0.2543041 -0.1731252 0.2466993 0.2830443 :EIG00031: 0.2856573 0.3035152 0.3035152 0.3386796 0.3386796 :EIG00036: 0.3439231 0.3945984 0.4135182 0.4135182 0.4140283 :EIG00041: 0.4140283 0.4920426 0.5300853 0.5306305 0.5574786 :EIG00046: 0.5574786 0.5724758 0.6798091 0.7547819 0.7547819 :EIG00051: 0.7580625 0.7830805 0.8341137 0.8355089 0.8365020 :EIG00056: 0.8476258 0.8476258 0.8566729 0.8566729 0.8584502 :EIG00061: 0.8619379 0.8664227 0.8664227 0.8737675 0.8822760 :EIG00066: 0.8822760 0.8997068 0.9359870 0.9628401 0.9929186 :EIG00071: 1.0101840 1.0599946 1.0797004 1.0869598 1.0869598 :EIG00076: 1.1075376 1.1075376 1.1827742 1.2506467 1.2506467 :EIG00081: 1.2673674 1.3575418 1.4378024 1.4616404 1.4616404 :EIG00086: 1.5270759 1.5308407 1.5705625 1.5767780 1.5767780 :EIG00091: 1.6784304 1.6784304 1.6931122 1.7609099 1.8689642 :EIG00096: 1.9086455 1.9086455 1.9480264 1.9673753 1.9673753 :EIG00101: 1.9685277 1.9909299 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370307 0.421625 2.00000000 :BAN00039: 39 0.378866 0.441372 2.00000000 :BAN00040: 40 0.401026 0.443203 2.00000000 :BAN00041: 41 0.413536 0.460371 2.00000000 :BAN00042: 42 0.442450 0.496482 2.00000000 :BAN00043: 43 0.452417 0.530088 2.00000000 :BAN00044: 44 0.460549 0.547944 1.98174070 :BAN00045: 45 0.496463 0.558972 1.93236219 :BAN00046: 46 0.498417 0.558972 1.90562123 :BAN00047: 47 0.516199 0.658511 0.09586578 :BAN00048: 48 0.519755 0.681888 0.08441010 :BAN00049: 49 0.595494 0.754782 0.00000000 :BAN00050: 50 0.595951 0.754782 0.00000000 :BAN00051: 51 0.744231 0.834975 0.00000000 :BAN00052: 52 0.783080 0.836183 0.00000000 :BAN00053: 53 0.821863 0.841579 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3105 1.2891 1.1586 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.898130 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922801 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207940 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498999 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.358792 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844504137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241840313 Ry :2S 001: 2S -59.165283385 Ry :2PP001: 2P* -50.867590714 Ry :2P 001: 2P -49.950159588 Ry :3S 001: 3S -5.833905173 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.057 0.000 0.000 -585.057 :1S 002: 1S -860.074131142 Ry :2S 002: 2S -108.206347160 Ry :2PP002: 2P* -96.562927742 Ry :2P 002: 2P -93.875640003 Ry :3S 002: 3S -12.963166222 Ry :3PP002: 3P* -9.052122815 Ry :3P 002: 3P -8.683071028 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780262 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.181 0.000 0.000 -763.181 :1S 004: 1S -2844.676123067 Ry :2S 004: 2S -451.660291225 Ry :2PP004: 2P* -425.874599561 Ry :2P 004: 2P -395.509246653 Ry :3S 004: 3S -95.665087348 Ry :3PP004: 3P* -84.799130732 Ry :3P 004: 3P -78.880641965 Ry :3DD004: 3D* -59.858812680 Ry :3D 004: 3D -58.592652923 Ry :4S 004: 4S -18.370943445 Ry :4PP004: 4P* -14.374133163 Ry :4P 004: 4P -13.116369422 Ry :4DD004: 4D* -6.567949047 Ry :4D 004: 4D -6.349833567 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841321 0.000000 14883.134132 14888.975453 :RTO002: 2 39.261466 0.000000 34991.573928 35030.835394 :RTO003: 3 15.200783 0.000000 304.050008 319.250791 :RTO004: 4 321.195966 0.000000 350518.815272 350840.011239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213546 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001014 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0001014 for atom 1 spin 1) 0.0000409 :BIG check (qbig,qrms,qtot) 0.338D-04 0.407D-04 0.409D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10910 DISTAN 0.102D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.419D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.866D+00 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.234D+01 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.6059 Expected 0.1179 Next 0.1036 All 0.5966 :INFO : Bounds 0.315D+00 0.200D+00 0.966D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.092 RED 0.606 PRED 0.118 NEXT 0.104 :INFO : DMIXM and Projections 0.200D+00 0.104D+00 :DIRP : |BROYD|= 0.945D-04 |PRATT|= 0.684D-04 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.338D-03 |PRATT|= 0.268D-03 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232561 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213540 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.149 0.000 0.000 155.149 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.412 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.149 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.412000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE887:887. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55287E+00 :EFG001: EFG = 0.84869 *10**21 V / m**2 V20 TOT/SRF= 0.73499 -0.03435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42434 0.00000 0.00000 -0.42434 0.00000 0.00000 0.00000 -0.42434 0.00000 0.00000 -0.42434 0.00000 0.00000 0.00000 0.84869 0.00000 0.00000 0.84869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95479 *10**21 V / m**2 V20 TOT/SRF= -1.69290 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97740 0.00000 0.00000 0.97740 0.00000 0.00000 0.00000 0.97740 0.00000 0.00000 0.97740 0.00000 0.00000 0.00000 -1.95479 0.00000 0.00000 -1.95479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07828 *10**21 V / m**2 V20 TOT/SRF= 0.93381 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 1.07828 0.00000 0.00000 1.07828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89464E-01 :EFG004: EFG = 3.37199 *10**21 V / m**2 V20 TOT/SRF= 2.92023 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68599 0.00000 0.00000 -1.68599 0.00000 0.00000 0.00000 -1.68599 0.00000 0.00000 -1.68599 0.00000 0.00000 0.00000 3.37199 0.00000 0.00000 3.37199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.153 0.000 0.000 740.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.613 0.000 0.000 884.613 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653645E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216244E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216244E-02 :DEN : DENSITY INTEGRALS = -19163.379583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450590 -3.3450590 -3.3409546 -3.3409546 -3.3351698 :EIG00006: -3.3342977 -1.9699801 -1.9697379 -1.9691550 -1.9691550 :EIG00011: -1.9690981 -1.9690981 -1.9689939 -1.9689740 -1.9681154 :EIG00016: -1.9680700 -1.7318382 -1.7151659 -0.7947363 -0.6966715 :EIG00021: -0.5456552 -0.5456552 -0.5191168 -0.5105915 -0.5105915 :EIG00026: -0.4260466 -0.2543037 -0.1731260 0.2466982 0.2830442 :EIG00031: 0.2856566 0.3035146 0.3035146 0.3386795 0.3386795 :EIG00036: 0.3439215 0.3945947 0.4135175 0.4135175 0.4140284 :EIG00041: 0.4140284 0.4920431 0.5300789 0.5306302 0.5574780 :EIG00046: 0.5574780 0.5724697 0.6798084 0.7547804 0.7547804 :EIG00051: 0.7580626 0.7830809 0.8341137 0.8355063 0.8365026 :EIG00056: 0.8476260 0.8476260 0.8566731 0.8566731 0.8584504 :EIG00061: 0.8619383 0.8664230 0.8664230 0.8737675 0.8822761 :EIG00066: 0.8822761 0.8997061 0.9359877 0.9628396 0.9929197 :EIG00071: 1.0101834 1.0599958 1.0797001 1.0869601 1.0869601 :EIG00076: 1.1075379 1.1075379 1.1827739 1.2506465 1.2506465 :EIG00081: 1.2673683 1.3575417 1.4378017 1.4616405 1.4616405 :EIG00086: 1.5270759 1.5308405 1.5705642 1.5767792 1.5767792 :EIG00091: 1.6784298 1.6784298 1.6931140 1.7609104 1.8689655 :EIG00096: 1.9086470 1.9086470 1.9480266 1.9673750 1.9673750 :EIG00101: 1.9685279 1.9909294 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441371 2.00000000 :BAN00040: 40 0.401025 0.443203 2.00000000 :BAN00041: 41 0.413536 0.460368 2.00000000 :BAN00042: 42 0.442450 0.496482 2.00000000 :BAN00043: 43 0.452416 0.530081 2.00000000 :BAN00044: 44 0.460548 0.547944 1.98173790 :BAN00045: 45 0.496459 0.558972 1.93236106 :BAN00046: 46 0.498414 0.558972 1.90561618 :BAN00047: 47 0.516195 0.658509 0.09586993 :BAN00048: 48 0.519752 0.681886 0.08441493 :BAN00049: 49 0.595491 0.754780 0.00000000 :BAN00050: 50 0.595947 0.754780 0.00000000 :BAN00051: 51 0.744230 0.834975 0.00000000 :BAN00052: 52 0.783081 0.836183 0.00000000 :BAN00053: 53 0.821863 0.841580 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2005 0.0260 2.1173 4.3041 0.0000 1.3105 1.2891 1.1586 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.900330 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922763 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207947 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.358738 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844720201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241857412 Ry :2S 001: 2S -59.165298576 Ry :2PP001: 2P* -50.867606287 Ry :2P 001: 2P -49.950175124 Ry :3S 001: 3S -5.833910776 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.035 0.000 0.000 -585.035 :1S 002: 1S -860.074140793 Ry :2S 002: 2S -108.206355544 Ry :2PP002: 2P* -96.562936346 Ry :2P 002: 2P -93.875648579 Ry :3S 002: 3S -12.963172131 Ry :3PP002: 3P* -9.052128702 Ry :3P 002: 3P -8.683076870 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545779809 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.197 0.000 0.000 -763.197 :1S 004: 1S -2844.676120215 Ry :2S 004: 2S -451.660288689 Ry :2PP004: 2P* -425.874596956 Ry :2P 004: 2P -395.509244072 Ry :3S 004: 3S -95.665085463 Ry :3PP004: 3P* -84.799128812 Ry :3P 004: 3P -78.880640083 Ry :3DD004: 3D* -59.858810702 Ry :3D 004: 3D -58.592650958 Ry :4S 004: 4S -18.370942550 Ry :4PP004: 4P* -14.374132307 Ry :4P 004: 4P -13.116368622 Ry :4DD004: 4D* -6.567948352 Ry :4D 004: 4D -6.349832890 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841282 0.000000 14883.134225 14888.975507 :RTO002: 2 39.261562 0.000000 34991.573925 35030.835487 :RTO003: 3 15.200780 0.000000 304.050006 319.250786 :RTO004: 4 321.195921 0.000000 350518.815551 350840.011472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232561 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213540 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000532 for atom 1 spin 1) 0.0000250 :BIG check (qbig,qrms,qtot) 0.177D-04 0.239D-04 0.250D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10916 DISTAN 0.729D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.234D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.172D+01 :INFO : Block 2 0.594D+00 :INFO : Block 3 0.842D+00 :INFO : Block 4 0.200D+01 :INFO : Block 5 0.244D+01 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.6432 Expected 0.1036 Next 0.2230 All 0.5700 :INFO : Bounds 0.351D+00 0.200D+00 0.448D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.081 RED 0.643 PRED 0.104 NEXT 0.223 :INFO : DMIXM and Projections 0.200D+00 0.223D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.489D-04 ANGLE= 24.9 DEGREES :DIRB : |BROYD|= 0.531D-03 |PRATT|= 0.153D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.118 0.000 0.000 155.118 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.416 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.118 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.118000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.416000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE888:888. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.84635 *10**21 V / m**2 V20 TOT/SRF= 0.73296 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42317 0.00000 0.00000 -0.42317 0.00000 0.00000 0.00000 -0.42317 0.00000 0.00000 -0.42317 0.00000 0.00000 0.00000 0.84635 0.00000 0.00000 0.84635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95680 *10**21 V / m**2 V20 TOT/SRF= -1.69464 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97840 0.00000 0.00000 0.97840 0.00000 0.00000 0.00000 0.97840 0.00000 0.00000 0.97840 0.00000 0.00000 0.00000 -1.95680 0.00000 0.00000 -1.95680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07826 *10**21 V / m**2 V20 TOT/SRF= 0.93380 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53913 0.00000 0.00000 -0.53913 0.00000 0.00000 0.00000 -0.53913 0.00000 0.00000 -0.53913 0.00000 0.00000 0.00000 1.07826 0.00000 0.00000 1.07826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89462E-01 :EFG004: EFG = 3.37038 *10**21 V / m**2 V20 TOT/SRF= 2.91883 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68519 0.00000 0.00000 -1.68519 0.00000 0.00000 0.00000 -1.68519 0.00000 0.00000 -1.68519 0.00000 0.00000 0.00000 3.37038 0.00000 0.00000 3.37038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.109 0.000 0.000 740.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.630 0.000 0.000 884.630 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653649E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216275E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216275E-02 :DEN : DENSITY INTEGRALS = -19163.378794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450642 -3.3450642 -3.3409598 -3.3409598 -3.3351622 :EIG00006: -3.3342902 -1.9699896 -1.9697475 -1.9691641 -1.9691641 :EIG00011: -1.9691072 -1.9691072 -1.9690035 -1.9689836 -1.9681243 :EIG00016: -1.9680789 -1.7318394 -1.7151670 -0.7947377 -0.6966732 :EIG00021: -0.5456566 -0.5456566 -0.5191176 -0.5105929 -0.5105929 :EIG00026: -0.4260475 -0.2543037 -0.1731278 0.2466964 0.2830451 :EIG00031: 0.2856548 0.3035131 0.3035131 0.3386820 0.3386820 :EIG00036: 0.3439206 0.3945929 0.4135165 0.4135165 0.4140303 :EIG00041: 0.4140303 0.4920495 0.5300742 0.5306341 0.5574811 :EIG00046: 0.5574811 0.5724654 0.6798073 0.7547800 0.7547800 :EIG00051: 0.7580633 0.7830811 0.8341126 0.8355042 0.8365033 :EIG00056: 0.8476250 0.8476250 0.8566724 0.8566724 0.8584495 :EIG00061: 0.8619379 0.8664224 0.8664224 0.8737664 0.8822752 :EIG00066: 0.8822752 0.8997044 0.9359883 0.9628383 0.9929211 :EIG00071: 1.0101818 1.0599987 1.0796994 1.0869604 1.0869604 :EIG00076: 1.1075382 1.1075382 1.1827734 1.2506459 1.2506459 :EIG00081: 1.2673699 1.3575418 1.4378009 1.4616404 1.4616404 :EIG00086: 1.5270769 1.5308396 1.5705667 1.5767820 1.5767820 :EIG00091: 1.6784286 1.6784286 1.6931171 1.7609118 1.8689676 :EIG00096: 1.9086493 1.9086493 1.9480274 1.9673745 1.9673745 :EIG00101: 1.9685279 1.9909287 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421625 2.00000000 :BAN00039: 39 0.378867 0.441374 2.00000000 :BAN00040: 40 0.401024 0.443207 2.00000000 :BAN00041: 41 0.413535 0.460368 2.00000000 :BAN00042: 42 0.442453 0.496489 2.00000000 :BAN00043: 43 0.452414 0.530077 2.00000000 :BAN00044: 44 0.460547 0.547947 1.98173298 :BAN00045: 45 0.496457 0.558975 1.93235594 :BAN00046: 46 0.498416 0.558975 1.90560657 :BAN00047: 47 0.516193 0.658509 0.09587791 :BAN00048: 48 0.519753 0.681885 0.08442661 :BAN00049: 49 0.595491 0.754780 0.00000000 :BAN00050: 50 0.595947 0.754780 0.00000000 :BAN00051: 51 0.744229 0.834975 0.00000000 :BAN00052: 52 0.783081 0.836182 0.00000000 :BAN00053: 53 0.821862 0.841579 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1173 4.3041 0.0000 1.3105 1.2892 1.1587 2.4421 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.904402 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823991 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5868 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922887 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3517 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207951 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498998 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358593 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844931562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7797302095 = 26.2160073344 sum_i Sigma_oo(i)*n(i)/2= 82.1466628065 *n/2= 82.2101740265 :EORB -0.651263285948 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241864585 Ry :2S 001: 2S -59.165307289 Ry :2PP001: 2P* -50.867614923 Ry :2P 001: 2P -49.950183765 Ry :3S 001: 3S -5.833912438 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.026 0.000 0.000 -585.026 :1S 002: 1S -860.074154035 Ry :2S 002: 2S -108.206367101 Ry :2PP002: 2P* -96.562948173 Ry :2P 002: 2P -93.875660372 Ry :3S 002: 3S -12.963181634 Ry :3PP002: 3P* -9.052138200 Ry :3P 002: 3P -8.683086335 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780477 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.212 0.000 0.000 -763.212 :1S 004: 1S -2844.676119960 Ry :2S 004: 2S -451.660288466 Ry :2PP004: 2P* -425.874596728 Ry :2P 004: 2P -395.509243846 Ry :3S 004: 3S -95.665085314 Ry :3PP004: 3P* -84.799128657 Ry :3P 004: 3P -78.880639937 Ry :3DD004: 3D* -59.858810538 Ry :3D 004: 3D -58.592650797 Ry :4S 004: 4S -18.370942885 Ry :4PP004: 4P* -14.374132669 Ry :4P 004: 4P -13.116369020 Ry :4DD004: 4D* -6.567948827 Ry :4D 004: 4D -6.349833378 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841208 0.000000 14883.134197 14888.975405 :RTO002: 2 39.261753 0.000000 34991.573787 35030.835540 :RTO003: 3 15.200779 0.000000 304.050004 319.250783 :RTO004: 4 321.195906 0.000000 350518.816215 350840.012121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213535 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000032 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000032 for atom 2 spin 1) 0.0000024 :BIG check (qbig,qrms,qtot) 0.106D-05 0.173D-05 0.236D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10923 DISTAN 0.276D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.271D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.156D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.861D+00 :INFO : Block 4 0.186D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.275D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.2798 Expected 0.2230 Next 0.6384 All 0.1557 :INFO : Bounds 0.400D+00 0.200D+00 0.157D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 2.749 RED 0.280 PRED 0.223 NEXT 0.638 :INFO : DMIXM and Projections 0.157D+00 0.638D+00 :DIRP : |BROYD|= 0.602D-04 |PRATT|= 0.129D-04 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.811D-04 |PRATT|= 0.184D-04 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232317 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.083 0.000 0.000 155.083 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.418 0.000 0.000 121.418 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.083 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.418 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.083000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.418000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE889:889. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.84602 *10**21 V / m**2 V20 TOT/SRF= 0.73268 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42301 0.00000 0.00000 -0.42301 0.00000 0.00000 0.00000 -0.42301 0.00000 0.00000 -0.42301 0.00000 0.00000 0.00000 0.84602 0.00000 0.00000 0.84602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95685 *10**21 V / m**2 V20 TOT/SRF= -1.69468 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97843 0.00000 0.00000 0.97843 0.00000 0.00000 0.00000 0.97843 0.00000 0.00000 0.97843 0.00000 0.00000 0.00000 -1.95685 0.00000 0.00000 -1.95685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07831 *10**21 V / m**2 V20 TOT/SRF= 0.93385 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 1.07831 0.00000 0.00000 1.07831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89462E-01 :EFG004: EFG = 3.37040 *10**21 V / m**2 V20 TOT/SRF= 2.91886 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68520 0.00000 0.00000 -1.68520 0.00000 0.00000 0.00000 -1.68520 0.00000 0.00000 -1.68520 0.00000 0.00000 0.00000 3.37040 0.00000 0.00000 3.37040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.068 0.000 0.000 740.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.561 0.000 0.000 884.561 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583555E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653637E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653637E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216276E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216276E-02 :DEN : DENSITY INTEGRALS = -19163.378614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450654 -3.3450654 -3.3409610 -3.3409610 -3.3351623 :EIG00006: -3.3342903 -1.9699910 -1.9697488 -1.9691655 -1.9691655 :EIG00011: -1.9691086 -1.9691086 -1.9690048 -1.9689849 -1.9681257 :EIG00016: -1.9680802 -1.7318396 -1.7151673 -0.7947381 -0.6966736 :EIG00021: -0.5456569 -0.5456569 -0.5191178 -0.5105933 -0.5105933 :EIG00026: -0.4260477 -0.2543047 -0.1731290 0.2466957 0.2830441 :EIG00031: 0.2856543 0.3035128 0.3035128 0.3386814 0.3386814 :EIG00036: 0.3439196 0.3945916 0.4135161 0.4135161 0.4140294 :EIG00041: 0.4140294 0.4920492 0.5300729 0.5306336 0.5574805 :EIG00046: 0.5574805 0.5724642 0.6798064 0.7547792 0.7547792 :EIG00051: 0.7580630 0.7830809 0.8341125 0.8355032 0.8365026 :EIG00056: 0.8476247 0.8476247 0.8566722 0.8566722 0.8584493 :EIG00061: 0.8619376 0.8664222 0.8664222 0.8737661 0.8822750 :EIG00066: 0.8822750 0.8997039 0.9359881 0.9628379 0.9929207 :EIG00071: 1.0101813 1.0599983 1.0796987 1.0869596 1.0869596 :EIG00076: 1.1075379 1.1075379 1.1827724 1.2506452 1.2506452 :EIG00081: 1.2673695 1.3575413 1.4378000 1.4616396 1.4616396 :EIG00086: 1.5270760 1.5308383 1.5705659 1.5767814 1.5767814 :EIG00091: 1.6784277 1.6784277 1.6931162 1.7609113 1.8689667 :EIG00096: 1.9086486 1.9086486 1.9480272 1.9673736 1.9673736 :EIG00101: 1.9685274 1.9909280 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401023 0.443206 2.00000000 :BAN00041: 41 0.413534 0.460367 2.00000000 :BAN00042: 42 0.442452 0.496489 2.00000000 :BAN00043: 43 0.452413 0.530075 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173252 :BAN00045: 45 0.496456 0.558974 1.93235577 :BAN00046: 46 0.498415 0.558974 1.90560590 :BAN00047: 47 0.516192 0.658508 0.09587834 :BAN00048: 48 0.519753 0.681884 0.08442746 :BAN00049: 49 0.595490 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744229 0.834974 0.00000000 :BAN00052: 52 0.783081 0.836182 0.00000000 :BAN00053: 53 0.821862 0.841578 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.918031 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921795 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209015 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499056 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373738 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842787028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241864611 Ry :2S 001: 2S -59.165307640 Ry :2PP001: 2P* -50.867615233 Ry :2P 001: 2P -49.950184079 Ry :3S 001: 3S -5.833913249 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.995 0.000 0.000 -584.995 :1S 002: 1S -860.074154877 Ry :2S 002: 2S -108.206368069 Ry :2PP002: 2P* -96.562949116 Ry :2P 002: 2P -93.875661318 Ry :3S 002: 3S -12.963182988 Ry :3PP002: 3P* -9.052139554 Ry :3P 002: 3P -8.683087695 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545781052 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.149 0.000 0.000 -763.149 :1S 004: 1S -2844.676121445 Ry :2S 004: 2S -451.660289668 Ry :2PP004: 2P* -425.874597997 Ry :2P 004: 2P -395.509245091 Ry :3S 004: 3S -95.665085951 Ry :3PP004: 3P* -84.799129322 Ry :3P 004: 3P -78.880640575 Ry :3DD004: 3D* -59.858811253 Ry :3D 004: 3D -58.592651501 Ry :4S 004: 4S -18.370943046 Ry :4PP004: 4P* -14.374132826 Ry :4P 004: 4P -13.116369164 Ry :4DD004: 4D* -6.567948963 Ry :4D 004: 4D -6.349833511 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840943 0.000000 14883.134237 14888.975180 :RTO002: 2 39.263228 0.000000 34991.573807 35030.837035 :RTO003: 3 15.200789 0.000000 304.050004 319.250793 :RTO004: 4 321.196332 0.000000 350518.815826 350840.012159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232317 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213530 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0006558 for atom 1 spin 1) 0.0002321 :BIG check (qbig,qrms,qtot) 0.219D-03 0.245D-03 0.232D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.434D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.214D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.157D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.883D+00 :INFO : Block 4 0.185D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.278D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 56.9391 Expected 0.6384 Next 0.0187 All 56.9152 :INFO : Bounds 0.783D-01 0.200D+00 0.535D+01 0.783D-01 :DIRM : MEMORY 8/8 RESCALE 2.785 RED 56.939 PRED 0.638 NEXT 0.019 :INFO : DMIXM and Projections 0.783D-01 0.187D-01 :DIRP : |BROYD|= 0.605D-04 |PRATT|= 0.103D-03 ANGLE= 83.1 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.527D-03 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471981 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.073 0.000 0.000 155.073 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.412 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.073 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.073000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.412000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE890:890. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.84632 *10**21 V / m**2 V20 TOT/SRF= 0.73293 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42316 0.00000 0.00000 -0.42316 0.00000 0.00000 0.00000 -0.42316 0.00000 0.00000 -0.42316 0.00000 0.00000 0.00000 0.84632 0.00000 0.00000 0.84632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95653 *10**21 V / m**2 V20 TOT/SRF= -1.69441 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97827 0.00000 0.00000 0.97827 0.00000 0.00000 0.00000 0.97827 0.00000 0.00000 0.97827 0.00000 0.00000 0.00000 -1.95653 0.00000 0.00000 -1.95653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07828 *10**21 V / m**2 V20 TOT/SRF= 0.93382 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 1.07828 0.00000 0.00000 1.07828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89463E-01 :EFG004: EFG = 3.37069 *10**21 V / m**2 V20 TOT/SRF= 2.91910 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68534 0.00000 0.00000 -1.68534 0.00000 0.00000 0.00000 -1.68534 0.00000 0.00000 -1.68534 0.00000 0.00000 0.00000 3.37069 0.00000 0.00000 3.37069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.125 0.000 0.000 740.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.651 0.000 0.000 884.651 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653650E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653650E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216273E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216273E-02 :DEN : DENSITY INTEGRALS = -19163.379025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450632 -3.3450632 -3.3409587 -3.3409587 -3.3351619 :EIG00006: -3.3342898 -1.9699878 -1.9697456 -1.9691623 -1.9691623 :EIG00011: -1.9691054 -1.9691054 -1.9690016 -1.9689817 -1.9681225 :EIG00016: -1.9680771 -1.7318389 -1.7151666 -0.7947373 -0.6966727 :EIG00021: -0.5456561 -0.5456561 -0.5191174 -0.5105924 -0.5105924 :EIG00026: -0.4260472 -0.2543037 -0.1731274 0.2466969 0.2830452 :EIG00031: 0.2856555 0.3035136 0.3035136 0.3386820 0.3386820 :EIG00036: 0.3439206 0.3945930 0.4135170 0.4135170 0.4140303 :EIG00041: 0.4140303 0.4920495 0.5300747 0.5306344 0.5574811 :EIG00046: 0.5574811 0.5724662 0.6798077 0.7547806 0.7547806 :EIG00051: 0.7580637 0.7830815 0.8341130 0.8355044 0.8365033 :EIG00056: 0.8476254 0.8476254 0.8566727 0.8566727 0.8584500 :EIG00061: 0.8619382 0.8664226 0.8664226 0.8737667 0.8822756 :EIG00066: 0.8822756 0.8997051 0.9359884 0.9628388 0.9929212 :EIG00071: 1.0101824 1.0599986 1.0796998 1.0869604 1.0869604 :EIG00076: 1.1075384 1.1075384 1.1827738 1.2506462 1.2506462 :EIG00081: 1.2673700 1.3575419 1.4378012 1.4616406 1.4616406 :EIG00086: 1.5270769 1.5308399 1.5705664 1.5767817 1.5767817 :EIG00091: 1.6784291 1.6784291 1.6931164 1.7609120 1.8689673 :EIG00096: 1.9086492 1.9086492 1.9480278 1.9673748 1.9673748 :EIG00101: 1.9685281 1.9909290 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370305 0.421625 2.00000000 :BAN00039: 39 0.378867 0.441374 2.00000000 :BAN00040: 40 0.401024 0.443207 2.00000000 :BAN00041: 41 0.413535 0.460369 2.00000000 :BAN00042: 42 0.442453 0.496489 2.00000000 :BAN00043: 43 0.452415 0.530077 2.00000000 :BAN00044: 44 0.460547 0.547947 1.98173294 :BAN00045: 45 0.496458 0.558975 1.93235653 :BAN00046: 46 0.498416 0.558975 1.90560679 :BAN00047: 47 0.516193 0.658509 0.09587755 :BAN00048: 48 0.519754 0.681886 0.08442619 :BAN00049: 49 0.595491 0.754781 0.00000000 :BAN00050: 50 0.595948 0.754781 0.00000000 :BAN00051: 51 0.744230 0.834975 0.00000000 :BAN00052: 52 0.783082 0.836182 0.00000000 :BAN00053: 53 0.821863 0.841579 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.917486 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824225 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921763 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209010 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373799 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842649328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241860934 Ry :2S 001: 2S -59.165303740 Ry :2PP001: 2P* -50.867611317 Ry :2P 001: 2P -49.950180165 Ry :3S 001: 3S -5.833911450 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.031 0.000 0.000 -585.031 :1S 002: 1S -860.074151714 Ry :2S 002: 2S -108.206365033 Ry :2PP002: 2P* -96.562946072 Ry :2P 002: 2P -93.875658275 Ry :3S 002: 3S -12.963179744 Ry :3PP002: 3P* -9.052136315 Ry :3P 002: 3P -8.683084454 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780022 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.229 0.000 0.000 -763.229 :1S 004: 1S -2844.676119859 Ry :2S 004: 2S -451.660288352 Ry :2PP004: 2P* -425.874596616 Ry :2P 004: 2P -395.509243733 Ry :3S 004: 3S -95.665085188 Ry :3PP004: 3P* -84.799128532 Ry :3P 004: 3P -78.880639811 Ry :3DD004: 3D* -59.858810415 Ry :3D 004: 3D -58.592650673 Ry :4S 004: 4S -18.370942675 Ry :4PP004: 4P* -14.374132454 Ry :4P 004: 4P -13.116368798 Ry :4DD004: 4D* -6.567948588 Ry :4D 004: 4D -6.349833136 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840961 0.000000 14883.134140 14888.975101 :RTO002: 2 39.263182 0.000000 34991.573770 35030.836951 :RTO003: 3 15.200789 0.000000 304.050004 319.250793 :RTO004: 4 321.196358 0.000000 350518.816221 350840.012579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234649 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471981 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000414 :DIS : CHARGE DISTANCE ( 0.0006426 for atom 1 spin 1) 0.0002275 :BIG check (qbig,qrms,qtot) 0.214D-03 0.239D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10922 DISTAN 0.429D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.158D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.908D+00 :INFO : Block 4 0.190D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.282D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.9836 Expected 0.0187 Next 0.0116 All 0.9792 :INFO : Bounds 0.800D-01 0.200D+00 0.862D+01 0.800D-01 :DIRM : MEMORY 8/8 RESCALE 2.816 RED 0.984 PRED 0.019 NEXT 0.012 :INFO : DMIXM and Projections 0.800D-01 0.116D-01 :DIRP : |BROYD|= 0.713D-04 |PRATT|= 0.105D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.527D-03 ANGLE= 145.5 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447442 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.094 0.000 0.000 155.094 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.094 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE891:891. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.84609 *10**21 V / m**2 V20 TOT/SRF= 0.73273 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42304 0.00000 0.00000 -0.42304 0.00000 0.00000 0.00000 -0.42304 0.00000 0.00000 -0.42304 0.00000 0.00000 0.00000 0.84609 0.00000 0.00000 0.84609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95714 *10**21 V / m**2 V20 TOT/SRF= -1.69494 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97857 0.00000 0.00000 0.97857 0.00000 0.00000 0.00000 0.97857 0.00000 0.00000 0.97857 0.00000 0.00000 0.00000 -1.95714 0.00000 0.00000 -1.95714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07829 *10**21 V / m**2 V20 TOT/SRF= 0.93382 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 -0.53914 0.00000 0.00000 -0.53914 0.00000 0.00000 0.00000 1.07829 0.00000 0.00000 1.07829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89461E-01 :EFG004: EFG = 3.37002 *10**21 V / m**2 V20 TOT/SRF= 2.91852 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68501 0.00000 0.00000 -1.68501 0.00000 0.00000 0.00000 -1.68501 0.00000 0.00000 -1.68501 0.00000 0.00000 0.00000 3.37002 0.00000 0.00000 3.37002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.068 0.000 0.000 740.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.559 0.000 0.000 884.559 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653636E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653636E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216280E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216280E-02 :DEN : DENSITY INTEGRALS = -19163.378233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28833 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450662 -3.3450662 -3.3409619 -3.3409619 -3.3351625 :EIG00006: -3.3342905 -1.9699924 -1.9697503 -1.9691668 -1.9691668 :EIG00011: -1.9691099 -1.9691099 -1.9690062 -1.9689863 -1.9681269 :EIG00016: -1.9680815 -1.7318411 -1.7151687 -0.7947392 -0.6966747 :EIG00021: -0.5456584 -0.5456584 -0.5191189 -0.5105948 -0.5105948 :EIG00026: -0.4260487 -0.2543044 -0.1731292 0.2466949 0.2830442 :EIG00031: 0.2856532 0.3035117 0.3035117 0.3386815 0.3386815 :EIG00036: 0.3439197 0.3945917 0.4135152 0.4135152 0.4140297 :EIG00041: 0.4140297 0.4920494 0.5300726 0.5306335 0.5574807 :EIG00046: 0.5574807 0.5724636 0.6798060 0.7547786 0.7547786 :EIG00051: 0.7580620 0.7830798 0.8341109 0.8355030 0.8365024 :EIG00056: 0.8476230 0.8476230 0.8566707 0.8566707 0.8584476 :EIG00061: 0.8619364 0.8664206 0.8664206 0.8737646 0.8822733 :EIG00066: 0.8822733 0.8997025 0.9359869 0.9628368 0.9929200 :EIG00071: 1.0101799 1.0599983 1.0796980 1.0869594 1.0869594 :EIG00076: 1.1075372 1.1075372 1.1827717 1.2506447 1.2506447 :EIG00081: 1.2673690 1.3575411 1.4377998 1.4616392 1.4616392 :EIG00086: 1.5270761 1.5308375 1.5705663 1.5767817 1.5767817 :EIG00091: 1.6784268 1.6784268 1.6931171 1.7609110 1.8689668 :EIG00096: 1.9086487 1.9086487 1.9480265 1.9673731 1.9673731 :EIG00101: 1.9685270 1.9909272 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421625 2.00000000 :BAN00039: 39 0.378867 0.441373 2.00000000 :BAN00040: 40 0.401022 0.443207 2.00000000 :BAN00041: 41 0.413533 0.460367 2.00000000 :BAN00042: 42 0.442453 0.496489 2.00000000 :BAN00043: 43 0.452413 0.530075 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173263 :BAN00045: 45 0.496456 0.558974 1.93235494 :BAN00046: 46 0.498415 0.558974 1.90560564 :BAN00047: 47 0.516192 0.658507 0.09587881 :BAN00048: 48 0.519753 0.681884 0.08442798 :BAN00049: 49 0.595489 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744228 0.834973 0.00000000 :BAN00052: 52 0.783080 0.836180 0.00000000 :BAN00053: 53 0.821861 0.841577 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.918263 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824232 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921790 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209019 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499058 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373666 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842856942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241868829 Ry :2S 001: 2S -59.165311773 Ry :2PP001: 2P* -50.867619435 Ry :2P 001: 2P -49.950188274 Ry :3S 001: 3S -5.833914139 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.001 0.000 0.000 -585.001 :1S 002: 1S -860.074156114 Ry :2S 002: 2S -108.206369170 Ry :2PP002: 2P* -96.562950223 Ry :2P 002: 2P -93.875662424 Ry :3S 002: 3S -12.963184377 Ry :3PP002: 3P* -9.052140941 Ry :3P 002: 3P -8.683089087 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545781920 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.148 0.000 0.000 -763.148 :1S 004: 1S -2844.676123456 Ry :2S 004: 2S -451.660291673 Ry :2PP004: 2P* -425.874600004 Ry :2P 004: 2P -395.509247098 Ry :3S 004: 3S -95.665087910 Ry :3PP004: 3P* -84.799131284 Ry :3P 004: 3P -78.880642534 Ry :3DD004: 3D* -59.858813220 Ry :3D 004: 3D -58.592653467 Ry :4S 004: 4S -18.370944849 Ry :4PP004: 4P* -14.374134619 Ry :4P 004: 4P -13.116370946 Ry :4DD004: 4D* -6.567950718 Ry :4D 004: 4D -6.349835261 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840924 0.000000 14883.134317 14888.975241 :RTO002: 2 39.263252 0.000000 34991.573822 35030.837073 :RTO003: 3 15.200788 0.000000 304.050004 319.250792 :RTO004: 4 321.196360 0.000000 350518.815790 350840.012150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234715 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213745 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0006722 for atom 1 spin 1) 0.0002380 :BIG check (qbig,qrms,qtot) 0.224D-03 0.251D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.444D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.219D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.160D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.944D+00 :INFO : Block 4 0.232D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 1.0409 Expected 0.0116 Next 0.0104 All 1.0463 :INFO : Bounds 0.764D-01 0.200D+00 0.966D+01 0.764D-01 :DIRM : MEMORY 8/8 RESCALE 2.906 RED 1.041 PRED 0.012 NEXT 0.010 :INFO : DMIXM and Projections 0.764D-01 0.104D-01 :DIRP : |BROYD|= 0.393D-04 |PRATT|= 0.107D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.528D-03 ANGLE= 20.4 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447440 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.067 0.000 0.000 155.067 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.067 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.067000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE892:892. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.84594 *10**21 V / m**2 V20 TOT/SRF= 0.73261 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42297 0.00000 0.00000 -0.42297 0.00000 0.00000 0.00000 -0.42297 0.00000 0.00000 -0.42297 0.00000 0.00000 0.00000 0.84594 0.00000 0.00000 0.84594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95664 *10**21 V / m**2 V20 TOT/SRF= -1.69450 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97832 0.00000 0.00000 0.97832 0.00000 0.00000 0.00000 0.97832 0.00000 0.00000 0.97832 0.00000 0.00000 0.00000 -1.95664 0.00000 0.00000 -1.95664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07832 *10**21 V / m**2 V20 TOT/SRF= 0.93385 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 1.07832 0.00000 0.00000 1.07832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89463E-01 :EFG004: EFG = 3.37048 *10**21 V / m**2 V20 TOT/SRF= 2.91892 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68524 0.00000 0.00000 -1.68524 0.00000 0.00000 0.00000 -1.68524 0.00000 0.00000 -1.68524 0.00000 0.00000 0.00000 3.37048 0.00000 0.00000 3.37048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.096 0.000 0.000 740.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.542 0.000 0.000 884.542 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983965E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983965E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653630E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216277E-02 :DEN : DENSITY INTEGRALS = -19163.378825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450649 -3.3450649 -3.3409605 -3.3409605 -3.3351622 :EIG00006: -3.3342901 -1.9699905 -1.9697484 -1.9691651 -1.9691651 :EIG00011: -1.9691082 -1.9691082 -1.9690043 -1.9689844 -1.9681253 :EIG00016: -1.9680799 -1.7318386 -1.7151663 -0.7947374 -0.6966729 :EIG00021: -0.5456560 -0.5456560 -0.5191171 -0.5105923 -0.5105923 :EIG00026: -0.4260471 -0.2543053 -0.1731293 0.2466962 0.2830438 :EIG00031: 0.2856552 0.3035135 0.3035135 0.3386811 0.3386811 :EIG00036: 0.3439195 0.3945913 0.4135168 0.4135168 0.4140290 :EIG00041: 0.4140290 0.4920489 0.5300730 0.5306336 0.5574802 :EIG00046: 0.5574802 0.5724644 0.6798066 0.7547793 0.7547793 :EIG00051: 0.7580635 0.7830815 0.8341136 0.8355030 0.8365025 :EIG00056: 0.8476258 0.8476258 0.8566731 0.8566731 0.8584503 :EIG00061: 0.8619382 0.8664231 0.8664231 0.8737671 0.8822761 :EIG00066: 0.8822761 0.8997048 0.9359887 0.9628387 0.9929211 :EIG00071: 1.0101822 1.0599982 1.0796991 1.0869597 1.0869597 :EIG00076: 1.1075382 1.1075382 1.1827727 1.2506454 1.2506454 :EIG00081: 1.2673697 1.3575413 1.4378000 1.4616398 1.4616398 :EIG00086: 1.5270756 1.5308385 1.5705653 1.5767812 1.5767812 :EIG00091: 1.6784282 1.6784282 1.6931152 1.7609115 1.8689664 :EIG00096: 1.9086484 1.9086484 1.9480278 1.9673738 1.9673738 :EIG00101: 1.9685277 1.9909285 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401024 0.443206 2.00000000 :BAN00041: 41 0.413535 0.460367 2.00000000 :BAN00042: 42 0.442452 0.496488 2.00000000 :BAN00043: 43 0.452413 0.530075 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173242 :BAN00045: 45 0.496456 0.558974 1.93235625 :BAN00046: 46 0.498415 0.558974 1.90560601 :BAN00047: 47 0.516192 0.658508 0.09587808 :BAN00048: 48 0.519753 0.681884 0.08442725 :BAN00049: 49 0.595490 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744229 0.834975 0.00000000 :BAN00052: 52 0.783081 0.836183 0.00000000 :BAN00053: 53 0.821863 0.841579 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.917908 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921789 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373762 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999983 :SUM : SUM OF EIGENVALUES = -81.842759852 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861719 Ry :2S 001: 2S -59.165304993 Ry :2PP001: 2P* -50.867612515 Ry :2P 001: 2P -49.950181368 Ry :3S 001: 3S -5.833912745 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.006 0.000 0.000 -585.006 :1S 002: 1S -860.074153848 Ry :2S 002: 2S -108.206367235 Ry :2PP002: 2P* -96.562948251 Ry :2P 002: 2P -93.875660456 Ry :3S 002: 3S -12.963182508 Ry :3PP002: 3P* -9.052139078 Ry :3P 002: 3P -8.683087226 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780723 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.132 0.000 0.000 -763.132 :1S 004: 1S -2844.676120440 Ry :2S 004: 2S -451.660288629 Ry :2PP004: 2P* -425.874596964 Ry :2P 004: 2P -395.509244056 Ry :3S 004: 3S -95.665084882 Ry :3PP004: 3P* -84.799128254 Ry :3P 004: 3P -78.880639507 Ry :3DD004: 3D* -59.858810186 Ry :3D 004: 3D -58.592650434 Ry :4S 004: 4S -18.370942001 Ry :4PP004: 4P* -14.374131783 Ry :4P 004: 4P -13.116368125 Ry :4DD004: 4D* -6.567947931 Ry :4D 004: 4D -6.349832479 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840954 0.000000 14883.134156 14888.975109 :RTO002: 2 39.263225 0.000000 34991.573757 35030.836982 :RTO003: 3 15.200790 0.000000 304.050004 319.250795 :RTO004: 4 321.196319 0.000000 350518.815789 350840.012108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213750 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0006451 for atom 1 spin 1) 0.0002289 :BIG check (qbig,qrms,qtot) 0.215D-03 0.241D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10913 DISTAN 0.430D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.210D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.162D+01 :INFO : Block 2 0.560D+00 :INFO : Block 3 0.982D+00 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.299D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.9648 Expected 0.0104 Next 0.0107 All 0.9613 :INFO : Bounds 0.795D-01 0.200D+00 0.934D+01 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 2.993 RED 0.965 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.795D-01 0.107D-01 :DIRP : |BROYD|= 0.281D-05 |PRATT|= 0.111D-03 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.700D-05 |PRATT|= 0.529D-03 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.090 0.000 0.000 155.090 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.090 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE893:893. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.84592 *10**21 V / m**2 V20 TOT/SRF= 0.73259 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42296 0.00000 0.00000 -0.42296 0.00000 0.00000 0.00000 -0.42296 0.00000 0.00000 -0.42296 0.00000 0.00000 0.00000 0.84592 0.00000 0.00000 0.84592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95660 *10**21 V / m**2 V20 TOT/SRF= -1.69446 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97830 0.00000 0.00000 0.97830 0.00000 0.00000 0.00000 0.97830 0.00000 0.00000 0.97830 0.00000 0.00000 0.00000 -1.95660 0.00000 0.00000 -1.95660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07832 *10**21 V / m**2 V20 TOT/SRF= 0.93386 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 1.07832 0.00000 0.00000 1.07832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89463E-01 :EFG004: EFG = 3.37051 *10**21 V / m**2 V20 TOT/SRF= 2.91895 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68526 0.00000 0.00000 -1.68526 0.00000 0.00000 0.00000 -1.68526 0.00000 0.00000 -1.68526 0.00000 0.00000 0.00000 3.37051 0.00000 0.00000 3.37051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.094 0.000 0.000 740.094 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.540 0.000 0.000 884.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653629E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216277E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216277E-02 :DEN : DENSITY INTEGRALS = -19163.378832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450649 -3.3450649 -3.3409605 -3.3409605 -3.3351622 :EIG00006: -3.3342901 -1.9699904 -1.9697483 -1.9691650 -1.9691650 :EIG00011: -1.9691081 -1.9691081 -1.9690042 -1.9689844 -1.9681252 :EIG00016: -1.9680798 -1.7318386 -1.7151663 -0.7947373 -0.6966728 :EIG00021: -0.5456559 -0.5456559 -0.5191171 -0.5105923 -0.5105923 :EIG00026: -0.4260470 -0.2543053 -0.1731293 0.2466962 0.2830438 :EIG00031: 0.2856552 0.3035135 0.3035135 0.3386811 0.3386811 :EIG00036: 0.3439195 0.3945913 0.4135168 0.4135168 0.4140290 :EIG00041: 0.4140290 0.4920489 0.5300730 0.5306336 0.5574802 :EIG00046: 0.5574802 0.5724644 0.6798066 0.7547794 0.7547794 :EIG00051: 0.7580636 0.7830815 0.8341136 0.8355030 0.8365024 :EIG00056: 0.8476258 0.8476258 0.8566731 0.8566731 0.8584503 :EIG00061: 0.8619382 0.8664231 0.8664231 0.8737671 0.8822761 :EIG00066: 0.8822761 0.8997049 0.9359887 0.9628387 0.9929211 :EIG00071: 1.0101823 1.0599982 1.0796991 1.0869597 1.0869597 :EIG00076: 1.1075382 1.1075382 1.1827727 1.2506455 1.2506455 :EIG00081: 1.2673697 1.3575413 1.4378000 1.4616398 1.4616398 :EIG00086: 1.5270756 1.5308385 1.5705653 1.5767812 1.5767812 :EIG00091: 1.6784282 1.6784282 1.6931152 1.7609115 1.8689663 :EIG00096: 1.9086484 1.9086484 1.9480278 1.9673738 1.9673738 :EIG00101: 1.9685277 1.9909285 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401024 0.443206 2.00000000 :BAN00041: 41 0.413535 0.460367 2.00000000 :BAN00042: 42 0.442452 0.496488 2.00000000 :BAN00043: 43 0.452413 0.530075 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173243 :BAN00045: 45 0.496456 0.558974 1.93235627 :BAN00046: 46 0.498415 0.558974 1.90560603 :BAN00047: 47 0.516192 0.658508 0.09587806 :BAN00048: 48 0.519753 0.681884 0.08442721 :BAN00049: 49 0.595490 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744229 0.834975 0.00000000 :BAN00052: 52 0.783082 0.836183 0.00000000 :BAN00053: 53 0.821863 0.841579 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.917906 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921793 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373766 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842753798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861770 Ry :2S 001: 2S -59.165304952 Ry :2PP001: 2P* -50.867612484 Ry :2P 001: 2P -49.950181336 Ry :3S 001: 3S -5.833912735 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.005 0.000 0.000 -585.005 :1S 002: 1S -860.074153810 Ry :2S 002: 2S -108.206367204 Ry :2PP002: 2P* -96.562948219 Ry :2P 002: 2P -93.875660425 Ry :3S 002: 3S -12.963182449 Ry :3PP002: 3P* -9.052139018 Ry :3P 002: 3P -8.683087165 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780582 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.130 0.000 0.000 -763.130 :1S 004: 1S -2844.676120412 Ry :2S 004: 2S -451.660288598 Ry :2PP004: 2P* -425.874596933 Ry :2P 004: 2P -395.509244025 Ry :3S 004: 3S -95.665084852 Ry :3PP004: 3P* -84.799128225 Ry :3P 004: 3P -78.880639478 Ry :3DD004: 3D* -59.858810157 Ry :3D 004: 3D -58.592650405 Ry :4S 004: 4S -18.370941977 Ry :4PP004: 4P* -14.374131760 Ry :4P 004: 4P -13.116368103 Ry :4DD004: 4D* -6.567947909 Ry :4D 004: 4D -6.349832458 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840954 0.000000 14883.134152 14888.975106 :RTO002: 2 39.263223 0.000000 34991.573755 35030.836978 :RTO003: 3 15.200790 0.000000 304.050004 319.250794 :RTO004: 4 321.196319 0.000000 350518.815772 350840.012092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213749 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0006451 for atom 1 spin 1) 0.0002288 :BIG check (qbig,qrms,qtot) 0.215D-03 0.241D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.429D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.211D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.164D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.994D+00 :INFO : Block 4 0.278D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.9991 Expected 0.0107 Next 0.0103 All 1.0007 :INFO : Bounds 0.795D-01 0.200D+00 0.975D+01 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 3.027 RED 0.999 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.795D-01 0.103D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.112D-03 ANGLE= 93.5 DEGREES :DIRB : |BROYD|= 0.220D-04 |PRATT|= 0.529D-03 ANGLE= 97.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.089 0.000 0.000 155.089 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.089 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE894:894. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.84597 *10**21 V / m**2 V20 TOT/SRF= 0.73263 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42298 0.00000 0.00000 -0.42298 0.00000 0.00000 0.00000 -0.42298 0.00000 0.00000 -0.42298 0.00000 0.00000 0.00000 0.84597 0.00000 0.00000 0.84597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95663 *10**21 V / m**2 V20 TOT/SRF= -1.69449 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97831 0.00000 0.00000 0.97831 0.00000 0.00000 0.00000 0.97831 0.00000 0.00000 0.97831 0.00000 0.00000 0.00000 -1.95663 0.00000 0.00000 -1.95663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07832 *10**21 V / m**2 V20 TOT/SRF= 0.93386 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 -0.53916 0.00000 0.00000 -0.53916 0.00000 0.00000 0.00000 1.07832 0.00000 0.00000 1.07832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89463E-01 :EFG004: EFG = 3.37059 *10**21 V / m**2 V20 TOT/SRF= 2.91902 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68530 0.00000 0.00000 -1.68530 0.00000 0.00000 0.00000 -1.68530 0.00000 0.00000 -1.68530 0.00000 0.00000 0.00000 3.37059 0.00000 0.00000 3.37059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.081 0.000 0.000 740.081 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.545 0.000 0.000 884.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653633E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216274E-02 :DEN : DENSITY INTEGRALS = -19163.378803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450657 -3.3450657 -3.3409613 -3.3409613 -3.3351631 :EIG00006: -3.3342911 -1.9699906 -1.9697485 -1.9691652 -1.9691652 :EIG00011: -1.9691083 -1.9691083 -1.9690044 -1.9689846 -1.9681254 :EIG00016: -1.9680800 -1.7318384 -1.7151661 -0.7947373 -0.6966728 :EIG00021: -0.5456558 -0.5456558 -0.5191168 -0.5105921 -0.5105921 :EIG00026: -0.4260469 -0.2543052 -0.1731292 0.2466962 0.2830436 :EIG00031: 0.2856553 0.3035136 0.3035136 0.3386808 0.3386808 :EIG00036: 0.3439193 0.3945908 0.4135168 0.4135168 0.4140288 :EIG00041: 0.4140288 0.4920483 0.5300723 0.5306331 0.5574797 :EIG00046: 0.5574797 0.5724637 0.6798066 0.7547791 0.7547791 :EIG00051: 0.7580635 0.7830817 0.8341139 0.8355028 0.8365026 :EIG00056: 0.8476261 0.8476261 0.8566734 0.8566734 0.8584506 :EIG00061: 0.8619385 0.8664235 0.8664235 0.8737674 0.8822764 :EIG00066: 0.8822764 0.8997050 0.9359889 0.9628388 0.9929213 :EIG00071: 1.0101824 1.0599981 1.0796992 1.0869598 1.0869598 :EIG00076: 1.1075383 1.1075383 1.1827728 1.2506455 1.2506455 :EIG00081: 1.2673697 1.3575413 1.4378000 1.4616399 1.4616399 :EIG00086: 1.5270755 1.5308388 1.5705654 1.5767811 1.5767811 :EIG00091: 1.6784282 1.6784282 1.6931153 1.7609115 1.8689665 :EIG00096: 1.9086485 1.9086485 1.9480277 1.9673738 1.9673738 :EIG00101: 1.9685277 1.9909285 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378866 0.441372 2.00000000 :BAN00040: 40 0.401024 0.443205 2.00000000 :BAN00041: 41 0.413535 0.460367 2.00000000 :BAN00042: 42 0.442451 0.496488 2.00000000 :BAN00043: 43 0.452413 0.530075 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173245 :BAN00045: 45 0.496456 0.558973 1.93235668 :BAN00046: 46 0.498414 0.558973 1.90560619 :BAN00047: 47 0.516191 0.658508 0.09587792 :BAN00048: 48 0.519752 0.681884 0.08442677 :BAN00049: 49 0.595489 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744229 0.834976 0.00000000 :BAN00052: 52 0.783082 0.836183 0.00000000 :BAN00053: 53 0.821863 0.841580 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.917857 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824228 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921774 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209016 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499054 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373775 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842773166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241863848 Ry :2S 001: 2S -59.165306726 Ry :2PP001: 2P* -50.867614310 Ry :2P 001: 2P -49.950183158 Ry :3S 001: 3S -5.833913662 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.998 0.000 0.000 -584.998 :1S 002: 1S -860.074154452 Ry :2S 002: 2S -108.206367752 Ry :2PP002: 2P* -96.562948787 Ry :2P 002: 2P -93.875660990 Ry :3S 002: 3S -12.963182659 Ry :3PP002: 3P* -9.052139225 Ry :3P 002: 3P -8.683087366 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780620 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.134 0.000 0.000 -763.134 :1S 004: 1S -2844.676119773 Ry :2S 004: 2S -451.660288005 Ry :2PP004: 2P* -425.874596330 Ry :2P 004: 2P -395.509243426 Ry :3S 004: 3S -95.665084337 Ry :3PP004: 3P* -84.799127705 Ry :3P 004: 3P -78.880638962 Ry :3DD004: 3D* -59.858809630 Ry :3D 004: 3D -58.592649880 Ry :4S 004: 4S -18.370941569 Ry :4PP004: 4P* -14.374131357 Ry :4P 004: 4P -13.116367705 Ry :4DD004: 4D* -6.567947525 Ry :4D 004: 4D -6.349832076 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840955 0.000000 14883.134191 14888.975147 :RTO002: 2 39.263222 0.000000 34991.573791 35030.837014 :RTO003: 3 15.200790 0.000000 304.050004 319.250795 :RTO004: 4 321.196306 0.000000 350518.815792 350840.012098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213749 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213525 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000378 :DIS : CHARGE DISTANCE ( 0.0006490 for atom 1 spin 1) 0.0002292 :BIG check (qbig,qrms,qtot) 0.216D-03 0.242D-03 0.229D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10914 DISTAN 0.429D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.212D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.164D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.278D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 1.0028 Expected 0.0103 Next 0.0104 All 1.0060 :INFO : Bounds 0.790D-01 0.200D+00 0.963D+01 0.790D-01 :DIRM : MEMORY 8/8 RESCALE 3.044 RED 1.003 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.790D-01 0.104D-01 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.112D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.478D-04 |PRATT|= 0.529D-03 ANGLE= 125.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447442 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.083 0.000 0.000 155.083 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.083 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.083000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE895:895. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.84606 *10**21 V / m**2 V20 TOT/SRF= 0.73271 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42303 0.00000 0.00000 -0.42303 0.00000 0.00000 0.00000 -0.42303 0.00000 0.00000 -0.42303 0.00000 0.00000 0.00000 0.84606 0.00000 0.00000 0.84606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95678 *10**21 V / m**2 V20 TOT/SRF= -1.69462 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97839 0.00000 0.00000 0.97839 0.00000 0.00000 0.00000 0.97839 0.00000 0.00000 0.97839 0.00000 0.00000 0.00000 -1.95678 0.00000 0.00000 -1.95678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07833 *10**21 V / m**2 V20 TOT/SRF= 0.93386 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 1.07833 0.00000 0.00000 1.07833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89462E-01 :EFG004: EFG = 3.37056 *10**21 V / m**2 V20 TOT/SRF= 2.91899 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68528 0.00000 0.00000 -1.68528 0.00000 0.00000 0.00000 -1.68528 0.00000 0.00000 -1.68528 0.00000 0.00000 0.00000 3.37056 0.00000 0.00000 3.37056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.041 0.000 0.000 740.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.540 0.000 0.000 884.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653634E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653634E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216275E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216275E-02 :DEN : DENSITY INTEGRALS = -19163.378652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450649 -3.3450649 -3.3409605 -3.3409605 -3.3351623 :EIG00006: -3.3342903 -1.9699908 -1.9697487 -1.9691653 -1.9691653 :EIG00011: -1.9691085 -1.9691085 -1.9690046 -1.9689847 -1.9681255 :EIG00016: -1.9680801 -1.7318396 -1.7151673 -0.7947382 -0.6966737 :EIG00021: -0.5456570 -0.5456570 -0.5191178 -0.5105933 -0.5105933 :EIG00026: -0.4260477 -0.2543049 -0.1731291 0.2466956 0.2830438 :EIG00031: 0.2856542 0.3035127 0.3035127 0.3386812 0.3386812 :EIG00036: 0.3439196 0.3945917 0.4135161 0.4135161 0.4140293 :EIG00041: 0.4140293 0.4920490 0.5300732 0.5306335 0.5574804 :EIG00046: 0.5574804 0.5724646 0.6798062 0.7547792 0.7547792 :EIG00051: 0.7580629 0.7830808 0.8341126 0.8355032 0.8365024 :EIG00056: 0.8476248 0.8476248 0.8566723 0.8566723 0.8584494 :EIG00061: 0.8619376 0.8664223 0.8664223 0.8737662 0.8822751 :EIG00066: 0.8822751 0.8997038 0.9359881 0.9628378 0.9929206 :EIG00071: 1.0101812 1.0599980 1.0796985 1.0869594 1.0869594 :EIG00076: 1.1075377 1.1075377 1.1827721 1.2506451 1.2506451 :EIG00081: 1.2673692 1.3575411 1.4377998 1.4616394 1.4616394 :EIG00086: 1.5270758 1.5308380 1.5705655 1.5767811 1.5767811 :EIG00091: 1.6784275 1.6784275 1.6931158 1.7609111 1.8689664 :EIG00096: 1.9086483 1.9086483 1.9480271 1.9673734 1.9673734 :EIG00101: 1.9685273 1.9909279 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401023 0.443206 2.00000000 :BAN00041: 41 0.413534 0.460367 2.00000000 :BAN00042: 42 0.442452 0.496488 2.00000000 :BAN00043: 43 0.452413 0.530076 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173273 :BAN00045: 45 0.496457 0.558974 1.93235576 :BAN00046: 46 0.498415 0.558974 1.90560626 :BAN00047: 47 0.516192 0.658508 0.09587805 :BAN00048: 48 0.519753 0.681884 0.08442720 :BAN00049: 49 0.595490 0.754779 0.00000000 :BAN00050: 50 0.595947 0.754779 0.00000000 :BAN00051: 51 0.744229 0.834974 0.00000000 :BAN00052: 52 0.783081 0.836182 0.00000000 :BAN00053: 53 0.821862 0.841578 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.917896 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824229 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921815 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209013 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499056 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373749 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842784186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241863585 Ry :2S 001: 2S -59.165306547 Ry :2PP001: 2P* -50.867614138 Ry :2P 001: 2P -49.950182984 Ry :3S 001: 3S -5.833912893 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.976 0.000 0.000 -584.976 :1S 002: 1S -860.074154698 Ry :2S 002: 2S -108.206367957 Ry :2PP002: 2P* -96.562948998 Ry :2P 002: 2P -93.875661200 Ry :3S 002: 3S -12.963182825 Ry :3PP002: 3P* -9.052139390 Ry :3P 002: 3P -8.683087529 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545780923 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.129 0.000 0.000 -763.129 :1S 004: 1S -2844.676121582 Ry :2S 004: 2S -451.660289732 Ry :2PP004: 2P* -425.874598078 Ry :2P 004: 2P -395.509245167 Ry :3S 004: 3S -95.665085866 Ry :3PP004: 3P* -84.799129244 Ry :3P 004: 3P -78.880640491 Ry :3DD004: 3D* -59.858811188 Ry :3D 004: 3D -58.592651434 Ry :4S 004: 4S -18.370942875 Ry :4PP004: 4P* -14.374132657 Ry :4P 004: 4P -13.116368996 Ry :4DD004: 4D* -6.567948803 Ry :4D 004: 4D -6.349833352 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840946 0.000000 14883.134247 14888.975193 :RTO002: 2 39.263220 0.000000 34991.573829 35030.837048 :RTO003: 3 15.200788 0.000000 304.050004 319.250792 :RTO004: 4 321.196321 0.000000 350518.815690 350840.012011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470519 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213746 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0006509 for atom 1 spin 1) 0.0002302 :BIG check (qbig,qrms,qtot) 0.217D-03 0.243D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10910 DISTAN 0.432D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.212D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.165D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.277D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 1.0043 Expected 0.0104 Next 0.0097 All 1.0018 :INFO : Bounds 0.789D-01 0.200D+00 0.103D+02 0.789D-01 :DIRM : MEMORY 8/8 RESCALE 3.066 RED 1.004 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.789D-01 0.969D-02 :DIRP : |BROYD|= 0.423D-04 |PRATT|= 0.114D-03 ANGLE= 137.3 DEGREES :DIRB : |BROYD|= 0.122D-03 |PRATT|= 0.529D-03 ANGLE= 148.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232269 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447440 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.065 0.000 0.000 155.065 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.065 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.065000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE896:896. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.84614 *10**21 V / m**2 V20 TOT/SRF= 0.73278 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42307 0.00000 0.00000 -0.42307 0.00000 0.00000 0.00000 -0.42307 0.00000 0.00000 -0.42307 0.00000 0.00000 0.00000 0.84614 0.00000 0.00000 0.84614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95723 *10**21 V / m**2 V20 TOT/SRF= -1.69501 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97862 0.00000 0.00000 0.97862 0.00000 0.00000 0.00000 0.97862 0.00000 0.00000 0.97862 0.00000 0.00000 0.00000 -1.95723 0.00000 0.00000 -1.95723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07830 *10**21 V / m**2 V20 TOT/SRF= 0.93384 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53915 0.00000 0.00000 -0.53915 0.00000 0.00000 0.00000 -0.53915 0.00000 0.00000 -0.53915 0.00000 0.00000 0.00000 1.07830 0.00000 0.00000 1.07830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89461E-01 :EFG004: EFG = 3.37000 *10**21 V / m**2 V20 TOT/SRF= 2.91851 0.01168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68500 0.00000 0.00000 -1.68500 0.00000 0.00000 0.00000 -1.68500 0.00000 0.00000 -1.68500 0.00000 0.00000 0.00000 3.37000 0.00000 0.00000 3.37000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.058 0.000 0.000 740.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.563 0.000 0.000 884.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583558E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653641E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653641E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216279E-02 :DEN : DENSITY INTEGRALS = -19163.378283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450666 -3.3450666 -3.3409622 -3.3409622 -3.3351626 :EIG00006: -3.3342906 -1.9699925 -1.9697504 -1.9691669 -1.9691669 :EIG00011: -1.9691100 -1.9691100 -1.9690063 -1.9689865 -1.9681270 :EIG00016: -1.9680816 -1.7318405 -1.7151682 -0.7947390 -0.6966747 :EIG00021: -0.5456579 -0.5456579 -0.5191184 -0.5105942 -0.5105942 :EIG00026: -0.4260483 -0.2543046 -0.1731293 0.2466950 0.2830440 :EIG00031: 0.2856533 0.3035119 0.3035119 0.3386814 0.3386814 :EIG00036: 0.3439195 0.3945912 0.4135152 0.4135152 0.4140295 :EIG00041: 0.4140295 0.4920493 0.5300722 0.5306335 0.5574805 :EIG00046: 0.5574805 0.5724632 0.6798060 0.7547786 0.7547786 :EIG00051: 0.7580623 0.7830802 0.8341114 0.8355030 0.8365026 :EIG00056: 0.8476235 0.8476235 0.8566712 0.8566712 0.8584482 :EIG00061: 0.8619369 0.8664212 0.8664212 0.8737651 0.8822738 :EIG00066: 0.8822738 0.8997030 0.9359873 0.9628372 0.9929203 :EIG00071: 1.0101804 1.0599984 1.0796982 1.0869595 1.0869595 :EIG00076: 1.1075376 1.1075376 1.1827720 1.2506448 1.2506448 :EIG00081: 1.2673692 1.3575412 1.4377997 1.4616394 1.4616394 :EIG00086: 1.5270760 1.5308379 1.5705663 1.5767817 1.5767817 :EIG00091: 1.6784270 1.6784270 1.6931170 1.7609112 1.8689670 :EIG00096: 1.9086489 1.9086489 1.9480268 1.9673733 1.9673733 :EIG00101: 1.9685273 1.9909275 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421624 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401022 0.443207 2.00000000 :BAN00041: 41 0.413533 0.460367 2.00000000 :BAN00042: 42 0.442452 0.496489 2.00000000 :BAN00043: 43 0.452413 0.530075 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173239 :BAN00045: 45 0.496456 0.558974 1.93235530 :BAN00046: 46 0.498414 0.558974 1.90560550 :BAN00047: 47 0.516191 0.658507 0.09587881 :BAN00048: 48 0.519752 0.681884 0.08442800 :BAN00049: 49 0.595489 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744228 0.834973 0.00000000 :BAN00052: 52 0.783080 0.836180 0.00000000 :BAN00053: 53 0.821861 0.841577 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.918325 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921789 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209017 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499057 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373680 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842857860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241866498 Ry :2S 001: 2S -59.165310484 Ry :2PP001: 2P* -50.867617999 Ry :2P 001: 2P -49.950186850 Ry :3S 001: 3S -5.833914381 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.996 0.000 0.000 -584.996 :1S 002: 1S -860.074156145 Ry :2S 002: 2S -108.206369204 Ry :2PP002: 2P* -96.562950257 Ry :2P 002: 2P -93.875662458 Ry :3S 002: 3S -12.963184465 Ry :3PP002: 3P* -9.052141032 Ry :3P 002: 3P -8.683089179 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545782660 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.153 0.000 0.000 -763.153 :1S 004: 1S -2844.676123551 Ry :2S 004: 2S -451.660291669 Ry :2PP004: 2P* -425.874600022 Ry :2P 004: 2P -395.509247108 Ry :3S 004: 3S -95.665087690 Ry :3PP004: 3P* -84.799131075 Ry :3P 004: 3P -78.880642313 Ry :3DD004: 3D* -59.858813030 Ry :3D 004: 3D -58.592653273 Ry :4S 004: 4S -18.370944402 Ry :4PP004: 4P* -14.374134166 Ry :4P 004: 4P -13.116370483 Ry :4DD004: 4D* -6.567950241 Ry :4D 004: 4D -6.349834782 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840928 0.000000 14883.134339 14888.975267 :RTO002: 2 39.263257 0.000000 34991.573854 35030.837111 :RTO003: 3 15.200791 0.000000 304.050005 319.250796 :RTO004: 4 321.196350 0.000000 350518.815827 350840.012178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213757 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232269 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006708 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000176 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0006708 for atom 1 spin 1) 0.0002379 :BIG check (qbig,qrms,qtot) 0.224D-03 0.250D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10915 DISTAN 0.443D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.219D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.168D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.272D+01 :INFO : Block 5 0.193D+01 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 1.0292 Expected 0.0097 Next 0.0102 All 1.0309 :INFO : Bounds 0.765D-01 0.200D+00 0.976D+01 0.765D-01 :DIRM : MEMORY 8/8 RESCALE 3.130 RED 1.029 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.765D-01 0.102D-01 :DIRP : |BROYD|= 0.520D-04 |PRATT|= 0.116D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.530D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.062 0.000 0.000 155.062 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.410 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.062 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.410000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE897:897. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.84594 *10**21 V / m**2 V20 TOT/SRF= 0.73261 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42297 0.00000 0.00000 -0.42297 0.00000 0.00000 0.00000 -0.42297 0.00000 0.00000 -0.42297 0.00000 0.00000 0.00000 0.84594 0.00000 0.00000 0.84594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95660 *10**21 V / m**2 V20 TOT/SRF= -1.69446 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97830 0.00000 0.00000 0.97830 0.00000 0.00000 0.00000 0.97830 0.00000 0.00000 0.97830 0.00000 0.00000 0.00000 -1.95660 0.00000 0.00000 -1.95660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07833 *10**21 V / m**2 V20 TOT/SRF= 0.93386 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 -0.53917 0.00000 0.00000 -0.53917 0.00000 0.00000 0.00000 1.07833 0.00000 0.00000 1.07833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89463E-01 :EFG004: EFG = 3.37071 *10**21 V / m**2 V20 TOT/SRF= 2.91912 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68535 0.00000 0.00000 -1.68535 0.00000 0.00000 0.00000 -1.68535 0.00000 0.00000 -1.68535 0.00000 0.00000 0.00000 3.37071 0.00000 0.00000 3.37071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.074 0.000 0.000 740.074 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.537 0.000 0.000 884.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583527E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653632E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216274E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216274E-02 :DEN : DENSITY INTEGRALS = -19163.378922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04891 -0.28834 -0.76057 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450647 -3.3450647 -3.3409603 -3.3409603 -3.3351623 :EIG00006: -3.3342903 -1.9699903 -1.9697481 -1.9691648 -1.9691648 :EIG00011: -1.9691080 -1.9691080 -1.9690041 -1.9689842 -1.9681250 :EIG00016: -1.9680796 -1.7318383 -1.7151659 -0.7947371 -0.6966725 :EIG00021: -0.5456556 -0.5456556 -0.5191168 -0.5105920 -0.5105920 :EIG00026: -0.4260468 -0.2543053 -0.1731292 0.2466964 0.2830437 :EIG00031: 0.2856555 0.3035138 0.3035138 0.3386810 0.3386810 :EIG00036: 0.3439195 0.3945913 0.4135170 0.4135170 0.4140289 :EIG00041: 0.4140289 0.4920487 0.5300731 0.5306335 0.5574800 :EIG00046: 0.5574800 0.5724646 0.6798066 0.7547794 0.7547794 :EIG00051: 0.7580637 0.7830818 0.8341141 0.8355030 0.8365025 :EIG00056: 0.8476263 0.8476263 0.8566736 0.8566736 0.8584508 :EIG00061: 0.8619386 0.8664236 0.8664236 0.8737676 0.8822766 :EIG00066: 0.8822766 0.8997051 0.9359891 0.9628389 0.9929213 :EIG00071: 1.0101825 1.0599981 1.0796992 1.0869597 1.0869597 :EIG00076: 1.1075383 1.1075383 1.1827728 1.2506456 1.2506456 :EIG00081: 1.2673698 1.3575413 1.4378000 1.4616398 1.4616398 :EIG00086: 1.5270756 1.5308387 1.5705652 1.5767810 1.5767810 :EIG00091: 1.6784283 1.6784283 1.6931150 1.7609115 1.8689663 :EIG00096: 1.9086483 1.9086483 1.9480278 1.9673739 1.9673739 :EIG00101: 1.9685277 1.9909286 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378866 0.441373 2.00000000 :BAN00040: 40 0.401024 0.443206 2.00000000 :BAN00041: 41 0.413535 0.460367 2.00000000 :BAN00042: 42 0.442452 0.496488 2.00000000 :BAN00043: 43 0.452413 0.530076 2.00000000 :BAN00044: 44 0.460546 0.547946 1.98173252 :BAN00045: 45 0.496456 0.558974 1.93235642 :BAN00046: 46 0.498415 0.558974 1.90560623 :BAN00047: 47 0.516192 0.658508 0.09587788 :BAN00048: 48 0.519753 0.681884 0.08442695 :BAN00049: 49 0.595490 0.754779 0.00000000 :BAN00050: 50 0.595946 0.754779 0.00000000 :BAN00051: 51 0.744229 0.834976 0.00000000 :BAN00052: 52 0.783082 0.836183 0.00000000 :BAN00053: 53 0.821863 0.841580 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3100 1.2886 1.1597 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3959 6.1283 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.917797 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824228 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921799 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209015 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499055 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373790 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.842741874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241862016 Ry :2S 001: 2S -59.165304738 Ry :2PP001: 2P* -50.867612323 Ry :2P 001: 2P -49.950181171 Ry :3S 001: 3S -5.833912630 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.991 0.000 0.000 -584.991 :1S 002: 1S -860.074154119 Ry :2S 002: 2S -108.206367462 Ry :2PP002: 2P* -96.562948495 Ry :2P 002: 2P -93.875660699 Ry :3S 002: 3S -12.963182274 Ry :3PP002: 3P* -9.052138841 Ry :3P 002: 3P -8.683086980 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545779952 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.126 0.000 0.000 -763.126 :1S 004: 1S -2844.676119411 Ry :2S 004: 2S -451.660287636 Ry :2PP004: 2P* -425.874595963 Ry :2P 004: 2P -395.509243058 Ry :3S 004: 3S -95.665083965 Ry :3PP004: 3P* -84.799127333 Ry :3P 004: 3P -78.880638591 Ry :3DD004: 3D* -59.858809258 Ry :3D 004: 3D -58.592649508 Ry :4S 004: 4S -18.370941260 Ry :4PP004: 4P* -14.374131052 Ry :4P 004: 4P -13.116367407 Ry :4DD004: 4D* -6.567947241 Ry :4D 004: 4D -6.349831795 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840958 0.000000 14883.134151 14888.975110 :RTO002: 2 39.263214 0.000000 34991.573773 35030.836987 :RTO003: 3 15.200789 0.000000 304.050004 319.250793 :RTO004: 4 321.196301 0.000000 350518.815789 350840.012090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148161 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213744 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0006420 for atom 1 spin 1) 0.0002271 :BIG check (qbig,qrms,qtot) 0.214D-03 0.239D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10912 DISTAN 0.426D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.331D+01 :INFO : Block 5 0.233D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9585 Expected 0.0102 Next 0.1254 All 0.9568 :INFO : Bounds 0.800D-01 0.200D+00 0.797D+00 0.800D-01 :DIRM : MEMORY 8/8 RESCALE 3.734 RED 0.959 PRED 0.010 NEXT 0.125 :INFO : DMIXM and Projections 0.800D-01 0.125D+00 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.138D-03 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.402D-02 |PRATT|= 0.535D-03 ANGLE= 25.8 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447440 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.083 0.000 0.000 155.083 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.411 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.083 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.083000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.411000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE898:898. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84420 *10**21 V / m**2 V20 TOT/SRF= 0.73110 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42210 0.00000 0.00000 -0.42210 0.00000 0.00000 0.00000 -0.42210 0.00000 0.00000 -0.42210 0.00000 0.00000 0.00000 0.84420 0.00000 0.00000 0.84420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94599 *10**21 V / m**2 V20 TOT/SRF= -1.68528 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97300 0.00000 0.00000 0.97300 0.00000 0.00000 0.00000 0.97300 0.00000 0.00000 0.97300 0.00000 0.00000 0.00000 -1.94599 0.00000 0.00000 -1.94599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07903 *10**21 V / m**2 V20 TOT/SRF= 0.93447 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 1.07903 0.00000 0.00000 1.07903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89509E-01 :EFG004: EFG = 3.38548 *10**21 V / m**2 V20 TOT/SRF= 2.93191 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69274 0.00000 0.00000 -1.69274 0.00000 0.00000 0.00000 -1.69274 0.00000 0.00000 -1.69274 0.00000 0.00000 0.00000 3.38548 0.00000 0.00000 3.38548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.468 0.000 0.000 740.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.941 0.000 0.000 883.941 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582728E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653506E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.393499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28840 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450226 -3.3450226 -3.3409177 -3.3409177 -3.3351586 :EIG00006: -3.3342865 -1.9699427 -1.9697006 -1.9691207 -1.9691207 :EIG00011: -1.9690638 -1.9690638 -1.9689559 -1.9689360 -1.9680823 :EIG00016: -1.9680369 -1.7317833 -1.7151110 -0.7946894 -0.6966216 :EIG00021: -0.5455995 -0.5455995 -0.5190767 -0.5105355 -0.5105355 :EIG00026: -0.4260084 -0.2543235 -0.1731294 0.2467294 0.2830340 :EIG00031: 0.2857073 0.3035598 0.3035598 0.3386709 0.3386709 :EIG00036: 0.3439214 0.3945916 0.4135603 0.4135603 0.4140121 :EIG00041: 0.4140121 0.4920338 0.5300924 0.5306327 0.5574674 :EIG00046: 0.5574674 0.5724956 0.6798218 0.7547964 0.7547964 :EIG00051: 0.7580954 0.7831203 0.8341785 0.8355046 0.8365019 :EIG00056: 0.8476931 0.8476931 0.8567309 0.8567309 0.8585139 :EIG00061: 0.8619816 0.8664830 0.8664830 0.8738274 0.8823449 :EIG00066: 0.8823449 0.8997570 0.9360321 0.9628804 0.9929477 :EIG00071: 1.0102363 1.0599934 1.0797236 1.0869668 1.0869668 :EIG00076: 1.1075584 1.1075584 1.1827959 1.2506639 1.2506639 :EIG00081: 1.2673852 1.3575423 1.4378049 1.4616526 1.4616526 :EIG00086: 1.5270646 1.5308623 1.5705401 1.5767668 1.5767668 :EIG00091: 1.6784600 1.6784600 1.6930696 1.7609194 1.8689537 :EIG00096: 1.9086367 1.9086367 1.9480508 1.9673887 1.9673887 :EIG00101: 1.9685397 1.9909570 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370309 0.421620 2.00000000 :BAN00039: 39 0.378850 0.441366 2.00000000 :BAN00040: 40 0.401068 0.443182 2.00000000 :BAN00041: 41 0.413579 0.460367 2.00000000 :BAN00042: 42 0.442433 0.496474 2.00000000 :BAN00043: 43 0.452430 0.530095 2.00000000 :BAN00044: 44 0.460555 0.547949 1.98173489 :BAN00045: 45 0.496462 0.558961 1.93238467 :BAN00046: 46 0.498418 0.558961 1.90562397 :BAN00047: 47 0.516199 0.658521 0.09585543 :BAN00048: 48 0.519754 0.681900 0.08440105 :BAN00049: 49 0.595506 0.754796 0.00000000 :BAN00050: 50 0.595962 0.754796 0.00000000 :BAN00051: 51 0.744249 0.835034 0.00000000 :BAN00052: 52 0.783120 0.836248 0.00000000 :BAN00053: 53 0.821914 0.841643 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4216 6.2001 0.0260 2.1174 4.3041 0.0000 1.3101 1.2885 1.1595 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3959 6.1282 0.4817 0.0199 0.4225 :VZZ001: EFG INSIDE SPHERE 1 = 0.905279 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4685 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.921944 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208981 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499001 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3279 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.376349 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.840116699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7377033253 = 26.2105422551 sum_i Sigma_oo(i)*n(i)/2= 82.1120969606 *n/2= 82.1345715823 :EORB -0.646327769226 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241738008 Ry :2S 001: 2S -59.165163805 Ry :2PP001: 2P* -50.867471427 Ry :2P 001: 2P -49.950040314 Ry :3S 001: 3S -5.833874437 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.924 0.000 0.000 -584.924 :1S 002: 1S -860.074105051 Ry :2S 002: 2S -108.206325609 Ry :2PP002: 2P* -96.562905996 Ry :2P 002: 2P -93.875618286 Ry :3S 002: 3S -12.963135022 Ry :3PP002: 3P* -9.052091652 Ry :3P 002: 3P -8.683039702 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545724473 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.558 0.000 0.000 -762.558 :1S 004: 1S -2844.676033487 Ry :2S 004: 2S -451.660202623 Ry :2PP004: 2P* -425.874510697 Ry :2P 004: 2P -395.509157881 Ry :3S 004: 3S -95.665002476 Ry :3PP004: 3P* -84.799045651 Ry :3P 004: 3P -78.880557164 Ry :3DD004: 3D* -59.858727207 Ry :3D 004: 3D -58.592567533 Ry :4S 004: 4S -18.370868787 Ry :4PP004: 4P* -14.374059080 Ry :4P 004: 4P -13.116296092 Ry :4DD004: 4D* -6.567877290 Ry :4D 004: 4D -6.349762067 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841666 0.000000 14883.130220 14888.971886 :RTO002: 2 39.262375 0.000000 34991.572209 35030.834585 :RTO003: 3 15.200775 0.000000 304.049989 319.250764 :RTO004: 4 321.195193 0.000000 350518.816313 350840.011506 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470557 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213542 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964901 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000273 :DIS : CHARGE DISTANCE ( 0.0000420 for atom 1 spin 1) 0.0000244 :BIG check (qbig,qrms,qtot) 0.140D-04 0.192D-04 0.244D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10863 DISTAN 0.105D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.221D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.172D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.1893 Expected 0.1254 Next 0.9717 All 0.1184 :INFO : Bounds 0.160D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.486 RED 0.189 PRED 0.125 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.531D-04 |PRATT|= 0.410D-04 ANGLE= 39.4 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.812D-04 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234021 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447443 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.544 0.000 0.000 155.544 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.383 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.544 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.383000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE899:899. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.84454 *10**21 V / m**2 V20 TOT/SRF= 0.73139 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42227 0.00000 0.00000 -0.42227 0.00000 0.00000 0.00000 -0.42227 0.00000 0.00000 -0.42227 0.00000 0.00000 0.00000 0.84454 0.00000 0.00000 0.84454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94717 *10**21 V / m**2 V20 TOT/SRF= -1.68630 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97358 0.00000 0.00000 0.97358 0.00000 0.00000 0.00000 0.97358 0.00000 0.00000 0.97358 0.00000 0.00000 0.00000 -1.94717 0.00000 0.00000 -1.94717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07904 *10**21 V / m**2 V20 TOT/SRF= 0.93447 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53952 0.00000 0.00000 -0.53952 0.00000 0.00000 0.00000 -0.53952 0.00000 0.00000 -0.53952 0.00000 0.00000 0.00000 1.07904 0.00000 0.00000 1.07904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89509E-01 :EFG004: EFG = 3.38559 *10**21 V / m**2 V20 TOT/SRF= 2.93201 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69280 0.00000 0.00000 -1.69280 0.00000 0.00000 0.00000 -1.69280 0.00000 0.00000 -1.69280 0.00000 0.00000 0.00000 3.38559 0.00000 0.00000 3.38559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.516 0.000 0.000 740.516 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.029 0.000 0.000 884.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653536E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653536E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.392768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28840 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450286 -3.3450286 -3.3409236 -3.3409236 -3.3351644 :EIG00006: -3.3342922 -1.9699410 -1.9696988 -1.9691185 -1.9691185 :EIG00011: -1.9690617 -1.9690617 -1.9689542 -1.9689343 -1.9680801 :EIG00016: -1.9680346 -1.7317845 -1.7151123 -0.7946890 -0.6966208 :EIG00021: -0.5456002 -0.5456002 -0.5190775 -0.5105363 -0.5105363 :EIG00026: -0.4260088 -0.2543237 -0.1731292 0.2467296 0.2830334 :EIG00031: 0.2857080 0.3035604 0.3035604 0.3386687 0.3386687 :EIG00036: 0.3439199 0.3945873 0.4135604 0.4135604 0.4140104 :EIG00041: 0.4140104 0.4920300 0.5300873 0.5306299 0.5574641 :EIG00046: 0.5574641 0.5724902 0.6798219 0.7547946 0.7547946 :EIG00051: 0.7580941 0.7831190 0.8341762 0.8355025 0.8365018 :EIG00056: 0.8476905 0.8476905 0.8567285 0.8567285 0.8585114 :EIG00061: 0.8619795 0.8664802 0.8664802 0.8738249 0.8823420 :EIG00066: 0.8823420 0.8997569 0.9360295 0.9628801 0.9929463 :EIG00071: 1.0102361 1.0599924 1.0797239 1.0869666 1.0869666 :EIG00076: 1.1075580 1.1075580 1.1827964 1.2506637 1.2506637 :EIG00081: 1.2673849 1.3575418 1.4378051 1.4616526 1.4616526 :EIG00086: 1.5270635 1.5308633 1.5705402 1.5767662 1.5767662 :EIG00091: 1.6784604 1.6784604 1.6930692 1.7609188 1.8689541 :EIG00096: 1.9086366 1.9086366 1.9480504 1.9673890 1.9673890 :EIG00101: 1.9685397 1.9909561 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370308 0.421620 2.00000000 :BAN00039: 39 0.378848 0.441362 2.00000000 :BAN00040: 40 0.401068 0.443179 2.00000000 :BAN00041: 41 0.413579 0.460363 2.00000000 :BAN00042: 42 0.442429 0.496470 2.00000000 :BAN00043: 43 0.452429 0.530090 2.00000000 :BAN00044: 44 0.460554 0.547947 1.98173400 :BAN00045: 45 0.496458 0.558958 1.93238787 :BAN00046: 46 0.498413 0.558958 1.90562360 :BAN00047: 47 0.516195 0.658519 0.09585540 :BAN00048: 48 0.519750 0.681900 0.08439912 :BAN00049: 49 0.595501 0.754795 0.00000000 :BAN00050: 50 0.595957 0.754795 0.00000000 :BAN00051: 51 0.744248 0.835032 0.00000000 :BAN00052: 52 0.783119 0.836245 0.00000000 :BAN00053: 53 0.821912 0.841640 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3119 1.2884 1.1593 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.879162 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824191 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913860 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421369 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209046 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499004 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370902 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841206091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241746919 Ry :2S 001: 2S -59.165173076 Ry :2PP001: 2P* -50.867480722 Ry :2P 001: 2P -49.950049605 Ry :3S 001: 3S -5.833880565 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.957 0.000 0.000 -584.957 :1S 002: 1S -860.074100109 Ry :2S 002: 2S -108.206321324 Ry :2PP002: 2P* -96.562901574 Ry :2P 002: 2P -93.875613883 Ry :3S 002: 3S -12.963132884 Ry :3PP002: 3P* -9.052089539 Ry :3P 002: 3P -8.683037632 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545724666 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.641 0.000 0.000 -762.641 :1S 004: 1S -2844.676041727 Ry :2S 004: 2S -451.660210396 Ry :2PP004: 2P* -425.874518575 Ry :2P 004: 2P -395.509165722 Ry :3S 004: 3S -95.665009153 Ry :3PP004: 3P* -84.799052386 Ry :3P 004: 3P -78.880563830 Ry :3DD004: 3D* -59.858734045 Ry :3D 004: 3D -58.592574349 Ry :4S 004: 4S -18.370873399 Ry :4PP004: 4P* -14.374063592 Ry :4P 004: 4P -13.116300469 Ry :4DD004: 4D* -6.567881394 Ry :4D 004: 4D -6.349766125 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841980 0.000000 14883.130516 14888.972496 :RTO002: 2 39.261247 0.000000 34991.572337 35030.833584 :RTO003: 3 15.200777 0.000000 304.049992 319.250769 :RTO004: 4 321.195089 0.000000 350518.816525 350840.011614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157611 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213689 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234021 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0005813 for atom 1 spin 1) 0.0001669 :BIG check (qbig,qrms,qtot) 0.194D-03 0.206D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10868 DISTAN 0.306D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.261D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.278D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 8.6237 Expected 0.9717 Next 0.0942 All 10.2769 :INFO : Bounds 0.515D-01 0.200D+00 0.106D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 8.624 PRED 0.972 NEXT 0.094 :INFO : DMIXM and Projections 0.515D-01 0.942D-01 :DIRP : |BROYD|= 0.396D-04 |PRATT|= 0.611D-04 ANGLE= 59.0 DEGREES :DIRB : |BROYD|= 0.903D-04 |PRATT|= 0.420D-03 ANGLE= 65.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.559 0.000 0.000 155.559 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.388 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.559 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.388000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE900:900. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84436 *10**21 V / m**2 V20 TOT/SRF= 0.73124 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42218 0.00000 0.00000 -0.42218 0.00000 0.00000 0.00000 -0.42218 0.00000 0.00000 -0.42218 0.00000 0.00000 0.00000 0.84436 0.00000 0.00000 0.84436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94685 *10**21 V / m**2 V20 TOT/SRF= -1.68602 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97343 0.00000 0.00000 0.97343 0.00000 0.00000 0.00000 0.97343 0.00000 0.00000 0.97343 0.00000 0.00000 0.00000 -1.94685 0.00000 0.00000 -1.94685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07902 *10**21 V / m**2 V20 TOT/SRF= 0.93446 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 -0.53951 0.00000 0.00000 -0.53951 0.00000 0.00000 0.00000 1.07902 0.00000 0.00000 1.07902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89508E-01 :EFG004: EFG = 3.38518 *10**21 V / m**2 V20 TOT/SRF= 2.93165 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69259 0.00000 0.00000 -1.69259 0.00000 0.00000 0.00000 -1.69259 0.00000 0.00000 -1.69259 0.00000 0.00000 0.00000 3.38518 0.00000 0.00000 3.38518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.486 0.000 0.000 740.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.985 0.000 0.000 883.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582683E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582683E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653522E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216150E-02 :DEN : DENSITY INTEGRALS = -19163.392733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04898 -0.28840 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450279 -3.3450279 -3.3409230 -3.3409230 -3.3351627 :EIG00006: -3.3342906 -1.9699432 -1.9697011 -1.9691209 -1.9691209 :EIG00011: -1.9690640 -1.9690640 -1.9689564 -1.9689365 -1.9680825 :EIG00016: -1.9680370 -1.7317850 -1.7151127 -0.7946901 -0.6966221 :EIG00021: -0.5456010 -0.5456010 -0.5190779 -0.5105370 -0.5105370 :EIG00026: -0.4260093 -0.2543235 -0.1731296 0.2467287 0.2830335 :EIG00031: 0.2857067 0.3035593 0.3035593 0.3386694 0.3386694 :EIG00036: 0.3439201 0.3945883 0.4135594 0.4135594 0.4140111 :EIG00041: 0.4140111 0.4920314 0.5300882 0.5306306 0.5574652 :EIG00046: 0.5574652 0.5724908 0.6798214 0.7547945 0.7547945 :EIG00051: 0.7580939 0.7831189 0.8341761 0.8355028 0.8365018 :EIG00056: 0.8476905 0.8476905 0.8567286 0.8567286 0.8585114 :EIG00061: 0.8619797 0.8664805 0.8664805 0.8738250 0.8823421 :EIG00066: 0.8823421 0.8997559 0.9360299 0.9628794 0.9929465 :EIG00071: 1.0102352 1.0599928 1.0797232 1.0869664 1.0869664 :EIG00076: 1.1075578 1.1075578 1.1827955 1.2506633 1.2506633 :EIG00081: 1.2673847 1.3575419 1.4378046 1.4616522 1.4616522 :EIG00086: 1.5270638 1.5308622 1.5705405 1.5767666 1.5767666 :EIG00091: 1.6784594 1.6784594 1.6930700 1.7609188 1.8689540 :EIG00096: 1.9086367 1.9086367 1.9480501 1.9673884 1.9673884 :EIG00101: 1.9685394 1.9909558 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370308 0.421619 2.00000000 :BAN00039: 39 0.378849 0.441363 2.00000000 :BAN00040: 40 0.401067 0.443180 2.00000000 :BAN00041: 41 0.413578 0.460364 2.00000000 :BAN00042: 42 0.442430 0.496471 2.00000000 :BAN00043: 43 0.452429 0.530091 2.00000000 :BAN00044: 44 0.460554 0.547947 1.98173415 :BAN00045: 45 0.496459 0.558959 1.93238622 :BAN00046: 46 0.498414 0.558959 1.90562324 :BAN00047: 47 0.516196 0.658519 0.09585595 :BAN00048: 48 0.519751 0.681899 0.08440044 :BAN00049: 49 0.595502 0.754795 0.00000000 :BAN00050: 50 0.595958 0.754795 0.00000000 :BAN00051: 51 0.744247 0.835032 0.00000000 :BAN00052: 52 0.783119 0.836245 0.00000000 :BAN00053: 53 0.821912 0.841640 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3118 1.2884 1.1594 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.879523 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913944 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421370 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209051 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499004 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370805 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841251333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241746984 Ry :2S 001: 2S -59.165173388 Ry :2PP001: 2P* -50.867481023 Ry :2P 001: 2P -49.950049908 Ry :3S 001: 3S -5.833879714 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.943 0.000 0.000 -584.943 :1S 002: 1S -860.074103886 Ry :2S 002: 2S -108.206324629 Ry :2PP002: 2P* -96.562904958 Ry :2P 002: 2P -93.875617256 Ry :3S 002: 3S -12.963135331 Ry :3PP002: 3P* -9.052091972 Ry :3P 002: 3P -8.683040047 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545725601 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.601 0.000 0.000 -762.601 :1S 004: 1S -2844.676039550 Ry :2S 004: 2S -451.660208393 Ry :2PP004: 2P* -425.874516535 Ry :2P 004: 2P -395.509163695 Ry :3S 004: 3S -95.665007536 Ry :3PP004: 3P* -84.799050749 Ry :3P 004: 3P -78.880562217 Ry :3DD004: 3D* -59.858732372 Ry :3D 004: 3D -58.592572683 Ry :4S 004: 4S -18.370872538 Ry :4PP004: 4P* -14.374062769 Ry :4P 004: 4P -13.116299697 Ry :4DD004: 4D* -6.567880727 Ry :4D 004: 4D -6.349765475 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841961 0.000000 14883.130477 14888.972438 :RTO002: 2 39.261275 0.000000 34991.572314 35030.833588 :RTO003: 3 15.200777 0.000000 304.049991 319.250768 :RTO004: 4 321.195039 0.000000 350518.816349 350840.011388 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213705 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000551 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000230 :DIS : CHARGE DISTANCE ( 0.0005825 for atom 1 spin 1) 0.0001692 :BIG check (qbig,qrms,qtot) 0.194D-03 0.207D-03 0.169D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10865 DISTAN 0.300D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.279D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9909 Expected 0.0942 Next 0.0602 All 1.0007 :INFO : Bounds 0.514D-01 0.200D+00 0.166D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.643 RED 0.991 PRED 0.094 NEXT 0.060 :INFO : DMIXM and Projections 0.514D-01 0.602D-01 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.612D-04 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.276D-03 |PRATT|= 0.420D-03 ANGLE= 109.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456345 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.543 0.000 0.000 155.543 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.384 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.543 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.543000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.384000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE901:901. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.84526 *10**21 V / m**2 V20 TOT/SRF= 0.73202 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42263 0.00000 0.00000 -0.42263 0.00000 0.00000 0.00000 -0.42263 0.00000 0.00000 -0.42263 0.00000 0.00000 0.00000 0.84526 0.00000 0.00000 0.84526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94907 *10**21 V / m**2 V20 TOT/SRF= -1.68794 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97453 0.00000 0.00000 0.97453 0.00000 0.00000 0.00000 0.97453 0.00000 0.00000 0.97453 0.00000 0.00000 0.00000 -1.94907 0.00000 0.00000 -1.94907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07905 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07905 0.00000 0.00000 1.07905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.38633 *10**21 V / m**2 V20 TOT/SRF= 2.93265 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 -1.69316 0.00000 0.00000 -1.69316 0.00000 0.00000 0.00000 3.38633 0.00000 0.00000 3.38633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.578 0.000 0.000 740.578 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.251 0.000 0.000 884.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653594E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653594E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216141E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216141E-02 :DEN : DENSITY INTEGRALS = -19163.392138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28841 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63479 v5,v5c,v5x 0.33440 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450291 -3.3450291 -3.3409242 -3.3409242 -3.3351664 :EIG00006: -3.3342942 -1.9699354 -1.9696932 -1.9691123 -1.9691123 :EIG00011: -1.9690554 -1.9690554 -1.9689486 -1.9689287 -1.9680737 :EIG00016: -1.9680282 -1.7317871 -1.7151149 -0.7946890 -0.6966203 :EIG00021: -0.5456017 -0.5456017 -0.5190794 -0.5105379 -0.5105379 :EIG00026: -0.4260101 -0.2543224 -0.1731271 0.2467306 0.2830348 :EIG00031: 0.2857086 0.3035606 0.3035606 0.3386687 0.3386687 :EIG00036: 0.3439204 0.3945870 0.4135605 0.4135605 0.4140109 :EIG00041: 0.4140109 0.4920289 0.5300868 0.5306298 0.5574635 :EIG00046: 0.5574635 0.5724898 0.6798234 0.7547954 0.7547954 :EIG00051: 0.7580929 0.7831168 0.8341715 0.8355029 0.8365023 :EIG00056: 0.8476856 0.8476856 0.8567238 0.8567238 0.8585068 :EIG00061: 0.8619759 0.8664749 0.8664749 0.8738203 0.8823366 :EIG00066: 0.8823366 0.8997568 0.9360253 0.9628793 0.9929438 :EIG00071: 1.0102355 1.0599920 1.0797248 1.0869667 1.0869667 :EIG00076: 1.1075572 1.1075572 1.1827981 1.2506641 1.2506641 :EIG00081: 1.2673847 1.3575418 1.4378067 1.4616535 1.4616535 :EIG00086: 1.5270641 1.5308656 1.5705410 1.5767662 1.5767662 :EIG00091: 1.6784617 1.6784617 1.6930700 1.7609187 1.8689553 :EIG00096: 1.9086371 1.9086371 1.9480498 1.9673906 1.9673906 :EIG00101: 1.9685399 1.9909556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370308 0.421621 2.00000000 :BAN00039: 39 0.378849 0.441362 2.00000000 :BAN00040: 40 0.401068 0.443178 2.00000000 :BAN00041: 41 0.413579 0.460362 2.00000000 :BAN00042: 42 0.442428 0.496468 2.00000000 :BAN00043: 43 0.452430 0.530089 2.00000000 :BAN00044: 44 0.460556 0.547947 1.98173372 :BAN00045: 45 0.496457 0.558957 1.93239002 :BAN00046: 46 0.498413 0.558957 1.90562379 :BAN00047: 47 0.516195 0.658519 0.09585507 :BAN00048: 48 0.519750 0.681901 0.08439739 :BAN00049: 49 0.595500 0.754795 0.00000000 :BAN00050: 50 0.595957 0.754795 0.00000000 :BAN00051: 51 0.744248 0.835028 0.00000000 :BAN00052: 52 0.783117 0.836240 0.00000000 :BAN00053: 53 0.821908 0.841636 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3119 1.2884 1.1593 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.878684 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913665 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209019 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499010 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371087 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841115209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241748113 Ry :2S 001: 2S -59.165174576 Ry :2PP001: 2P* -50.867482211 Ry :2P 001: 2P -49.950051094 Ry :3S 001: 3S -5.833881640 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.998 0.000 0.000 -584.998 :1S 002: 1S -860.074089316 Ry :2S 002: 2S -108.206311763 Ry :2PP002: 2P* -96.562891775 Ry :2P 002: 2P -93.875604117 Ry :3S 002: 3S -12.963126604 Ry :3PP002: 3P* -9.052083300 Ry :3P 002: 3P -8.683031460 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545726111 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.846 0.000 0.000 -762.846 :1S 004: 1S -2844.676055811 Ry :2S 004: 2S -451.660223810 Ry :2PP004: 2P* -425.874532135 Ry :2P 004: 2P -395.509179229 Ry :3S 004: 3S -95.665020979 Ry :3PP004: 3P* -84.799064297 Ry :3P 004: 3P -78.880575635 Ry :3DD004: 3D* -59.858746106 Ry :3D 004: 3D -58.592586377 Ry :4S 004: 4S -18.370881899 Ry :4PP004: 4P* -14.374071922 Ry :4P 004: 4P -13.116308572 Ry :4DD004: 4D* -6.567889024 Ry :4D 004: 4D -6.349773678 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841997 0.000000 14883.130885 14888.972882 :RTO002: 2 39.261195 0.000000 34991.572541 35030.833736 :RTO003: 3 15.200780 0.000000 304.049996 319.250776 :RTO004: 4 321.195363 0.000000 350518.817145 350840.012508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213671 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0005693 for atom 1 spin 1) 0.0001588 :BIG check (qbig,qrms,qtot) 0.190D-03 0.202D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10881 DISTAN 0.321D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.259D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.281D+01 :INFO : Block 5 0.175D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 1.0307 Expected 0.0602 Next 0.0473 All 0.9931 :INFO : Bounds 0.518D-01 0.200D+00 0.212D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.722 RED 1.031 PRED 0.060 NEXT 0.047 :INFO : DMIXM and Projections 0.518D-01 0.473D-01 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.673D-04 ANGLE= 114.5 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.420D-03 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233989 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.580 0.000 0.000 155.580 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.405 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.580 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.580000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.405000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE902:902. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84597 *10**21 V / m**2 V20 TOT/SRF= 0.73263 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42299 0.00000 0.00000 -0.42299 0.00000 0.00000 0.00000 -0.42299 0.00000 0.00000 -0.42299 0.00000 0.00000 0.00000 0.84597 0.00000 0.00000 0.84597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95124 *10**21 V / m**2 V20 TOT/SRF= -1.68983 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97562 0.00000 0.00000 0.97562 0.00000 0.00000 0.00000 0.97562 0.00000 0.00000 0.97562 0.00000 0.00000 0.00000 -1.95124 0.00000 0.00000 -1.95124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07906 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07906 0.00000 0.00000 1.07906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89509E-01 :EFG004: EFG = 3.38697 *10**21 V / m**2 V20 TOT/SRF= 2.93320 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69349 0.00000 0.00000 -1.69349 0.00000 0.00000 0.00000 -1.69349 0.00000 0.00000 -1.69349 0.00000 0.00000 0.00000 3.38697 0.00000 0.00000 3.38697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.595 0.000 0.000 740.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.497 0.000 0.000 884.497 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653655E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216133E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216133E-02 :DEN : DENSITY INTEGRALS = -19163.391526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28841 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450248 -3.3450248 -3.3409199 -3.3409199 -3.3351628 :EIG00006: -3.3342907 -1.9699313 -1.9696891 -1.9691075 -1.9691075 :EIG00011: -1.9690506 -1.9690506 -1.9689445 -1.9689246 -1.9680686 :EIG00016: -1.9680232 -1.7317911 -1.7151190 -0.7946908 -0.6966220 :EIG00021: -0.5456048 -0.5456048 -0.5190825 -0.5105411 -0.5105411 :EIG00026: -0.4260127 -0.2543202 -0.1731245 0.2467309 0.2830378 :EIG00031: 0.2857073 0.3035591 0.3035591 0.3386712 0.3386712 :EIG00036: 0.3439224 0.3945910 0.4135593 0.4135593 0.4140137 :EIG00041: 0.4140137 0.4920321 0.5300910 0.5306328 0.5574666 :EIG00046: 0.5574666 0.5724941 0.6798248 0.7547978 0.7547978 :EIG00051: 0.7580918 0.7831137 0.8341653 0.8355057 0.8365031 :EIG00056: 0.8476792 0.8476792 0.8567179 0.8567179 0.8585008 :EIG00061: 0.8619715 0.8664685 0.8664685 0.8738144 0.8823299 :EIG00066: 0.8823299 0.8997552 0.9360205 0.9628775 0.9929408 :EIG00071: 1.0102334 1.0599924 1.0797249 1.0869670 1.0869670 :EIG00076: 1.1075560 1.1075560 1.1827992 1.2506642 1.2506642 :EIG00081: 1.2673843 1.3575421 1.4378085 1.4616543 1.4616543 :EIG00086: 1.5270664 1.5308673 1.5705428 1.5767675 1.5767675 :EIG00091: 1.6784622 1.6784622 1.6930728 1.7609188 1.8689571 :EIG00096: 1.9086383 1.9086383 1.9480488 1.9673920 1.9673920 :EIG00101: 1.9685399 1.9909549 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421619 2.00000000 :BAN00039: 39 0.378852 0.441365 2.00000000 :BAN00040: 40 0.401067 0.443181 2.00000000 :BAN00041: 41 0.413578 0.460366 2.00000000 :BAN00042: 42 0.442431 0.496472 2.00000000 :BAN00043: 43 0.452432 0.530093 2.00000000 :BAN00044: 44 0.460558 0.547950 1.98173402 :BAN00045: 45 0.496461 0.558960 1.93238872 :BAN00046: 46 0.498416 0.558960 1.90562364 :BAN00047: 47 0.516199 0.658522 0.09585550 :BAN00048: 48 0.519753 0.681903 0.08439812 :BAN00049: 49 0.595504 0.754798 0.00000000 :BAN00050: 50 0.595960 0.754798 0.00000000 :BAN00051: 51 0.744250 0.835022 0.00000000 :BAN00052: 52 0.783114 0.836234 0.00000000 :BAN00053: 53 0.821904 0.841630 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3119 1.2884 1.1593 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.878527 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913636 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421369 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208982 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499020 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371205 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840966057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241743373 Ry :2S 001: 2S -59.165170606 Ry :2PP001: 2P* -50.867478177 Ry :2P 001: 2P -49.950047065 Ry :3S 001: 3S -5.833877598 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.017 0.000 0.000 -585.017 :1S 002: 1S -860.074081002 Ry :2S 002: 2S -108.206304322 Ry :2PP002: 2P* -96.562884153 Ry :2P 002: 2P -93.875596519 Ry :3S 002: 3S -12.963121841 Ry :3PP002: 3P* -9.052078569 Ry :3P 002: 3P -8.683026783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545729863 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.071 0.000 0.000 -763.071 :1S 004: 1S -2844.676070350 Ry :2S 004: 2S -451.660237836 Ry :2PP004: 2P* -425.874546275 Ry :2P 004: 2P -395.509193328 Ry :3S 004: 3S -95.665033688 Ry :3PP004: 3P* -84.799077078 Ry :3P 004: 3P -78.880588325 Ry :3DD004: 3D* -59.858759015 Ry :3D 004: 3D -58.592599258 Ry :4S 004: 4S -18.370891575 Ry :4PP004: 4P* -14.374081436 Ry :4P 004: 4P -13.116317872 Ry :4DD004: 4D* -6.567897877 Ry :4D 004: 4D -6.349782458 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841990 0.000000 14883.131298 14888.973288 :RTO002: 2 39.261165 0.000000 34991.572813 35030.833978 :RTO003: 3 15.200786 0.000000 304.050000 319.250786 :RTO004: 4 321.195652 0.000000 350518.817695 350840.013346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157437 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213688 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965090 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233989 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0005809 for atom 1 spin 1) 0.0001612 :BIG check (qbig,qrms,qtot) 0.194D-03 0.206D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.337D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.524D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.282D+01 :INFO : Block 5 0.178D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 1.0343 Expected 0.0473 Next 0.0465 All 1.0202 :INFO : Bounds 0.508D-01 0.200D+00 0.215D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 1.034 PRED 0.047 NEXT 0.046 :INFO : DMIXM and Projections 0.508D-01 0.465D-01 :DIRP : |BROYD|= 0.158D-04 |PRATT|= 0.707D-04 ANGLE= 123.4 DEGREES :DIRB : |BROYD|= 0.233D-04 |PRATT|= 0.420D-03 ANGLE= 121.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233984 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.578 0.000 0.000 155.578 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.426 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.578 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.578000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.426000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE903:903. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84605 *10**21 V / m**2 V20 TOT/SRF= 0.73270 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42302 0.00000 0.00000 -0.42302 0.00000 0.00000 0.00000 -0.42302 0.00000 0.00000 -0.42302 0.00000 0.00000 0.00000 0.84605 0.00000 0.00000 0.84605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95145 *10**21 V / m**2 V20 TOT/SRF= -1.69001 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97573 0.00000 0.00000 0.97573 0.00000 0.00000 0.00000 0.97573 0.00000 0.00000 0.97573 0.00000 0.00000 0.00000 -1.95145 0.00000 0.00000 -1.95145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07905 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07905 0.00000 0.00000 1.07905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89509E-01 :EFG004: EFG = 3.38705 *10**21 V / m**2 V20 TOT/SRF= 2.93327 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69353 0.00000 0.00000 -1.69353 0.00000 0.00000 0.00000 -1.69353 0.00000 0.00000 -1.69353 0.00000 0.00000 0.00000 3.38705 0.00000 0.00000 3.38705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.594 0.000 0.000 740.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.508 0.000 0.000 884.508 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216131E-02 :DEN : DENSITY INTEGRALS = -19163.391541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28841 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450244 -3.3450244 -3.3409195 -3.3409195 -3.3351625 :EIG00006: -3.3342904 -1.9699314 -1.9696892 -1.9691076 -1.9691076 :EIG00011: -1.9690507 -1.9690507 -1.9689446 -1.9689247 -1.9680687 :EIG00016: -1.9680232 -1.7317911 -1.7151190 -0.7946907 -0.6966218 :EIG00021: -0.5456048 -0.5456048 -0.5190825 -0.5105411 -0.5105411 :EIG00026: -0.4260126 -0.2543202 -0.1731244 0.2467310 0.2830379 :EIG00031: 0.2857074 0.3035592 0.3035592 0.3386714 0.3386714 :EIG00036: 0.3439227 0.3945914 0.4135594 0.4135594 0.4140138 :EIG00041: 0.4140138 0.4920324 0.5300914 0.5306330 0.5574669 :EIG00046: 0.5574669 0.5724945 0.6798250 0.7547979 0.7547979 :EIG00051: 0.7580918 0.7831137 0.8341653 0.8355059 0.8365032 :EIG00056: 0.8476792 0.8476792 0.8567179 0.8567179 0.8585007 :EIG00061: 0.8619715 0.8664684 0.8664684 0.8738144 0.8823298 :EIG00066: 0.8823298 0.8997553 0.9360205 0.9628776 0.9929409 :EIG00071: 1.0102334 1.0599925 1.0797250 1.0869671 1.0869671 :EIG00076: 1.1075561 1.1075561 1.1827994 1.2506643 1.2506643 :EIG00081: 1.2673844 1.3575421 1.4378086 1.4616544 1.4616544 :EIG00086: 1.5270665 1.5308675 1.5705429 1.5767676 1.5767676 :EIG00091: 1.6784623 1.6784623 1.6930729 1.7609189 1.8689572 :EIG00096: 1.9086384 1.9086384 1.9480488 1.9673922 1.9673922 :EIG00101: 1.9685400 1.9909551 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421619 2.00000000 :BAN00039: 39 0.378852 0.441365 2.00000000 :BAN00040: 40 0.401067 0.443182 2.00000000 :BAN00041: 41 0.413578 0.460366 2.00000000 :BAN00042: 42 0.442432 0.496472 2.00000000 :BAN00043: 43 0.452433 0.530094 2.00000000 :BAN00044: 44 0.460558 0.547950 1.98173408 :BAN00045: 45 0.496461 0.558960 1.93238858 :BAN00046: 46 0.498417 0.558960 1.90562369 :BAN00047: 47 0.516199 0.658522 0.09585549 :BAN00048: 48 0.519753 0.681903 0.08439816 :BAN00049: 49 0.595504 0.754798 0.00000000 :BAN00050: 50 0.595961 0.754798 0.00000000 :BAN00051: 51 0.744250 0.835022 0.00000000 :BAN00052: 52 0.783114 0.836234 0.00000000 :BAN00053: 53 0.821904 0.841630 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3119 1.2884 1.1593 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.878494 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913641 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421369 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208980 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499020 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371214 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840954308 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241742838 Ry :2S 001: 2S -59.165170096 Ry :2PP001: 2P* -50.867477665 Ry :2P 001: 2P -49.950046552 Ry :3S 001: 3S -5.833877160 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.017 0.000 0.000 -585.017 :1S 002: 1S -860.074081120 Ry :2S 002: 2S -108.206304429 Ry :2PP002: 2P* -96.562884261 Ry :2P 002: 2P -93.875596627 Ry :3S 002: 3S -12.963121936 Ry :3PP002: 3P* -9.052078663 Ry :3P 002: 3P -8.683026877 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545729815 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.082 0.000 0.000 -763.082 :1S 004: 1S -2844.676070328 Ry :2S 004: 2S -451.660237855 Ry :2PP004: 2P* -425.874546285 Ry :2P 004: 2P -395.509193341 Ry :3S 004: 3S -95.665033763 Ry :3PP004: 3P* -84.799077150 Ry :3P 004: 3P -78.880588399 Ry :3DD004: 3D* -59.858759082 Ry :3D 004: 3D -58.592599327 Ry :4S 004: 4S -18.370891647 Ry :4PP004: 4P* -14.374081506 Ry :4P 004: 4P -13.116317939 Ry :4DD004: 4D* -6.567897937 Ry :4D 004: 4D -6.349782516 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841990 0.000000 14883.131333 14888.973323 :RTO002: 2 39.261168 0.000000 34991.572849 35030.834017 :RTO003: 3 15.200786 0.000000 304.050001 319.250786 :RTO004: 4 321.195659 0.000000 350518.817709 350840.013368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213689 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233984 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0005831 for atom 1 spin 1) 0.0001620 :BIG check (qbig,qrms,qtot) 0.194D-03 0.207D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.339D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.284D+01 :INFO : Block 5 0.181D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 1.0047 Expected 0.0465 Next 0.0466 All 1.0035 :INFO : Bounds 0.506D-01 0.200D+00 0.215D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.884 RED 1.005 PRED 0.046 NEXT 0.047 :INFO : DMIXM and Projections 0.506D-01 0.466D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.724D-04 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.406D-04 |PRATT|= 0.420D-03 ANGLE= 131.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.577 0.000 0.000 155.577 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.426 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.577 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.426000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE904:904. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84615 *10**21 V / m**2 V20 TOT/SRF= 0.73279 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42308 0.00000 0.00000 -0.42308 0.00000 0.00000 0.00000 -0.42308 0.00000 0.00000 -0.42308 0.00000 0.00000 0.00000 0.84615 0.00000 0.00000 0.84615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95168 *10**21 V / m**2 V20 TOT/SRF= -1.69021 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97584 0.00000 0.00000 0.97584 0.00000 0.00000 0.00000 0.97584 0.00000 0.00000 0.97584 0.00000 0.00000 0.00000 -1.95168 0.00000 0.00000 -1.95168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07905 *10**21 V / m**2 V20 TOT/SRF= 0.93448 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53952 0.00000 0.00000 -0.53952 0.00000 0.00000 0.00000 -0.53952 0.00000 0.00000 -0.53952 0.00000 0.00000 0.00000 1.07905 0.00000 0.00000 1.07905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.38719 *10**21 V / m**2 V20 TOT/SRF= 2.93340 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69360 0.00000 0.00000 -1.69360 0.00000 0.00000 0.00000 -1.69360 0.00000 0.00000 -1.69360 0.00000 0.00000 0.00000 3.38719 0.00000 0.00000 3.38719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.591 0.000 0.000 740.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.500 0.000 0.000 884.500 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653663E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653663E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216127E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216127E-02 :DEN : DENSITY INTEGRALS = -19163.391700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28841 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450240 -3.3450240 -3.3409190 -3.3409190 -3.3351624 :EIG00006: -3.3342903 -1.9699323 -1.9696902 -1.9691084 -1.9691084 :EIG00011: -1.9690516 -1.9690516 -1.9689455 -1.9689257 -1.9680695 :EIG00016: -1.9680241 -1.7317902 -1.7151181 -0.7946900 -0.6966211 :EIG00021: -0.5456040 -0.5456040 -0.5190818 -0.5105403 -0.5105403 :EIG00026: -0.4260119 -0.2543205 -0.1731248 0.2467315 0.2830378 :EIG00031: 0.2857081 0.3035598 0.3035598 0.3386713 0.3386713 :EIG00036: 0.3439229 0.3945916 0.4135601 0.4135601 0.4140136 :EIG00041: 0.4140136 0.4920323 0.5300917 0.5306330 0.5574669 :EIG00046: 0.5574669 0.5724949 0.6798251 0.7547979 0.7547979 :EIG00051: 0.7580922 0.7831143 0.8341665 0.8355061 0.8365033 :EIG00056: 0.8476804 0.8476804 0.8567189 0.8567189 0.8585018 :EIG00061: 0.8619724 0.8664696 0.8664696 0.8738155 0.8823310 :EIG00066: 0.8823310 0.8997560 0.9360214 0.9628782 0.9929414 :EIG00071: 1.0102342 1.0599927 1.0797252 1.0869673 1.0869673 :EIG00076: 1.1075565 1.1075565 1.1827999 1.2506646 1.2506646 :EIG00081: 1.2673847 1.3575422 1.4378085 1.4616547 1.4616547 :EIG00086: 1.5270664 1.5308680 1.5705426 1.5767677 1.5767677 :EIG00091: 1.6784627 1.6784627 1.6930729 1.7609189 1.8689575 :EIG00096: 1.9086386 1.9086386 1.9480490 1.9673923 1.9673923 :EIG00101: 1.9685402 1.9909556 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421620 2.00000000 :BAN00039: 39 0.378852 0.441365 2.00000000 :BAN00040: 40 0.401068 0.443182 2.00000000 :BAN00041: 41 0.413579 0.460366 2.00000000 :BAN00042: 42 0.442432 0.496472 2.00000000 :BAN00043: 43 0.452433 0.530094 2.00000000 :BAN00044: 44 0.460558 0.547950 1.98173422 :BAN00045: 45 0.496461 0.558960 1.93238855 :BAN00046: 46 0.498417 0.558960 1.90562394 :BAN00047: 47 0.516199 0.658522 0.09585530 :BAN00048: 48 0.519753 0.681903 0.08439799 :BAN00049: 49 0.595505 0.754798 0.00000000 :BAN00050: 50 0.595961 0.754798 0.00000000 :BAN00051: 51 0.744250 0.835023 0.00000000 :BAN00052: 52 0.783114 0.836235 0.00000000 :BAN00053: 53 0.821905 0.841631 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3119 1.2884 1.1593 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.878392 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913654 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208983 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499019 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371225 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840945622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241742395 Ry :2S 001: 2S -59.165169536 Ry :2PP001: 2P* -50.867477117 Ry :2P 001: 2P -49.950046003 Ry :3S 001: 3S -5.833876806 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.015 0.000 0.000 -585.015 :1S 002: 1S -860.074082644 Ry :2S 002: 2S -108.206305797 Ry :2PP002: 2P* -96.562885659 Ry :2P 002: 2P -93.875598021 Ry :3S 002: 3S -12.963122855 Ry :3PP002: 3P* -9.052079578 Ry :3P 002: 3P -8.683027783 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545728946 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.077 0.000 0.000 -763.077 :1S 004: 1S -2844.676067698 Ry :2S 004: 2S -451.660235426 Ry :2PP004: 2P* -425.874543814 Ry :2P 004: 2P -395.509190885 Ry :3S 004: 3S -95.665031717 Ry :3PP004: 3P* -84.799075085 Ry :3P 004: 3P -78.880586354 Ry :3DD004: 3D* -59.858756984 Ry :3D 004: 3D -58.592597235 Ry :4S 004: 4S -18.370890110 Ry :4PP004: 4P* -14.374079989 Ry :4P 004: 4P -13.116316451 Ry :4DD004: 4D* -6.567896504 Ry :4D 004: 4D -6.349781093 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841992 0.000000 14883.131365 14888.973356 :RTO002: 2 39.261180 0.000000 34991.572903 35030.834083 :RTO003: 3 15.200785 0.000000 304.050001 319.250786 :RTO004: 4 321.195629 0.000000 350518.817668 350840.013297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213685 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965084 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0005865 for atom 1 spin 1) 0.0001629 :BIG check (qbig,qrms,qtot) 0.196D-03 0.208D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.342D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.267D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.511D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.285D+01 :INFO : Block 5 0.184D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0080 Expected 0.0466 Next 0.0467 All 1.0058 :INFO : Bounds 0.503D-01 0.200D+00 0.214D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.974 RED 1.008 PRED 0.047 NEXT 0.047 :INFO : DMIXM and Projections 0.503D-01 0.467D-01 :DIRP : |BROYD|= 0.836D-05 |PRATT|= 0.744D-04 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.187D-04 |PRATT|= 0.421D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.576 0.000 0.000 155.576 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.423 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.576 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.423000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE905:905. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84611 *10**21 V / m**2 V20 TOT/SRF= 0.73275 -0.03434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42305 0.00000 0.00000 -0.42305 0.00000 0.00000 0.00000 -0.42305 0.00000 0.00000 -0.42305 0.00000 0.00000 0.00000 0.84611 0.00000 0.00000 0.84611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95161 *10**21 V / m**2 V20 TOT/SRF= -1.69015 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97581 0.00000 0.00000 0.97581 0.00000 0.00000 0.00000 0.97581 0.00000 0.00000 0.97581 0.00000 0.00000 0.00000 -1.95161 0.00000 0.00000 -1.95161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07905 *10**21 V / m**2 V20 TOT/SRF= 0.93449 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 -0.53953 0.00000 0.00000 -0.53953 0.00000 0.00000 0.00000 1.07905 0.00000 0.00000 1.07905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.38714 *10**21 V / m**2 V20 TOT/SRF= 2.93335 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69357 0.00000 0.00000 -1.69357 0.00000 0.00000 0.00000 -1.69357 0.00000 0.00000 -1.69357 0.00000 0.00000 0.00000 3.38714 0.00000 0.00000 3.38714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.595 0.000 0.000 740.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.500 0.000 0.000 884.500 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582435E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216129E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216129E-02 :DEN : DENSITY INTEGRALS = -19163.391641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28841 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450243 -3.3450243 -3.3409193 -3.3409193 -3.3351625 :EIG00006: -3.3342904 -1.9699323 -1.9696902 -1.9691084 -1.9691084 :EIG00011: -1.9690516 -1.9690516 -1.9689455 -1.9689256 -1.9680695 :EIG00016: -1.9680241 -1.7317904 -1.7151183 -0.7946901 -0.6966211 :EIG00021: -0.5456041 -0.5456041 -0.5190819 -0.5105404 -0.5105404 :EIG00026: -0.4260121 -0.2543205 -0.1731248 0.2467314 0.2830377 :EIG00031: 0.2857080 0.3035598 0.3035598 0.3386712 0.3386712 :EIG00036: 0.3439227 0.3945913 0.4135600 0.4135600 0.4140136 :EIG00041: 0.4140136 0.4920323 0.5300914 0.5306330 0.5574668 :EIG00046: 0.5574668 0.5724946 0.6798250 0.7547978 0.7547978 :EIG00051: 0.7580921 0.7831142 0.8341662 0.8355059 0.8365033 :EIG00056: 0.8476801 0.8476801 0.8567187 0.8567187 0.8585016 :EIG00061: 0.8619722 0.8664693 0.8664693 0.8738152 0.8823308 :EIG00066: 0.8823308 0.8997558 0.9360212 0.9628780 0.9929413 :EIG00071: 1.0102340 1.0599926 1.0797252 1.0869672 1.0869672 :EIG00076: 1.1075564 1.1075564 1.1827998 1.2506645 1.2506645 :EIG00081: 1.2673847 1.3575421 1.4378085 1.4616546 1.4616546 :EIG00086: 1.5270663 1.5308679 1.5705426 1.5767676 1.5767676 :EIG00091: 1.6784627 1.6784627 1.6930728 1.7609189 1.8689574 :EIG00096: 1.9086385 1.9086385 1.9480490 1.9673923 1.9673923 :EIG00101: 1.9685402 1.9909555 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421620 2.00000000 :BAN00039: 39 0.378852 0.441365 2.00000000 :BAN00040: 40 0.401067 0.443181 2.00000000 :BAN00041: 41 0.413579 0.460366 2.00000000 :BAN00042: 42 0.442432 0.496472 2.00000000 :BAN00043: 43 0.452433 0.530094 2.00000000 :BAN00044: 44 0.460558 0.547950 1.98173410 :BAN00045: 45 0.496461 0.558960 1.93238863 :BAN00046: 46 0.498417 0.558960 1.90562379 :BAN00047: 47 0.516199 0.658522 0.09585540 :BAN00048: 48 0.519753 0.681903 0.08439808 :BAN00049: 49 0.595504 0.754798 0.00000000 :BAN00050: 50 0.595961 0.754798 0.00000000 :BAN00051: 51 0.744250 0.835023 0.00000000 :BAN00052: 52 0.783114 0.836235 0.00000000 :BAN00053: 53 0.821905 0.841631 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047521 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3119 1.2884 1.1593 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1278 0.4816 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.878445 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913646 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208983 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499019 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371222 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840955167 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241742584 Ry :2S 001: 2S -59.165169823 Ry :2PP001: 2P* -50.867477392 Ry :2P 001: 2P -49.950046279 Ry :3S 001: 3S -5.833877067 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.018 0.000 0.000 -585.018 :1S 002: 1S -860.074082537 Ry :2S 002: 2S -108.206305710 Ry :2PP002: 2P* -96.562885568 Ry :2P 002: 2P -93.875597931 Ry :3S 002: 3S -12.963122851 Ry :3PP002: 3P* -9.052079574 Ry :3P 002: 3P -8.683027781 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545729016 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.076 0.000 0.000 -763.076 :1S 004: 1S -2844.676068382 Ry :2S 004: 2S -451.660236055 Ry :2PP004: 2P* -425.874544454 Ry :2P 004: 2P -395.509191520 Ry :3S 004: 3S -95.665032239 Ry :3PP004: 3P* -84.799075612 Ry :3P 004: 3P -78.880586876 Ry :3DD004: 3D* -59.858757521 Ry :3D 004: 3D -58.592597770 Ry :4S 004: 4S -18.370890485 Ry :4PP004: 4P* -14.374080357 Ry :4P 004: 4P -13.116316811 Ry :4DD004: 4D* -6.567896848 Ry :4D 004: 4D -6.349781434 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841991 0.000000 14883.131355 14888.973347 :RTO002: 2 39.261180 0.000000 34991.572892 35030.834073 :RTO003: 3 15.200785 0.000000 304.050001 319.250786 :RTO004: 4 321.195638 0.000000 350518.817669 350840.013307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213683 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213499 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000057 :DIS : CHARGE DISTANCE ( 0.0005849 for atom 1 spin 1) 0.0001625 :BIG check (qbig,qrms,qtot) 0.195D-03 0.207D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10897 DISTAN 0.341D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.266D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.154D+01 :INFO : Block 4 0.286D+01 :INFO : Block 5 0.188D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 0.9963 Expected 0.0467 Next 0.0438 All 0.9971 :INFO : Bounds 0.504D-01 0.200D+00 0.228D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.996 PRED 0.047 NEXT 0.044 :INFO : DMIXM and Projections 0.504D-01 0.438D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.761D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.421D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.577 0.000 0.000 155.577 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.424 0.000 0.000 121.424 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.577 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.424 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.424000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE906:906. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84530 *10**21 V / m**2 V20 TOT/SRF= 0.73205 -0.03435 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42265 0.00000 0.00000 -0.42265 0.00000 0.00000 0.00000 -0.42265 0.00000 0.00000 -0.42265 0.00000 0.00000 0.00000 0.84530 0.00000 0.00000 0.84530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95135 *10**21 V / m**2 V20 TOT/SRF= -1.68992 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97568 0.00000 0.00000 0.97568 0.00000 0.00000 0.00000 0.97568 0.00000 0.00000 0.97568 0.00000 0.00000 0.00000 -1.95135 0.00000 0.00000 -1.95135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.38624 *10**21 V / m**2 V20 TOT/SRF= 2.93257 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69312 0.00000 0.00000 -1.69312 0.00000 0.00000 0.00000 -1.69312 0.00000 0.00000 -1.69312 0.00000 0.00000 0.00000 3.38624 0.00000 0.00000 3.38624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.715 0.000 0.000 740.715 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.476 0.000 0.000 884.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216147E-02 :DEN : DENSITY INTEGRALS = -19163.390511 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28841 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450327 -3.3450327 -3.3409278 -3.3409278 -3.3351662 :EIG00006: -3.3342941 -1.9699391 -1.9696970 -1.9691153 -1.9691153 :EIG00011: -1.9690584 -1.9690584 -1.9689524 -1.9689325 -1.9680763 :EIG00016: -1.9680309 -1.7317908 -1.7151188 -0.7946880 -0.6966181 :EIG00021: -0.5456040 -0.5456040 -0.5190820 -0.5105405 -0.5105405 :EIG00026: -0.4260116 -0.2543239 -0.1731284 0.2467316 0.2830351 :EIG00031: 0.2857104 0.3035620 0.3035620 0.3386681 0.3386681 :EIG00036: 0.3439197 0.3945841 0.4135619 0.4135619 0.4140099 :EIG00041: 0.4140099 0.4920296 0.5300833 0.5306306 0.5574625 :EIG00046: 0.5574625 0.5724864 0.6798237 0.7547944 0.7547944 :EIG00051: 0.7580914 0.7831135 0.8341651 0.8355013 0.8365018 :EIG00056: 0.8476783 0.8476783 0.8567169 0.8567169 0.8584997 :EIG00061: 0.8619702 0.8664673 0.8664673 0.8738135 0.8823288 :EIG00066: 0.8823288 0.8997561 0.9360194 0.9628781 0.9929405 :EIG00071: 1.0102343 1.0599915 1.0797253 1.0869662 1.0869662 :EIG00076: 1.1075560 1.1075560 1.1827996 1.2506635 1.2506635 :EIG00081: 1.2673849 1.3575412 1.4378070 1.4616534 1.4616534 :EIG00086: 1.5270630 1.5308672 1.5705407 1.5767662 1.5767662 :EIG00091: 1.6784624 1.6784624 1.6930704 1.7609185 1.8689567 :EIG00096: 1.9086374 1.9086374 1.9480496 1.9673914 1.9673914 :EIG00101: 1.9685399 1.9909548 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370308 0.421622 2.00000000 :BAN00039: 39 0.378847 0.441361 2.00000000 :BAN00040: 40 0.401069 0.443177 2.00000000 :BAN00041: 41 0.413580 0.460360 2.00000000 :BAN00042: 42 0.442427 0.496469 2.00000000 :BAN00043: 43 0.452430 0.530086 2.00000000 :BAN00044: 44 0.460556 0.547948 1.98173047 :BAN00045: 45 0.496454 0.558956 1.93239138 :BAN00046: 46 0.498411 0.558956 1.90561963 :BAN00047: 47 0.516193 0.658519 0.09585818 :BAN00048: 48 0.519748 0.681901 0.08440034 :BAN00049: 49 0.595498 0.754794 0.00000000 :BAN00050: 50 0.595955 0.754794 0.00000000 :BAN00051: 51 0.744247 0.835022 0.00000000 :BAN00052: 52 0.783114 0.836234 0.00000000 :BAN00053: 53 0.821903 0.841629 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047553 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3041 0.0000 1.3118 1.2884 1.1594 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.879732 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913431 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209001 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499019 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371184 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841253146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241746722 Ry :2S 001: 2S -59.165177101 Ry :2PP001: 2P* -50.867484311 Ry :2P 001: 2P -49.950053230 Ry :3S 001: 3S -5.833884159 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.101 0.000 0.000 -585.101 :1S 002: 1S -860.074090057 Ry :2S 002: 2S -108.206312785 Ry :2PP002: 2P* -96.562892692 Ry :2P 002: 2P -93.875605048 Ry :3S 002: 3S -12.963129834 Ry :3PP002: 3P* -9.052086541 Ry :3P 002: 3P -8.683034742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545726208 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.063 0.000 0.000 -763.063 :1S 004: 1S -2844.676075108 Ry :2S 004: 2S -451.660242358 Ry :2PP004: 2P* -425.874550854 Ry :2P 004: 2P -395.509197887 Ry :3S 004: 3S -95.665037554 Ry :3PP004: 3P* -84.799080980 Ry :3P 004: 3P -78.880592182 Ry :3DD004: 3D* -59.858762982 Ry :3D 004: 3D -58.592603211 Ry :4S 004: 4S -18.370893967 Ry :4PP004: 4P* -14.374083754 Ry :4P 004: 4P -13.116320089 Ry :4DD004: 4D* -6.567899886 Ry :4D 004: 4D -6.349784432 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841990 0.000000 14883.131370 14888.973360 :RTO002: 2 39.261293 0.000000 34991.573018 35030.834311 :RTO003: 3 15.200781 0.000000 304.050002 319.250782 :RTO004: 4 321.195768 0.000000 350518.817407 350840.013175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213605 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000487 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000074 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0005470 for atom 1 spin 1) 0.0001529 :BIG check (qbig,qrms,qtot) 0.182D-03 0.194D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.311D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.248D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.498D+00 :INFO : Block 3 0.172D+01 :INFO : Block 4 0.292D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 0.9228 Expected 0.0438 Next 0.0469 All 0.9317 :INFO : Bounds 0.541D-01 0.200D+00 0.213D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.176 RED 0.923 PRED 0.044 NEXT 0.047 :INFO : DMIXM and Projections 0.541D-01 0.469D-01 :DIRP : |BROYD|= 0.410D-04 |PRATT|= 0.765D-04 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.421D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964974 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456357 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.614 0.000 0.000 155.614 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.413 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.614 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.614000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.413000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE907:907. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.84503 *10**21 V / m**2 V20 TOT/SRF= 0.73182 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42252 0.00000 0.00000 -0.42252 0.00000 0.00000 0.00000 -0.42252 0.00000 0.00000 -0.42252 0.00000 0.00000 0.00000 0.84503 0.00000 0.00000 0.84503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95117 *10**21 V / m**2 V20 TOT/SRF= -1.68976 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97558 0.00000 0.00000 0.97558 0.00000 0.00000 0.00000 0.97558 0.00000 0.00000 0.97558 0.00000 0.00000 0.00000 -1.95117 0.00000 0.00000 -1.95117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07912 *10**21 V / m**2 V20 TOT/SRF= 0.93454 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53956 0.00000 0.00000 -0.53956 0.00000 0.00000 0.00000 -0.53956 0.00000 0.00000 -0.53956 0.00000 0.00000 0.00000 1.07912 0.00000 0.00000 1.07912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89511E-01 :EFG004: EFG = 3.38606 *10**21 V / m**2 V20 TOT/SRF= 2.93241 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69303 0.00000 0.00000 -1.69303 0.00000 0.00000 0.00000 -1.69303 0.00000 0.00000 -1.69303 0.00000 0.00000 0.00000 3.38606 0.00000 0.00000 3.38606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.739 0.000 0.000 740.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.484 0.000 0.000 884.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653655E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216150E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216150E-02 :DEN : DENSITY INTEGRALS = -19163.390307 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04899 -0.28842 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96919 -0.63479 v5,v5c,v5x 0.33440 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450347 -3.3450347 -3.3409298 -3.3409298 -3.3351670 :EIG00006: -3.3342949 -1.9699399 -1.9696978 -1.9691161 -1.9691161 :EIG00011: -1.9690592 -1.9690592 -1.9689532 -1.9689333 -1.9680772 :EIG00016: -1.9680317 -1.7317910 -1.7151190 -0.7946880 -0.6966181 :EIG00021: -0.5456041 -0.5456041 -0.5190821 -0.5105406 -0.5105406 :EIG00026: -0.4260117 -0.2543244 -0.1731289 0.2467314 0.2830347 :EIG00031: 0.2857104 0.3035620 0.3035620 0.3386674 0.3386674 :EIG00036: 0.3439188 0.3945825 0.4135617 0.4135617 0.4140092 :EIG00041: 0.4140092 0.4920291 0.5300813 0.5306302 0.5574616 :EIG00046: 0.5574616 0.5724844 0.6798234 0.7547938 0.7547938 :EIG00051: 0.7580913 0.7831134 0.8341648 0.8355003 0.8365015 :EIG00056: 0.8476780 0.8476780 0.8567165 0.8567165 0.8584993 :EIG00061: 0.8619698 0.8664669 0.8664669 0.8738131 0.8823284 :EIG00066: 0.8823284 0.8997560 0.9360190 0.9628780 0.9929404 :EIG00071: 1.0102343 1.0599913 1.0797253 1.0869659 1.0869659 :EIG00076: 1.1075559 1.1075559 1.1827995 1.2506633 1.2506633 :EIG00081: 1.2673848 1.3575411 1.4378069 1.4616531 1.4616531 :EIG00086: 1.5270624 1.5308670 1.5705405 1.5767659 1.5767659 :EIG00091: 1.6784622 1.6784622 1.6930699 1.7609185 1.8689565 :EIG00096: 1.9086372 1.9086372 1.9480498 1.9673912 1.9673912 :EIG00101: 1.9685398 1.9909545 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370308 0.421622 2.00000000 :BAN00039: 39 0.378846 0.441360 2.00000000 :BAN00040: 40 0.401069 0.443177 2.00000000 :BAN00041: 41 0.413580 0.460358 2.00000000 :BAN00042: 42 0.442426 0.496469 2.00000000 :BAN00043: 43 0.452429 0.530084 2.00000000 :BAN00044: 44 0.460556 0.547947 1.98172954 :BAN00045: 45 0.496453 0.558955 1.93239209 :BAN00046: 46 0.498410 0.558955 1.90561857 :BAN00047: 47 0.516192 0.658518 0.09585889 :BAN00048: 48 0.519747 0.681901 0.08440092 :BAN00049: 49 0.595497 0.754794 0.00000000 :BAN00050: 50 0.595953 0.754794 0.00000000 :BAN00051: 51 0.744246 0.835021 0.00000000 :BAN00052: 52 0.783113 0.836233 0.00000000 :BAN00053: 53 0.821903 0.841629 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1174 4.3041 0.0000 1.3118 1.2884 1.1594 2.4401 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.880068 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824181 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.913375 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209001 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499019 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371181 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841315586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241747543 Ry :2S 001: 2S -59.165178696 Ry :2PP001: 2P* -50.867485816 Ry :2P 001: 2P -49.950054743 Ry :3S 001: 3S -5.833885832 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.117 0.000 0.000 -585.117 :1S 002: 1S -860.074090878 Ry :2S 002: 2S -108.206313564 Ry :2PP002: 2P* -96.562893474 Ry :2P 002: 2P -93.875605830 Ry :3S 002: 3S -12.963130687 Ry :3PP002: 3P* -9.052087392 Ry :3P 002: 3P -8.683035594 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545726767 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.072 0.000 0.000 -763.072 :1S 004: 1S -2844.676076218 Ry :2S 004: 2S -451.660243414 Ry :2PP004: 2P* -425.874551922 Ry :2P 004: 2P -395.509198951 Ry :3S 004: 3S -95.665038482 Ry :3PP004: 3P* -84.799081915 Ry :3P 004: 3P -78.880593108 Ry :3DD004: 3D* -59.858763928 Ry :3D 004: 3D -58.592604155 Ry :4S 004: 4S -18.370894628 Ry :4PP004: 4P* -14.374084402 Ry :4P 004: 4P -13.116320719 Ry :4DD004: 4D* -6.567900479 Ry :4D 004: 4D -6.349785019 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841991 0.000000 14883.131361 14888.973352 :RTO002: 2 39.261308 0.000000 34991.573039 35030.834347 :RTO003: 3 15.200782 0.000000 304.050002 319.250784 :RTO004: 4 321.195783 0.000000 350518.817302 350840.013085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213604 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213509 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964974 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000088 :DIS : CHARGE DISTANCE ( 0.0005373 for atom 1 spin 1) 0.0001505 :BIG check (qbig,qrms,qtot) 0.179D-03 0.191D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.302D-03 % :CHARG: CLM CHARGE TOTAL 7.36670 DISTAN 0.243D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.473D+00 :INFO : Block 3 0.226D+01 :INFO : Block 4 0.399D+01 :INFO : Block 5 0.374D+01 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.9756 Expected 0.0469 Next 0.1303 All 0.9785 :INFO : Bounds 0.553D-01 0.200D+00 0.767D+00 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.780 RED 0.976 PRED 0.047 NEXT 0.130 :INFO : DMIXM and Projections 0.553D-01 0.130D+00 :DIRP : |BROYD|= 0.177D-02 |PRATT|= 0.870D-04 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.522D-02 |PRATT|= 0.424D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213452 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.622 0.000 0.000 155.622 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.412 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.622 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.622000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.412000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE908:908. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.83566 *10**21 V / m**2 V20 TOT/SRF= 0.72370 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41783 0.00000 0.00000 -0.41783 0.00000 0.00000 0.00000 -0.41783 0.00000 0.00000 -0.41783 0.00000 0.00000 0.00000 0.83566 0.00000 0.00000 0.83566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94588 *10**21 V / m**2 V20 TOT/SRF= -1.68518 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97294 0.00000 0.00000 0.97294 0.00000 0.00000 0.00000 0.97294 0.00000 0.00000 0.97294 0.00000 0.00000 0.00000 -1.94588 0.00000 0.00000 -1.94588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07967 *10**21 V / m**2 V20 TOT/SRF= 0.93502 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 1.07967 0.00000 0.00000 1.07967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89508E-01 :EFG004: EFG = 3.37708 *10**21 V / m**2 V20 TOT/SRF= 2.92464 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68854 0.00000 0.00000 -1.68854 0.00000 0.00000 0.00000 -1.68854 0.00000 0.00000 -1.68854 0.00000 0.00000 0.00000 3.37708 0.00000 0.00000 3.37708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.531 0.000 0.000 741.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.776 0.000 0.000 884.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653537E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653537E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216271E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216271E-02 :DEN : DENSITY INTEGRALS = -19163.380963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04904 -0.28842 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451249 -3.3451249 -3.3410203 -3.3410203 -3.3352068 :EIG00006: -3.3343347 -1.9699774 -1.9697352 -1.9691549 -1.9691549 :EIG00011: -1.9690980 -1.9690980 -1.9689909 -1.9689711 -1.9681158 :EIG00016: -1.9680704 -1.7318026 -1.7151309 -0.7946942 -0.6966247 :EIG00021: -0.5456136 -0.5456136 -0.5190894 -0.5105508 -0.5105508 :EIG00026: -0.4260195 -0.2543408 -0.1731467 0.2467171 0.2830176 :EIG00031: 0.2857047 0.3035570 0.3035570 0.3386412 0.3386412 :EIG00036: 0.3438857 0.3945136 0.4135513 0.4135513 0.4139839 :EIG00041: 0.4139839 0.4920058 0.5299983 0.5306085 0.5574237 :EIG00046: 0.5574237 0.5723990 0.6798097 0.7547642 0.7547642 :EIG00051: 0.7580844 0.7831078 0.8341482 0.8354592 0.8364928 :EIG00056: 0.8476589 0.8476589 0.8566989 0.8566989 0.8584807 :EIG00061: 0.8619527 0.8664474 0.8664474 0.8737942 0.8823076 :EIG00066: 0.8823076 0.8997489 0.9360017 0.9628705 0.9929337 :EIG00071: 1.0102268 1.0599820 1.0797197 1.0869563 1.0869563 :EIG00076: 1.1075491 1.1075491 1.1827902 1.2506528 1.2506528 :EIG00081: 1.2673809 1.3575362 1.4377994 1.4616420 1.4616420 :EIG00086: 1.5270404 1.5308556 1.5705362 1.5767558 1.5767558 :EIG00091: 1.6784512 1.6784512 1.6930582 1.7609178 1.8689509 :EIG00096: 1.9086315 1.9086315 1.9480546 1.9673814 1.9673814 :EIG00101: 1.9685358 1.9909401 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370280 0.421611 2.00000000 :BAN00039: 39 0.378812 0.441323 2.00000000 :BAN00040: 40 0.401060 0.443141 2.00000000 :BAN00041: 41 0.413570 0.460298 2.00000000 :BAN00042: 42 0.442387 0.496444 2.00000000 :BAN00043: 43 0.452404 0.530001 2.00000000 :BAN00044: 44 0.460537 0.547927 1.98169486 :BAN00045: 45 0.496384 0.558919 1.93241847 :BAN00046: 46 0.498357 0.558919 1.90557736 :BAN00047: 47 0.516140 0.658489 0.09588717 :BAN00048: 48 0.519696 0.681882 0.08442214 :BAN00049: 49 0.595436 0.754764 0.00000000 :BAN00050: 50 0.595893 0.754764 0.00000000 :BAN00051: 51 0.744218 0.835004 0.00000000 :BAN00052: 52 0.783108 0.836217 0.00000000 :BAN00053: 53 0.821889 0.841611 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2002 0.0260 2.1174 4.3041 0.0000 1.3118 1.2887 1.1595 2.4402 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3810 0.3596 0.3960 6.1283 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.894034 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.911087 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209026 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498996 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370653 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844173159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7378993326 = 26.2111433271 sum_i Sigma_oo(i)*n(i)/2= 82.115665038 *n/2= 82.1885474053 :EORB -0.654233257024 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241814714 Ry :2S 001: 2S -59.165275457 Ry :2PP001: 2P* -50.867579499 Ry :2P 001: 2P -49.950148690 Ry :3S 001: 3S -5.833963429 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.741 0.000 0.000 -585.741 :1S 002: 1S -860.074130948 Ry :2S 002: 2S -108.206350553 Ry :2PP002: 2P* -96.562930738 Ry :2P 002: 2P -93.875643059 Ry :3S 002: 3S -12.963170008 Ry :3PP002: 3P* -9.052126635 Ry :3P 002: 3P -8.683074863 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545749225 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.377 0.000 0.000 -763.377 :1S 004: 1S -2844.676116303 Ry :2S 004: 2S -451.660282309 Ry :2PP004: 2P* -425.874591121 Ry :2P 004: 2P -395.509238049 Ry :3S 004: 3S -95.665073929 Ry :3PP004: 3P* -84.799117559 Ry :3P 004: 3P -78.880628508 Ry :3DD004: 3D* -59.858799919 Ry :3D 004: 3D -58.592640067 Ry :4S 004: 4S -18.370921911 Ry :4PP004: 4P* -14.374111267 Ry :4P 004: 4P -13.116347019 Ry :4DD004: 4D* -6.567925590 Ry :4D 004: 4D -6.349809937 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841921 0.000000 14883.131745 14888.973666 :RTO002: 2 39.261995 0.000000 34991.574064 35030.836059 :RTO003: 3 15.200819 0.000000 304.050020 319.250839 :RTO004: 4 321.196308 0.000000 350518.813158 350840.009466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213452 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0000561 for atom 1 spin 1) 0.0000410 :BIG check (qbig,qrms,qtot) 0.187D-04 0.305D-04 0.410D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10868 DISTAN 0.102D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.268D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.499D+00 :INFO : Block 3 0.167D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.210D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.2517 Expected 0.1303 Next 0.9187 All 0.1252 :INFO : Bounds 0.111D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.300 RED 0.252 PRED 0.130 NEXT 0.919 :INFO : DMIXM and Projections 0.109D+00 0.919D+00 :DIRP : |BROYD|= 0.463D-04 |PRATT|= 0.522D-04 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.104D-03 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213453 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.456437 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.790 0.000 0.000 155.790 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.399 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.790 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.399000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE909:909. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.83541 *10**21 V / m**2 V20 TOT/SRF= 0.72349 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41770 0.00000 0.00000 -0.41770 0.00000 0.00000 0.00000 -0.41770 0.00000 0.00000 -0.41770 0.00000 0.00000 0.00000 0.83541 0.00000 0.00000 0.83541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94534 *10**21 V / m**2 V20 TOT/SRF= -1.68471 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97267 0.00000 0.00000 0.97267 0.00000 0.00000 0.00000 0.97267 0.00000 0.00000 0.97267 0.00000 0.00000 0.00000 -1.94534 0.00000 0.00000 -1.94534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07965 *10**21 V / m**2 V20 TOT/SRF= 0.93500 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53982 0.00000 0.00000 -0.53982 0.00000 0.00000 0.00000 -0.53982 0.00000 0.00000 -0.53982 0.00000 0.00000 0.00000 1.07965 0.00000 0.00000 1.07965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89502E-01 :EFG004: EFG = 3.37758 *10**21 V / m**2 V20 TOT/SRF= 2.92507 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68879 0.00000 0.00000 -1.68879 0.00000 0.00000 0.00000 -1.68879 0.00000 0.00000 -1.68879 0.00000 0.00000 0.00000 3.37758 0.00000 0.00000 3.37758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.336 0.000 0.000 741.336 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.873 0.000 0.000 884.873 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653533E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653533E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216255E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216255E-02 :DEN : DENSITY INTEGRALS = -19163.381678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04903 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451198 -3.3451198 -3.3410153 -3.3410153 -3.3352015 :EIG00006: -3.3343295 -1.9699677 -1.9697256 -1.9691455 -1.9691455 :EIG00011: -1.9690886 -1.9690886 -1.9689813 -1.9689614 -1.9681066 :EIG00016: -1.9680611 -1.7318069 -1.7151350 -0.7947006 -0.6966322 :EIG00021: -0.5456186 -0.5456186 -0.5190931 -0.5105555 -0.5105555 :EIG00026: -0.4260234 -0.2543341 -0.1731403 0.2467139 0.2830221 :EIG00031: 0.2856978 0.3035506 0.3035506 0.3386460 0.3386460 :EIG00036: 0.3438882 0.3945203 0.4135457 0.4135457 0.4139903 :EIG00041: 0.4139903 0.4920112 0.5300042 0.5306124 0.5574293 :EIG00046: 0.5574293 0.5724047 0.6798104 0.7547680 0.7547680 :EIG00051: 0.7580836 0.7831064 0.8341445 0.8354638 0.8364948 :EIG00056: 0.8476561 0.8476561 0.8566968 0.8566968 0.8584784 :EIG00061: 0.8619516 0.8664454 0.8664454 0.8737919 0.8823050 :EIG00066: 0.8823050 0.8997443 0.9360009 0.9628670 0.9929334 :EIG00071: 1.0102218 1.0599834 1.0797177 1.0869569 1.0869569 :EIG00076: 1.1075479 1.1075479 1.1827882 1.2506530 1.2506530 :EIG00081: 1.2673798 1.3575375 1.4378016 1.4616422 1.4616422 :EIG00086: 1.5270455 1.5308538 1.5705411 1.5767579 1.5767579 :EIG00091: 1.6784490 1.6784490 1.6930640 1.7609186 1.8689521 :EIG00096: 1.9086334 1.9086334 1.9480531 1.9673814 1.9673814 :EIG00101: 1.9685353 1.9909382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370283 0.421605 2.00000000 :BAN00039: 39 0.378819 0.441328 2.00000000 :BAN00040: 40 0.401054 0.443147 2.00000000 :BAN00041: 41 0.413564 0.460304 2.00000000 :BAN00042: 42 0.442393 0.496450 2.00000000 :BAN00043: 43 0.452407 0.530007 2.00000000 :BAN00044: 44 0.460539 0.547931 1.98169642 :BAN00045: 45 0.496390 0.558924 1.93241442 :BAN00046: 46 0.498362 0.558924 1.90557781 :BAN00047: 47 0.516144 0.658493 0.09588773 :BAN00048: 48 0.519701 0.681883 0.08442362 :BAN00049: 49 0.595442 0.754768 0.00000000 :BAN00050: 50 0.595898 0.754768 0.00000000 :BAN00051: 51 0.744221 0.835001 0.00000000 :BAN00052: 52 0.783106 0.836213 0.00000000 :BAN00053: 53 0.821888 0.841608 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.025553 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824034 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884055 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209120 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499003 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371251 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843764778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241816259 Ry :2S 001: 2S -59.165275389 Ry :2PP001: 2P* -50.867579708 Ry :2P 001: 2P -49.950148873 Ry :3S 001: 3S -5.833958595 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.637 0.000 0.000 -585.637 :1S 002: 1S -860.074120757 Ry :2S 002: 2S -108.206340628 Ry :2PP002: 2P* -96.562920779 Ry :2P 002: 2P -93.875633104 Ry :3S 002: 3S -12.963160386 Ry :3PP002: 3P* -9.052117035 Ry :3P 002: 3P -8.683065275 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545753845 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.450 0.000 0.000 -763.450 :1S 004: 1S -2844.676111666 Ry :2S 004: 2S -451.660278426 Ry :2PP004: 2P* -425.874587073 Ry :2P 004: 2P -395.509234058 Ry :3S 004: 3S -95.665071635 Ry :3PP004: 3P* -84.799115181 Ry :3P 004: 3P -78.880626226 Ry :3DD004: 3D* -59.858797396 Ry :3D 004: 3D -58.592637577 Ry :4S 004: 4S -18.370922292 Ry :4PP004: 4P* -14.374111766 Ry :4P 004: 4P -13.116347683 Ry :4DD004: 4D* -6.567926582 Ry :4D 004: 4D -6.349810983 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842169 0.000000 14883.131893 14888.974062 :RTO002: 2 39.261857 0.000000 34991.573961 35030.835819 :RTO003: 3 15.200817 0.000000 304.050017 319.250834 :RTO004: 4 321.196422 0.000000 350518.813149 350840.009571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474109 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213323 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213453 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000272 :DIS : CHARGE DISTANCE ( 0.0002896 for atom 1 spin 1) 0.0000937 :BIG check (qbig,qrms,qtot) 0.965D-04 0.104D-03 0.937D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10868 DISTAN 0.460D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.168D+01 :INFO : Block 4 0.234D+01 :INFO : Block 5 0.211D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 8.4256 Expected 0.9187 Next 0.0957 All 9.8380 :INFO : Bounds 0.544D-01 0.200D+00 0.104D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.237 RED 8.426 PRED 0.919 NEXT 0.096 :INFO : DMIXM and Projections 0.544D-01 0.957D-01 :DIRP : |BROYD|= 0.524D-04 |PRATT|= 0.115D-03 ANGLE= 127.0 DEGREES :DIRB : |BROYD|= 0.960D-04 |PRATT|= 0.510D-03 ANGLE= 106.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213451 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.699 0.000 0.000 155.699 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.423 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.699 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.423000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE910:910. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.83520 *10**21 V / m**2 V20 TOT/SRF= 0.72331 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41760 0.00000 0.00000 -0.41760 0.00000 0.00000 0.00000 -0.41760 0.00000 0.00000 -0.41760 0.00000 0.00000 0.00000 0.83520 0.00000 0.00000 0.83520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94534 *10**21 V / m**2 V20 TOT/SRF= -1.68472 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97267 0.00000 0.00000 0.97267 0.00000 0.00000 0.00000 0.97267 0.00000 0.00000 0.97267 0.00000 0.00000 0.00000 -1.94534 0.00000 0.00000 -1.94534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07967 *10**21 V / m**2 V20 TOT/SRF= 0.93502 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 -0.53984 0.00000 0.00000 -0.53984 0.00000 0.00000 0.00000 1.07967 0.00000 0.00000 1.07967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89505E-01 :EFG004: EFG = 3.37703 *10**21 V / m**2 V20 TOT/SRF= 2.92459 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68851 0.00000 0.00000 -1.68851 0.00000 0.00000 0.00000 -1.68851 0.00000 0.00000 -1.68851 0.00000 0.00000 0.00000 3.37703 0.00000 0.00000 3.37703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.454 0.000 0.000 741.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.810 0.000 0.000 884.810 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3975789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580664E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653527E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653527E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216267E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216267E-02 :DEN : DENSITY INTEGRALS = -19163.381114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04903 -0.28842 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451249 -3.3451249 -3.3410203 -3.3410203 -3.3352051 :EIG00006: -3.3343330 -1.9699741 -1.9697320 -1.9691518 -1.9691518 :EIG00011: -1.9690949 -1.9690949 -1.9689877 -1.9689678 -1.9681128 :EIG00016: -1.9680674 -1.7318047 -1.7151330 -0.7946974 -0.6966285 :EIG00021: -0.5456161 -0.5456161 -0.5190912 -0.5105532 -0.5105532 :EIG00026: -0.4260215 -0.2543382 -0.1731443 0.2467151 0.2830192 :EIG00031: 0.2857012 0.3035538 0.3035538 0.3386428 0.3386428 :EIG00036: 0.3438860 0.3945149 0.4135483 0.4135483 0.4139862 :EIG00041: 0.4139862 0.4920078 0.5299989 0.5306098 0.5574254 :EIG00046: 0.5574254 0.5723994 0.6798096 0.7547652 0.7547652 :EIG00051: 0.7580839 0.7831071 0.8341464 0.8354603 0.8364934 :EIG00056: 0.8476575 0.8476575 0.8566978 0.8566978 0.8584795 :EIG00061: 0.8619520 0.8664464 0.8664464 0.8737930 0.8823063 :EIG00066: 0.8823063 0.8997466 0.9360012 0.9628687 0.9929336 :EIG00071: 1.0102243 1.0599824 1.0797185 1.0869563 1.0869563 :EIG00076: 1.1075484 1.1075484 1.1827889 1.2506526 1.2506526 :EIG00081: 1.2673803 1.3575366 1.4378001 1.4616417 1.4616417 :EIG00086: 1.5270422 1.5308543 1.5705384 1.5767565 1.5767565 :EIG00091: 1.6784498 1.6784498 1.6930606 1.7609182 1.8689512 :EIG00096: 1.9086322 1.9086322 1.9480541 1.9673810 1.9673810 :EIG00101: 1.9685354 1.9909388 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370281 0.421608 2.00000000 :BAN00039: 39 0.378815 0.441325 2.00000000 :BAN00040: 40 0.401057 0.443143 2.00000000 :BAN00041: 41 0.413567 0.460299 2.00000000 :BAN00042: 42 0.442388 0.496446 2.00000000 :BAN00043: 43 0.452405 0.530001 2.00000000 :BAN00044: 44 0.460537 0.547928 1.98169467 :BAN00045: 45 0.496385 0.558920 1.93241707 :BAN00046: 46 0.498358 0.558920 1.90557639 :BAN00047: 47 0.516141 0.658490 0.09588825 :BAN00048: 48 0.519697 0.681882 0.08442362 :BAN00049: 49 0.595437 0.754765 0.00000000 :BAN00050: 50 0.595894 0.754765 0.00000000 :BAN00051: 51 0.744218 0.835003 0.00000000 :BAN00052: 52 0.783107 0.836215 0.00000000 :BAN00053: 53 0.821888 0.841610 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.025866 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.883910 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209141 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498999 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371278 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843968344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241817276 Ry :2S 001: 2S -59.165277931 Ry :2PP001: 2P* -50.867582034 Ry :2P 001: 2P -49.950151219 Ry :3S 001: 3S -5.833963130 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.704 0.000 0.000 -585.704 :1S 002: 1S -860.074127832 Ry :2S 002: 2S -108.206347404 Ry :2PP002: 2P* -96.562927596 Ry :2P 002: 2P -93.875639916 Ry :3S 002: 3S -12.963166835 Ry :3PP002: 3P* -9.052123468 Ry :3P 002: 3P -8.683071698 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545751879 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.402 0.000 0.000 -763.402 :1S 004: 1S -2844.676114037 Ry :2S 004: 2S -451.660280414 Ry :2PP004: 2P* -425.874589146 Ry :2P 004: 2P -395.509236102 Ry :3S 004: 3S -95.665072809 Ry :3PP004: 3P* -84.799116398 Ry :3P 004: 3P -78.880627394 Ry :3DD004: 3D* -59.858798687 Ry :3D 004: 3D -58.592638851 Ry :4S 004: 4S -18.370922106 Ry :4PP004: 4P* -14.374111521 Ry :4P 004: 4P -13.116347355 Ry :4DD004: 4D* -6.567926089 Ry :4D 004: 4D -6.349810463 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842183 0.000000 14883.131793 14888.973977 :RTO002: 2 39.261956 0.000000 34991.574018 35030.835974 :RTO003: 3 15.200819 0.000000 304.050019 319.250838 :RTO004: 4 321.196469 0.000000 350518.813005 350840.009474 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213280 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213451 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000203 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0003055 for atom 1 spin 1) 0.0000975 :BIG check (qbig,qrms,qtot) 0.102D-03 0.109D-03 0.975D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10866 DISTAN 0.468D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.168D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 1.0138 Expected 0.0957 Next 0.0789 All 1.0098 :INFO : Bounds 0.539D-01 0.200D+00 0.127D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 1.014 PRED 0.096 NEXT 0.079 :INFO : DMIXM and Projections 0.539D-01 0.789D-01 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.115D-03 ANGLE= 61.1 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.509D-03 ANGLE= 96.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235422 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.750 0.000 0.000 155.750 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.408 0.000 0.000 121.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.750 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.750000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.408000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE911:911. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.83532 *10**21 V / m**2 V20 TOT/SRF= 0.72341 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41766 0.00000 0.00000 -0.41766 0.00000 0.00000 0.00000 -0.41766 0.00000 0.00000 -0.41766 0.00000 0.00000 0.00000 0.83532 0.00000 0.00000 0.83532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94521 *10**21 V / m**2 V20 TOT/SRF= -1.68461 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97261 0.00000 0.00000 0.97261 0.00000 0.00000 0.00000 0.97261 0.00000 0.00000 0.97261 0.00000 0.00000 0.00000 -1.94521 0.00000 0.00000 -1.94521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07962 *10**21 V / m**2 V20 TOT/SRF= 0.93498 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 -0.53981 0.00000 0.00000 -0.53981 0.00000 0.00000 0.00000 1.07962 0.00000 0.00000 1.07962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.37851 *10**21 V / m**2 V20 TOT/SRF= 2.92588 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68926 0.00000 0.00000 -1.68926 0.00000 0.00000 0.00000 -1.68926 0.00000 0.00000 -1.68926 0.00000 0.00000 0.00000 3.37851 0.00000 0.00000 3.37851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.145 0.000 0.000 741.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.019 0.000 0.000 885.019 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976558E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3976558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3580799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653552E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216231E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216231E-02 :DEN : DENSITY INTEGRALS = -19163.382233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83430 v5,v5c,v5x -1.04902 -0.28840 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451189 -3.3451189 -3.3410143 -3.3410143 -3.3352005 :EIG00006: -3.3343284 -1.9699559 -1.9697137 -1.9691338 -1.9691338 :EIG00011: -1.9690769 -1.9690769 -1.9689695 -1.9689496 -1.9680949 :EIG00016: -1.9680495 -1.7318116 -1.7151396 -0.7947064 -0.6966386 :EIG00021: -0.5456239 -0.5456239 -0.5190972 -0.5105605 -0.5105605 :EIG00026: -0.4260271 -0.2543265 -0.1731328 0.2467111 0.2830265 :EIG00031: 0.2856916 0.3035450 0.3035450 0.3386498 0.3386498 :EIG00036: 0.3438901 0.3945243 0.4135406 0.4135406 0.4139961 :EIG00041: 0.4139961 0.4920142 0.5300068 0.5306146 0.5574328 :EIG00046: 0.5574328 0.5724067 0.6798115 0.7547710 0.7547710 :EIG00051: 0.7580823 0.7831049 0.8341402 0.8354675 0.8364973 :EIG00056: 0.8476527 0.8476527 0.8566941 0.8566941 0.8584756 :EIG00061: 0.8619502 0.8664426 0.8664426 0.8737890 0.8823017 :EIG00066: 0.8823017 0.8997396 0.9359994 0.9628634 0.9929331 :EIG00071: 1.0102168 1.0599846 1.0797162 1.0869577 1.0869577 :EIG00076: 1.1075468 1.1075468 1.1827867 1.2506536 1.2506536 :EIG00081: 1.2673789 1.3575387 1.4378041 1.4616427 1.4616427 :EIG00086: 1.5270504 1.5308529 1.5705467 1.5767598 1.5767598 :EIG00091: 1.6784474 1.6784474 1.6930704 1.7609193 1.8689541 :EIG00096: 1.9086357 1.9086357 1.9480513 1.9673818 1.9673818 :EIG00101: 1.9685351 1.9909360 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370286 0.421600 2.00000000 :BAN00039: 39 0.378825 0.441331 2.00000000 :BAN00040: 40 0.401049 0.443150 2.00000000 :BAN00041: 41 0.413559 0.460307 2.00000000 :BAN00042: 42 0.442396 0.496452 2.00000000 :BAN00043: 43 0.452408 0.530009 2.00000000 :BAN00044: 44 0.460542 0.547933 1.98169737 :BAN00045: 45 0.496393 0.558927 1.93241273 :BAN00046: 46 0.498365 0.558927 1.90557807 :BAN00047: 47 0.516147 0.658495 0.09588832 :BAN00048: 48 0.519704 0.681884 0.08442350 :BAN00049: 49 0.595444 0.754771 0.00000000 :BAN00050: 50 0.595901 0.754771 0.00000000 :BAN00051: 51 0.744223 0.834998 0.00000000 :BAN00052: 52 0.783105 0.836209 0.00000000 :BAN00053: 53 0.821885 0.841605 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.025694 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884094 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421336 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209086 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499008 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371199 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843560312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241825375 Ry :2S 001: 2S -59.165282780 Ry :2PP001: 2P* -50.867587452 Ry :2P 001: 2P -49.950156582 Ry :3S 001: 3S -5.833958113 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.543 0.000 0.000 -585.543 :1S 002: 1S -860.074107348 Ry :2S 002: 2S -108.206327718 Ry :2PP002: 2P* -96.562907791 Ry :2P 002: 2P -93.875620126 Ry :3S 002: 3S -12.963148429 Ry :3PP002: 3P* -9.052105112 Ry :3P 002: 3P -8.683053378 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545755887 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.569 0.000 0.000 -763.569 :1S 004: 1S -2844.676107735 Ry :2S 004: 2S -451.660275345 Ry :2PP004: 2P* -425.874583808 Ry :2P 004: 2P -395.509230858 Ry :3S 004: 3S -95.665070250 Ry :3PP004: 3P* -84.799113706 Ry :3P 004: 3P -78.880624851 Ry :3DD004: 3D* -59.858795771 Ry :3D 004: 3D -58.592635985 Ry :4S 004: 4S -18.370923527 Ry :4PP004: 4P* -14.374113109 Ry :4P 004: 4P -13.116349181 Ry :4DD004: 4D* -6.567928383 Ry :4D 004: 4D -6.349812836 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842141 0.000000 14883.132291 14888.974432 :RTO002: 2 39.261680 0.000000 34991.573950 35030.835630 :RTO003: 3 15.200808 0.000000 304.050012 319.250820 :RTO004: 4 321.196344 0.000000 350518.813307 350840.009651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235422 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213465 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0003141 for atom 1 spin 1) 0.0001027 :BIG check (qbig,qrms,qtot) 0.105D-03 0.114D-03 0.103D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10874 DISTAN 0.454D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.501D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.205D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.9887 Expected 0.0789 Next 0.0441 All 1.0053 :INFO : Bounds 0.536D-01 0.200D+00 0.227D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 0.989 PRED 0.079 NEXT 0.044 :INFO : DMIXM and Projections 0.536D-01 0.441D-01 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.110D-03 ANGLE= 60.1 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.509D-03 ANGLE= 75.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447918 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.602 0.000 0.000 155.602 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.450 0.000 0.000 121.450 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.602 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.450 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.602000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.450000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE912:912. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.83635 *10**21 V / m**2 V20 TOT/SRF= 0.72430 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41817 0.00000 0.00000 -0.41817 0.00000 0.00000 0.00000 -0.41817 0.00000 0.00000 -0.41817 0.00000 0.00000 0.00000 0.83635 0.00000 0.00000 0.83635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94624 *10**21 V / m**2 V20 TOT/SRF= -1.68549 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97312 0.00000 0.00000 0.97312 0.00000 0.00000 0.00000 0.97312 0.00000 0.00000 0.97312 0.00000 0.00000 0.00000 -1.94624 0.00000 0.00000 -1.94624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07952 *10**21 V / m**2 V20 TOT/SRF= 0.93489 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 1.07952 0.00000 0.00000 1.07952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89493E-01 :EFG004: EFG = 3.38071 *10**21 V / m**2 V20 TOT/SRF= 2.92778 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69035 0.00000 0.00000 -1.69035 0.00000 0.00000 0.00000 -1.69035 0.00000 0.00000 -1.69035 0.00000 0.00000 0.00000 3.38071 0.00000 0.00000 3.38071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.980 0.000 0.000 740.980 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.057 0.000 0.000 885.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653606E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653606E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216192E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216192E-02 :DEN : DENSITY INTEGRALS = -19163.383432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04901 -0.28840 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451158 -3.3451158 -3.3410113 -3.3410113 -3.3352023 :EIG00006: -3.3343303 -1.9699448 -1.9697027 -1.9691226 -1.9691226 :EIG00011: -1.9690657 -1.9690657 -1.9689584 -1.9689385 -1.9680837 :EIG00016: -1.9680383 -1.7318118 -1.7151397 -0.7947061 -0.6966376 :EIG00021: -0.5456245 -0.5456245 -0.5190977 -0.5105611 -0.5105611 :EIG00026: -0.4260267 -0.2543208 -0.1731267 0.2467125 0.2830295 :EIG00031: 0.2856918 0.3035452 0.3035452 0.3386523 0.3386523 :EIG00036: 0.3438933 0.3945287 0.4135414 0.4135414 0.4140001 :EIG00041: 0.4140001 0.4920139 0.5300108 0.5306147 0.5574346 :EIG00046: 0.5574346 0.5724105 0.6798140 0.7547737 0.7547737 :EIG00051: 0.7580820 0.7831055 0.8341412 0.8354715 0.8365001 :EIG00056: 0.8476542 0.8476542 0.8566958 0.8566958 0.8584773 :EIG00061: 0.8619523 0.8664445 0.8664445 0.8737907 0.8823034 :EIG00066: 0.8823034 0.8997389 0.9360012 0.9628633 0.9929346 :EIG00071: 1.0102160 1.0599856 1.0797171 1.0869596 1.0869596 :EIG00076: 1.1075477 1.1075477 1.1827881 1.2506557 1.2506557 :EIG00081: 1.2673797 1.3575395 1.4378060 1.4616444 1.4616444 :EIG00086: 1.5270540 1.5308555 1.5705501 1.5767612 1.5767612 :EIG00091: 1.6784489 1.6784489 1.6930749 1.7609193 1.8689567 :EIG00096: 1.9086377 1.9086377 1.9480496 1.9673836 1.9673836 :EIG00101: 1.9685361 1.9909365 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421601 2.00000000 :BAN00039: 39 0.378829 0.441333 2.00000000 :BAN00040: 40 0.401050 0.443152 2.00000000 :BAN00041: 41 0.413560 0.460310 2.00000000 :BAN00042: 42 0.442398 0.496452 2.00000000 :BAN00043: 43 0.452411 0.530013 2.00000000 :BAN00044: 44 0.460545 0.547933 1.98170232 :BAN00045: 45 0.496396 0.558929 1.93241654 :BAN00046: 46 0.498367 0.558929 1.90558807 :BAN00047: 47 0.516150 0.658497 0.09588860 :BAN00048: 48 0.519706 0.681887 0.08442133 :BAN00049: 49 0.595446 0.754774 0.00000000 :BAN00050: 50 0.595903 0.754774 0.00000000 :BAN00051: 51 0.744226 0.834999 0.00000000 :BAN00052: 52 0.783106 0.836210 0.00000000 :BAN00053: 53 0.821886 0.841606 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.024247 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884151 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209079 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499012 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371296 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843226384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241835290 Ry :2S 001: 2S -59.165288099 Ry :2PP001: 2P* -50.867593439 Ry :2P 001: 2P -49.950162507 Ry :3S 001: 3S -5.833956803 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.448 0.000 0.000 -585.448 :1S 002: 1S -860.074095089 Ry :2S 002: 2S -108.206316062 Ry :2PP002: 2P* -96.562896060 Ry :2P 002: 2P -93.875608404 Ry :3S 002: 3S -12.963136990 Ry :3PP002: 3P* -9.052093704 Ry :3P 002: 3P -8.683041982 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545747794 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.596 0.000 0.000 -763.596 :1S 004: 1S -2844.676098687 Ry :2S 004: 2S -451.660267096 Ry :2PP004: 2P* -425.874575384 Ry :2P 004: 2P -395.509222495 Ry :3S 004: 3S -95.665063607 Ry :3PP004: 3P* -84.799106976 Ry :3P 004: 3P -78.880618220 Ry :3DD004: 3D* -59.858788897 Ry :3D 004: 3D -58.592629145 Ry :4S 004: 4S -18.370919616 Ry :4PP004: 4P* -14.374109318 Ry :4P 004: 4P -13.116345559 Ry :4DD004: 4D* -6.567925106 Ry :4D 004: 4D -6.349809615 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842146 0.000000 14883.132815 14888.974961 :RTO002: 2 39.261498 0.000000 34991.573949 35030.835447 :RTO003: 3 15.200785 0.000000 304.050005 319.250791 :RTO004: 4 321.196228 0.000000 350518.814127 350840.010355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213286 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213502 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000173 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0003234 for atom 1 spin 1) 0.0001115 :BIG check (qbig,qrms,qtot) 0.108D-03 0.119D-03 0.112D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.430D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.163D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9699 Expected 0.0441 Next 0.0428 All 0.9907 :INFO : Bounds 0.541D-01 0.200D+00 0.234D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 0.970 PRED 0.044 NEXT 0.043 :INFO : DMIXM and Projections 0.541D-01 0.428D-01 :DIRP : |BROYD|= 0.210D-04 |PRATT|= 0.105D-03 ANGLE= 74.4 DEGREES :DIRB : |BROYD|= 0.263D-04 |PRATT|= 0.509D-03 ANGLE= 85.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.532 0.000 0.000 155.532 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.461 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.532 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.532000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE913:913. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.83637 *10**21 V / m**2 V20 TOT/SRF= 0.72432 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 0.83637 0.00000 0.00000 0.83637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94640 *10**21 V / m**2 V20 TOT/SRF= -1.68563 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97320 0.00000 0.00000 0.97320 0.00000 0.00000 0.00000 0.97320 0.00000 0.00000 0.97320 0.00000 0.00000 0.00000 -1.94640 0.00000 0.00000 -1.94640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07952 *10**21 V / m**2 V20 TOT/SRF= 0.93489 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 -0.53976 0.00000 0.00000 -0.53976 0.00000 0.00000 0.00000 1.07952 0.00000 0.00000 1.07952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89494E-01 :EFG004: EFG = 3.38089 *10**21 V / m**2 V20 TOT/SRF= 2.92793 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69044 0.00000 0.00000 -1.69044 0.00000 0.00000 0.00000 -1.69044 0.00000 0.00000 -1.69044 0.00000 0.00000 0.00000 3.38089 0.00000 0.00000 3.38089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.992 0.000 0.000 740.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.048 0.000 0.000 885.048 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978125E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978125E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581031E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581031E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653613E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216189E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216189E-02 :DEN : DENSITY INTEGRALS = -19163.383422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28840 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04902 -0.28840 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451159 -3.3451159 -3.3410113 -3.3410113 -3.3352024 :EIG00006: -3.3343303 -1.9699455 -1.9697034 -1.9691233 -1.9691233 :EIG00011: -1.9690664 -1.9690664 -1.9689591 -1.9689392 -1.9680843 :EIG00016: -1.9680389 -1.7318114 -1.7151393 -0.7947054 -0.6966368 :EIG00021: -0.5456241 -0.5456241 -0.5190974 -0.5105607 -0.5105607 :EIG00026: -0.4260263 -0.2543211 -0.1731271 0.2467129 0.2830293 :EIG00031: 0.2856925 0.3035459 0.3035459 0.3386521 0.3386521 :EIG00036: 0.3438933 0.3945285 0.4135421 0.4135421 0.4139998 :EIG00041: 0.4139998 0.4920137 0.5300106 0.5306146 0.5574344 :EIG00046: 0.5574344 0.5724104 0.6798141 0.7547736 0.7547736 :EIG00051: 0.7580821 0.7831057 0.8341416 0.8354714 0.8365001 :EIG00056: 0.8476545 0.8476545 0.8566961 0.8566961 0.8584776 :EIG00061: 0.8619526 0.8664448 0.8664448 0.8737911 0.8823038 :EIG00066: 0.8823038 0.8997393 0.9360014 0.9628637 0.9929348 :EIG00071: 1.0102165 1.0599856 1.0797173 1.0869596 1.0869596 :EIG00076: 1.1075479 1.1075479 1.1827884 1.2506558 1.2506558 :EIG00081: 1.2673799 1.3575394 1.4378059 1.4616444 1.4616444 :EIG00086: 1.5270538 1.5308560 1.5705498 1.5767611 1.5767611 :EIG00091: 1.6784493 1.6784493 1.6930748 1.7609193 1.8689569 :EIG00096: 1.9086377 1.9086377 1.9480497 1.9673837 1.9673837 :EIG00101: 1.9685362 1.9909368 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421601 2.00000000 :BAN00039: 39 0.378829 0.441333 2.00000000 :BAN00040: 40 0.401051 0.443151 2.00000000 :BAN00041: 41 0.413561 0.460310 2.00000000 :BAN00042: 42 0.442398 0.496452 2.00000000 :BAN00043: 43 0.452411 0.530013 2.00000000 :BAN00044: 44 0.460545 0.547933 1.98170014 :BAN00045: 45 0.496396 0.558929 1.93241312 :BAN00046: 46 0.498367 0.558929 1.90558184 :BAN00047: 47 0.516150 0.658497 0.09588585 :BAN00048: 48 0.519706 0.681887 0.08441906 :BAN00049: 49 0.595446 0.754774 0.00000000 :BAN00050: 50 0.595903 0.754774 0.00000000 :BAN00051: 51 0.744226 0.834999 0.00000000 :BAN00052: 52 0.783106 0.836211 0.00000000 :BAN00053: 53 0.821887 0.841606 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.024243 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884149 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.209081 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499012 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371312 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843228948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241835230 Ry :2S 001: 2S -59.165288036 Ry :2PP001: 2P* -50.867593377 Ry :2P 001: 2P -49.950162444 Ry :3S 001: 3S -5.833956861 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.456 0.000 0.000 -585.456 :1S 002: 1S -860.074096050 Ry :2S 002: 2S -108.206316959 Ry :2PP002: 2P* -96.562896969 Ry :2P 002: 2P -93.875609311 Ry :3S 002: 3S -12.963137701 Ry :3PP002: 3P* -9.052094412 Ry :3P 002: 3P -8.683042686 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545746708 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.589 0.000 0.000 -763.589 :1S 004: 1S -2844.676098669 Ry :2S 004: 2S -451.660267041 Ry :2PP004: 2P* -425.874575337 Ry :2P 004: 2P -395.509222444 Ry :3S 004: 3S -95.665063458 Ry :3PP004: 3P* -84.799106832 Ry :3P 004: 3P -78.880618070 Ry :3DD004: 3D* -59.858788762 Ry :3D 004: 3D -58.592629008 Ry :4S 004: 4S -18.370919338 Ry :4PP004: 4P* -14.374109035 Ry :4P 004: 4P -13.116345269 Ry :4DD004: 4D* -6.567924803 Ry :4D 004: 4D -6.349809311 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842149 0.000000 14883.132863 14888.975012 :RTO002: 2 39.261507 0.000000 34991.573976 35030.835483 :RTO003: 3 15.200784 0.000000 304.050005 319.250789 :RTO004: 4 321.196232 0.000000 350518.814229 350840.010462 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232409 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213273 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213505 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0003226 for atom 1 spin 1) 0.0001113 :BIG check (qbig,qrms,qtot) 0.108D-03 0.118D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10889 DISTAN 0.429D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.160D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.203D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9986 Expected 0.0428 Next 0.0370 All 0.9996 :INFO : Bounds 0.541D-01 0.200D+00 0.270D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.110 RED 0.999 PRED 0.043 NEXT 0.037 :INFO : DMIXM and Projections 0.541D-01 0.370D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.104D-03 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.509D-03 ANGLE= 94.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.536 0.000 0.000 155.536 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.459 0.000 0.000 121.459 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.536 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.459 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.536000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.459000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE914:914. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.83635 *10**21 V / m**2 V20 TOT/SRF= 0.72430 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 0.83635 0.00000 0.00000 0.83635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94724 *10**21 V / m**2 V20 TOT/SRF= -1.68636 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97362 0.00000 0.00000 0.97362 0.00000 0.00000 0.00000 0.97362 0.00000 0.00000 0.97362 0.00000 0.00000 0.00000 -1.94724 0.00000 0.00000 -1.94724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07948 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07948 0.00000 0.00000 1.07948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38186 *10**21 V / m**2 V20 TOT/SRF= 2.92877 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 3.38186 0.00000 0.00000 3.38186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.053 0.000 0.000 741.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.029 0.000 0.000 885.029 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653652E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216169E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216169E-02 :DEN : DENSITY INTEGRALS = -19163.383302 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451161 -3.3451161 -3.3410116 -3.3410116 -3.3352019 :EIG00006: -3.3343298 -1.9699491 -1.9697069 -1.9691266 -1.9691266 :EIG00011: -1.9690697 -1.9690697 -1.9689627 -1.9689428 -1.9680876 :EIG00016: -1.9680422 -1.7318099 -1.7151379 -0.7947028 -0.6966335 :EIG00021: -0.5456224 -0.5456224 -0.5190960 -0.5105591 -0.5105591 :EIG00026: -0.4260246 -0.2543226 -0.1731285 0.2467145 0.2830288 :EIG00031: 0.2856953 0.3035485 0.3035485 0.3386516 0.3386516 :EIG00036: 0.3438933 0.3945276 0.4135448 0.4135448 0.4139988 :EIG00041: 0.4139988 0.4920140 0.5300099 0.5306149 0.5574338 :EIG00046: 0.5574338 0.5724097 0.6798145 0.7547734 0.7547734 :EIG00051: 0.7580826 0.7831064 0.8341432 0.8354711 0.8365003 :EIG00056: 0.8476558 0.8476558 0.8566972 0.8566972 0.8584787 :EIG00061: 0.8619535 0.8664459 0.8664459 0.8737923 0.8823050 :EIG00066: 0.8823050 0.8997408 0.9360024 0.9628650 0.9929356 :EIG00071: 1.0102182 1.0599858 1.0797183 1.0869600 1.0869600 :EIG00076: 1.1075487 1.1075487 1.1827902 1.2506564 1.2506564 :EIG00081: 1.2673810 1.3575390 1.4378054 1.4616447 1.4616447 :EIG00086: 1.5270530 1.5308583 1.5705488 1.5767610 1.5767610 :EIG00091: 1.6784507 1.6784507 1.6930746 1.7609192 1.8689581 :EIG00096: 1.9086379 1.9086379 1.9480498 1.9673843 1.9673843 :EIG00101: 1.9685369 1.9909378 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421604 2.00000000 :BAN00039: 39 0.378827 0.441332 2.00000000 :BAN00040: 40 0.401054 0.443151 2.00000000 :BAN00041: 41 0.413564 0.460309 2.00000000 :BAN00042: 42 0.442397 0.496452 2.00000000 :BAN00043: 43 0.452411 0.530012 2.00000000 :BAN00044: 44 0.460545 0.547934 1.98169896 :BAN00045: 45 0.496395 0.558929 1.93241383 :BAN00046: 46 0.498366 0.558929 1.90558058 :BAN00047: 47 0.516150 0.658497 0.09588663 :BAN00048: 48 0.519705 0.681887 0.08441999 :BAN00049: 49 0.595446 0.754773 0.00000000 :BAN00050: 50 0.595903 0.754773 0.00000000 :BAN00051: 51 0.744226 0.835001 0.00000000 :BAN00052: 52 0.783106 0.836212 0.00000000 :BAN00053: 53 0.821888 0.841608 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.024464 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884141 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209083 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499012 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371392 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843247148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241834479 Ry :2S 001: 2S -59.165287631 Ry :2PP001: 2P* -50.867592941 Ry :2P 001: 2P -49.950162009 Ry :3S 001: 3S -5.833956789 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.498 0.000 0.000 -585.498 :1S 002: 1S -860.074100834 Ry :2S 002: 2S -108.206321389 Ry :2PP002: 2P* -96.562901456 Ry :2P 002: 2P -93.875613790 Ry :3S 002: 3S -12.963141228 Ry :3PP002: 3P* -9.052097923 Ry :3P 002: 3P -8.683046177 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545743127 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.578 0.000 0.000 -763.578 :1S 004: 1S -2844.676099347 Ry :2S 004: 2S -451.660267525 Ry :2PP004: 2P* -425.874575866 Ry :2P 004: 2P -395.509222957 Ry :3S 004: 3S -95.665063430 Ry :3PP004: 3P* -84.799106829 Ry :3P 004: 3P -78.880618038 Ry :3DD004: 3D* -59.858788807 Ry :3D 004: 3D -58.592629044 Ry :4S 004: 4S -18.370918581 Ry :4PP004: 4P* -14.374108249 Ry :4P 004: 4P -13.116344442 Ry :4DD004: 4D* -6.567923906 Ry :4D 004: 4D -6.349808401 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842157 0.000000 14883.133163 14888.975320 :RTO002: 2 39.261556 0.000000 34991.574141 35030.835697 :RTO003: 3 15.200780 0.000000 304.050007 319.250787 :RTO004: 4 321.196258 0.000000 350518.814774 350840.011032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147010 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474301 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000230 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0003185 for atom 1 spin 1) 0.0001096 :BIG check (qbig,qrms,qtot) 0.106D-03 0.116D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.425D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.505D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9964 Expected 0.0370 Next 0.0371 All 1.0012 :INFO : Bounds 0.541D-01 0.200D+00 0.270D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.996 PRED 0.037 NEXT 0.037 :INFO : DMIXM and Projections 0.541D-01 0.371D-01 :DIRP : |BROYD|= 0.503D-05 |PRATT|= 0.102D-03 ANGLE= 82.7 DEGREES :DIRB : |BROYD|= 0.716D-05 |PRATT|= 0.509D-03 ANGLE= 90.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.555 0.000 0.000 155.555 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.451 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.555 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.451000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE915:915. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.83636 *10**21 V / m**2 V20 TOT/SRF= 0.72431 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 0.83636 0.00000 0.00000 0.83636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94729 *10**21 V / m**2 V20 TOT/SRF= -1.68641 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97365 0.00000 0.00000 0.97365 0.00000 0.00000 0.00000 0.97365 0.00000 0.00000 0.97365 0.00000 0.00000 0.00000 -1.94729 0.00000 0.00000 -1.94729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07948 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07948 0.00000 0.00000 1.07948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89495E-01 :EFG004: EFG = 3.38189 *10**21 V / m**2 V20 TOT/SRF= 2.92880 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69095 0.00000 0.00000 -1.69095 0.00000 0.00000 0.00000 -1.69095 0.00000 0.00000 -1.69095 0.00000 0.00000 0.00000 3.38189 0.00000 0.00000 3.38189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.055 0.000 0.000 741.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.035 0.000 0.000 885.035 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653654E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653654E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216168E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216168E-02 :DEN : DENSITY INTEGRALS = -19163.383292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451161 -3.3451161 -3.3410116 -3.3410116 -3.3352018 :EIG00006: -3.3343298 -1.9699490 -1.9697069 -1.9691265 -1.9691265 :EIG00011: -1.9690696 -1.9690696 -1.9689627 -1.9689428 -1.9680875 :EIG00016: -1.9680421 -1.7318099 -1.7151379 -0.7947029 -0.6966337 :EIG00021: -0.5456224 -0.5456224 -0.5190960 -0.5105590 -0.5105590 :EIG00026: -0.4260247 -0.2543225 -0.1731285 0.2467144 0.2830289 :EIG00031: 0.2856952 0.3035483 0.3035483 0.3386516 0.3386516 :EIG00036: 0.3438933 0.3945276 0.4135446 0.4135446 0.4139988 :EIG00041: 0.4139988 0.4920140 0.5300099 0.5306149 0.5574338 :EIG00046: 0.5574338 0.5724097 0.6798145 0.7547734 0.7547734 :EIG00051: 0.7580826 0.7831064 0.8341432 0.8354712 0.8365004 :EIG00056: 0.8476558 0.8476558 0.8566972 0.8566972 0.8584787 :EIG00061: 0.8619535 0.8664459 0.8664459 0.8737922 0.8823050 :EIG00066: 0.8823050 0.8997409 0.9360023 0.9628650 0.9929356 :EIG00071: 1.0102182 1.0599858 1.0797183 1.0869600 1.0869600 :EIG00076: 1.1075487 1.1075487 1.1827902 1.2506564 1.2506564 :EIG00081: 1.2673810 1.3575390 1.4378054 1.4616448 1.4616448 :EIG00086: 1.5270530 1.5308584 1.5705488 1.5767610 1.5767610 :EIG00091: 1.6784507 1.6784507 1.6930747 1.7609192 1.8689582 :EIG00096: 1.9086380 1.9086380 1.9480498 1.9673843 1.9673843 :EIG00101: 1.9685369 1.9909378 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421604 2.00000000 :BAN00039: 39 0.378827 0.441332 2.00000000 :BAN00040: 40 0.401053 0.443151 2.00000000 :BAN00041: 41 0.413563 0.460309 2.00000000 :BAN00042: 42 0.442397 0.496452 2.00000000 :BAN00043: 43 0.452411 0.530012 2.00000000 :BAN00044: 44 0.460545 0.547934 1.98169895 :BAN00045: 45 0.496395 0.558929 1.93241385 :BAN00046: 46 0.498366 0.558929 1.90558058 :BAN00047: 47 0.516150 0.658497 0.09588662 :BAN00048: 48 0.519705 0.681887 0.08442000 :BAN00049: 49 0.595446 0.754773 0.00000000 :BAN00050: 50 0.595903 0.754773 0.00000000 :BAN00051: 51 0.744226 0.835001 0.00000000 :BAN00052: 52 0.783106 0.836212 0.00000000 :BAN00053: 53 0.821888 0.841608 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.024477 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884143 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209081 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499012 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371399 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999999 :SUM : SUM OF EIGENVALUES = -81.843243826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241834478 Ry :2S 001: 2S -59.165287645 Ry :2PP001: 2P* -50.867592954 Ry :2P 001: 2P -49.950162022 Ry :3S 001: 3S -5.833956786 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.499 0.000 0.000 -585.499 :1S 002: 1S -860.074100714 Ry :2S 002: 2S -108.206321286 Ry :2PP002: 2P* -96.562901350 Ry :2P 002: 2P -93.875613684 Ry :3S 002: 3S -12.963141186 Ry :3PP002: 3P* -9.052097882 Ry :3P 002: 3P -8.683046136 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545743689 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.584 0.000 0.000 -763.584 :1S 004: 1S -2844.676099496 Ry :2S 004: 2S -451.660267661 Ry :2PP004: 2P* -425.874576005 Ry :2P 004: 2P -395.509223095 Ry :3S 004: 3S -95.665063536 Ry :3PP004: 3P* -84.799106936 Ry :3P 004: 3P -78.880618144 Ry :3DD004: 3D* -59.858788917 Ry :3D 004: 3D -58.592629154 Ry :4S 004: 4S -18.370918634 Ry :4PP004: 4P* -14.374108300 Ry :4P 004: 4P -13.116344489 Ry :4DD004: 4D* -6.567923947 Ry :4D 004: 4D -6.349808441 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842158 0.000000 14883.133175 14888.975332 :RTO002: 2 39.261556 0.000000 34991.574146 35030.835703 :RTO003: 3 15.200781 0.000000 304.050007 319.250789 :RTO004: 4 321.196257 0.000000 350518.814794 350840.011051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213236 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213515 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000181 :DIS : CHARGE DISTANCE ( 0.0003210 for atom 1 spin 1) 0.0001099 :BIG check (qbig,qrms,qtot) 0.107D-03 0.117D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.425D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 1.0006 Expected 0.0371 Next 0.0346 All 1.0011 :INFO : Bounds 0.540D-01 0.200D+00 0.289D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.069 RED 1.001 PRED 0.037 NEXT 0.035 :INFO : DMIXM and Projections 0.540D-01 0.346D-01 :DIRP : |BROYD|= 0.559D-05 |PRATT|= 0.102D-03 ANGLE= 102.2 DEGREES :DIRB : |BROYD|= 0.194D-04 |PRATT|= 0.509D-03 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.556 0.000 0.000 155.556 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.451 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.556 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.451 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.556000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.451000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE916:916. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.83637 *10**21 V / m**2 V20 TOT/SRF= 0.72432 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 0.83637 0.00000 0.00000 0.83637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94726 *10**21 V / m**2 V20 TOT/SRF= -1.68638 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97363 0.00000 0.00000 0.97363 0.00000 0.00000 0.00000 0.97363 0.00000 0.00000 0.97363 0.00000 0.00000 0.00000 -1.94726 0.00000 0.00000 -1.94726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07949 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07949 0.00000 0.00000 1.07949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.38187 *10**21 V / m**2 V20 TOT/SRF= 2.92879 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69094 0.00000 0.00000 -1.69094 0.00000 0.00000 0.00000 -1.69094 0.00000 0.00000 -1.69094 0.00000 0.00000 0.00000 3.38187 0.00000 0.00000 3.38187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.076 0.000 0.000 741.076 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.997 0.000 0.000 884.997 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581079E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653654E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653654E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :DEN : DENSITY INTEGRALS = -19163.383237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451182 -3.3451182 -3.3410137 -3.3410137 -3.3352039 :EIG00006: -3.3343318 -1.9699503 -1.9697082 -1.9691278 -1.9691278 :EIG00011: -1.9690709 -1.9690709 -1.9689639 -1.9689441 -1.9680888 :EIG00016: -1.9680434 -1.7318090 -1.7151370 -0.7947012 -0.6966315 :EIG00021: -0.5456214 -0.5456214 -0.5190952 -0.5105581 -0.5105581 :EIG00026: -0.4260236 -0.2543234 -0.1731293 0.2467153 0.2830280 :EIG00031: 0.2856970 0.3035501 0.3035501 0.3386505 0.3386505 :EIG00036: 0.3438928 0.3945257 0.4135462 0.4135462 0.4139976 :EIG00041: 0.4139976 0.4920124 0.5300079 0.5306137 0.5574322 :EIG00046: 0.5574322 0.5724077 0.6798145 0.7547724 0.7547724 :EIG00051: 0.7580827 0.7831069 0.8341443 0.8354700 0.8365002 :EIG00056: 0.8476567 0.8476567 0.8566980 0.8566980 0.8584795 :EIG00061: 0.8619540 0.8664467 0.8664467 0.8737931 0.8823059 :EIG00066: 0.8823059 0.8997417 0.9360029 0.9628657 0.9929360 :EIG00071: 1.0102192 1.0599855 1.0797188 1.0869600 1.0869600 :EIG00076: 1.1075491 1.1075491 1.1827907 1.2506566 1.2506566 :EIG00081: 1.2673814 1.3575388 1.4378050 1.4616448 1.4616448 :EIG00086: 1.5270520 1.5308587 1.5705481 1.5767606 1.5767606 :EIG00091: 1.6784512 1.6784512 1.6930738 1.7609190 1.8689581 :EIG00096: 1.9086377 1.9086377 1.9480500 1.9673844 1.9673844 :EIG00101: 1.9685371 1.9909382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421606 2.00000000 :BAN00039: 39 0.378826 0.441331 2.00000000 :BAN00040: 40 0.401055 0.443149 2.00000000 :BAN00041: 41 0.413565 0.460308 2.00000000 :BAN00042: 42 0.442396 0.496451 2.00000000 :BAN00043: 43 0.452411 0.530010 2.00000000 :BAN00044: 44 0.460544 0.547933 1.98169856 :BAN00045: 45 0.496393 0.558927 1.93241510 :BAN00046: 46 0.498364 0.558927 1.90558047 :BAN00047: 47 0.516148 0.658496 0.09588654 :BAN00048: 48 0.519703 0.681887 0.08441932 :BAN00049: 49 0.595444 0.754772 0.00000000 :BAN00050: 50 0.595901 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835002 0.00000000 :BAN00052: 52 0.783107 0.836213 0.00000000 :BAN00053: 53 0.821888 0.841609 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.024417 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884084 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209093 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371405 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843291808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241836752 Ry :2S 001: 2S -59.165289939 Ry :2PP001: 2P* -50.867595249 Ry :2P 001: 2P -49.950164317 Ry :3S 001: 3S -5.833958878 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.511 0.000 0.000 -585.511 :1S 002: 1S -860.074102466 Ry :2S 002: 2S -108.206322922 Ry :2PP002: 2P* -96.562903007 Ry :2P 002: 2P -93.875615339 Ry :3S 002: 3S -12.963142489 Ry :3PP002: 3P* -9.052099179 Ry :3P 002: 3P -8.683047427 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545740385 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.552 0.000 0.000 -763.552 :1S 004: 1S -2844.676098643 Ry :2S 004: 2S -451.660266804 Ry :2PP004: 2P* -425.874575150 Ry :2P 004: 2P -395.509222239 Ry :3S 004: 3S -95.665062665 Ry :3PP004: 3P* -84.799106066 Ry :3P 004: 3P -78.880617272 Ry :3DD004: 3D* -59.858788048 Ry :3D 004: 3D -58.592628285 Ry :4S 004: 4S -18.370917753 Ry :4PP004: 4P* -14.374107418 Ry :4P 004: 4P -13.116343608 Ry :4DD004: 4D* -6.567923066 Ry :4D 004: 4D -6.349807559 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842164 0.000000 14883.133184 14888.975347 :RTO002: 2 39.261573 0.000000 34991.574161 35030.835734 :RTO003: 3 15.200776 0.000000 304.050006 319.250782 :RTO004: 4 321.196259 0.000000 350518.814789 350840.011048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003287 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000799 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000268 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0003287 for atom 1 spin 1) 0.0001132 :BIG check (qbig,qrms,qtot) 0.110D-03 0.120D-03 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.425D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.154D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.200D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 1.0023 Expected 0.0346 Next 0.0344 All 1.0034 :INFO : Bounds 0.538D-01 0.200D+00 0.291D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.046 RED 1.002 PRED 0.035 NEXT 0.034 :INFO : DMIXM and Projections 0.538D-01 0.344D-01 :DIRP : |BROYD|= 0.211D-05 |PRATT|= 0.101D-03 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.360D-05 |PRATT|= 0.508D-03 ANGLE= 104.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.565 0.000 0.000 155.565 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.445 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.565 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.445000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE917:917. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.83637 *10**21 V / m**2 V20 TOT/SRF= 0.72432 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 -0.41818 0.00000 0.00000 -0.41818 0.00000 0.00000 0.00000 0.83637 0.00000 0.00000 0.83637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.94730 *10**21 V / m**2 V20 TOT/SRF= -1.68641 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97365 0.00000 0.00000 0.97365 0.00000 0.00000 0.00000 0.97365 0.00000 0.00000 0.97365 0.00000 0.00000 0.00000 -1.94730 0.00000 0.00000 -1.94730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07949 *10**21 V / m**2 V20 TOT/SRF= 0.93486 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 -0.53974 0.00000 0.00000 -0.53974 0.00000 0.00000 0.00000 1.07949 0.00000 0.00000 1.07949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89496E-01 :EFG004: EFG = 3.38187 *10**21 V / m**2 V20 TOT/SRF= 2.92878 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 3.38187 0.00000 0.00000 3.38187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 741.080 0.000 0.000 741.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.999 0.000 0.000 884.999 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3978797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3581076E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653655E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :DEN : DENSITY INTEGRALS = -19163.383214 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28841 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04902 -0.28841 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96918 -0.63478 v5,v5c,v5x 0.33440 0.96918 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451183 -3.3451183 -3.3410138 -3.3410138 -3.3352039 :EIG00006: -3.3343319 -1.9699504 -1.9697083 -1.9691279 -1.9691279 :EIG00011: -1.9690710 -1.9690710 -1.9689641 -1.9689442 -1.9680889 :EIG00016: -1.9680435 -1.7318090 -1.7151371 -0.7947012 -0.6966315 :EIG00021: -0.5456214 -0.5456214 -0.5190953 -0.5105581 -0.5105581 :EIG00026: -0.4260236 -0.2543235 -0.1731294 0.2467153 0.2830279 :EIG00031: 0.2856970 0.3035501 0.3035501 0.3386504 0.3386504 :EIG00036: 0.3438927 0.3945256 0.4135462 0.4135462 0.4139975 :EIG00041: 0.4139975 0.4920123 0.5300078 0.5306136 0.5574322 :EIG00046: 0.5574322 0.5724076 0.6798144 0.7547724 0.7547724 :EIG00051: 0.7580827 0.7831069 0.8341442 0.8354700 0.8365002 :EIG00056: 0.8476566 0.8476566 0.8566979 0.8566979 0.8584795 :EIG00061: 0.8619540 0.8664466 0.8664466 0.8737930 0.8823059 :EIG00066: 0.8823059 0.8997417 0.9360028 0.9628657 0.9929360 :EIG00071: 1.0102192 1.0599855 1.0797188 1.0869600 1.0869600 :EIG00076: 1.1075491 1.1075491 1.1827907 1.2506565 1.2506565 :EIG00081: 1.2673814 1.3575388 1.4378050 1.4616447 1.4616447 :EIG00086: 1.5270519 1.5308587 1.5705480 1.5767605 1.5767605 :EIG00091: 1.6784512 1.6784512 1.6930737 1.7609190 1.8689581 :EIG00096: 1.9086377 1.9086377 1.9480500 1.9673843 1.9673843 :EIG00101: 1.9685371 1.9909381 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370288 0.421606 2.00000000 :BAN00039: 39 0.378826 0.441331 2.00000000 :BAN00040: 40 0.401055 0.443149 2.00000000 :BAN00041: 41 0.413565 0.460307 2.00000000 :BAN00042: 42 0.442396 0.496451 2.00000000 :BAN00043: 43 0.452411 0.530010 2.00000000 :BAN00044: 44 0.460544 0.547933 1.98169850 :BAN00045: 45 0.496393 0.558927 1.93241514 :BAN00046: 46 0.498364 0.558927 1.90558039 :BAN00047: 47 0.516148 0.658496 0.09588659 :BAN00048: 48 0.519703 0.681887 0.08441937 :BAN00049: 49 0.595444 0.754772 0.00000000 :BAN00050: 50 0.595901 0.754772 0.00000000 :BAN00051: 51 0.744225 0.835002 0.00000000 :BAN00052: 52 0.783107 0.836213 0.00000000 :BAN00053: 53 0.821888 0.841609 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2005 0.0260 2.1174 4.3041 0.0000 1.3101 1.2915 1.1594 2.4395 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1286 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.024436 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6853 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.884079 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209093 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499011 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371408 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843297178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241836772 Ry :2S 001: 2S -59.165290012 Ry :2PP001: 2P* -50.867595316 Ry :2P 001: 2P -49.950164384 Ry :3S 001: 3S -5.833958966 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.514 0.000 0.000 -585.514 :1S 002: 1S -860.074102513 Ry :2S 002: 2S -108.206322977 Ry :2PP002: 2P* -96.562903060 Ry :2P 002: 2P -93.875615393 Ry :3S 002: 3S -12.963142598 Ry :3PP002: 3P* -9.052099289 Ry :3P 002: 3P -8.683047538 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545740453 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.554 0.000 0.000 -763.554 :1S 004: 1S -2844.676098833 Ry :2S 004: 2S -451.660266984 Ry :2PP004: 2P* -425.874575332 Ry :2P 004: 2P -395.509222420 Ry :3S 004: 3S -95.665062820 Ry :3PP004: 3P* -84.799106222 Ry :3P 004: 3P -78.880617427 Ry :3DD004: 3D* -59.858788207 Ry :3D 004: 3D -58.592628443 Ry :4S 004: 4S -18.370917853 Ry :4PP004: 4P* -14.374107516 Ry :4P 004: 4P -13.116343702 Ry :4DD004: 4D* -6.567923152 Ry :4D 004: 4D -6.349807645 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842164 0.000000 14883.133187 14888.975351 :RTO002: 2 39.261575 0.000000 34991.574166 35030.835741 :RTO003: 3 15.200776 0.000000 304.050006 319.250783 :RTO004: 4 321.196262 0.000000 350518.814796 350840.011058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213191 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213524 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000268 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0003290 for atom 1 spin 1) 0.0001132 :BIG check (qbig,qrms,qtot) 0.110D-03 0.120D-03 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.425D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.481D+00 :INFO : Block 3 0.189D+01 :INFO : Block 4 0.338D+01 :INFO : Block 5 0.328D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 1.0003 Expected 0.0344 Next 0.8234 All 1.0003 :INFO : Bounds 0.538D-01 0.200D+00 0.121D+00 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.397 RED 1.000 PRED 0.034 NEXT 0.823 :INFO : DMIXM and Projections 0.538D-01 0.823D+00 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.110D-03 ANGLE= 60.8 DEGREES :DIRB : |BROYD|= 0.335D-02 |PRATT|= 0.510D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234514 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213470 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.566 0.000 0.000 155.566 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.445 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.566 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.566000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.445000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE918:918. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.84728 *10**21 V / m**2 V20 TOT/SRF= 0.73377 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42364 0.00000 0.00000 -0.42364 0.00000 0.00000 0.00000 -0.42364 0.00000 0.00000 -0.42364 0.00000 0.00000 0.00000 0.84728 0.00000 0.00000 0.84728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.92795 *10**21 V / m**2 V20 TOT/SRF= -1.66965 -0.02170 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96398 0.00000 0.00000 0.96398 0.00000 0.00000 0.00000 0.96398 0.00000 0.00000 0.96398 0.00000 0.00000 0.00000 -1.92795 0.00000 0.00000 -1.92795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93483 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07944 0.00000 0.00000 1.07944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.38738 *10**21 V / m**2 V20 TOT/SRF= 2.93356 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69369 0.00000 0.00000 -1.69369 0.00000 0.00000 0.00000 -1.69369 0.00000 0.00000 -1.69369 0.00000 0.00000 0.00000 3.38738 0.00000 0.00000 3.38738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.969 0.000 0.000 738.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.902 0.000 0.000 883.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653213E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653213E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216005E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216005E-02 :DEN : DENSITY INTEGRALS = -19163.396756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04895 -0.28833 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63479 v5,v5c,v5x 0.33441 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450275 -3.3450275 -3.3409228 -3.3409228 -3.3351918 :EIG00006: -3.3343197 -1.9698857 -1.9696436 -1.9690699 -1.9690699 :EIG00011: -1.9690130 -1.9690130 -1.9688989 -1.9688790 -1.9680336 :EIG00016: -1.9679882 -1.7317941 -1.7151214 -0.7947021 -0.6966352 :EIG00021: -0.5456136 -0.5456136 -0.5190844 -0.5105488 -0.5105488 :EIG00026: -0.4260127 -0.2542765 -0.1730846 0.2467268 0.2830543 :EIG00031: 0.2856922 0.3035486 0.3035486 0.3386854 0.3386854 :EIG00036: 0.3439369 0.3946105 0.4135494 0.4135494 0.4140404 :EIG00041: 0.4140404 0.4920278 0.5301022 0.5306264 0.5574728 :EIG00046: 0.5574728 0.5725014 0.6798318 0.7548062 0.7548062 :EIG00051: 0.7580961 0.7831248 0.8341727 0.8355265 0.8365226 :EIG00056: 0.8476901 0.8476901 0.8567310 0.8567310 0.8585124 :EIG00061: 0.8619848 0.8664832 0.8664832 0.8738263 0.8823428 :EIG00066: 0.8823428 0.8997434 0.9360363 0.9628744 0.9929570 :EIG00071: 1.0102224 1.0600045 1.0797237 1.0869816 1.0869816 :EIG00076: 1.1075655 1.1075655 1.1827923 1.2506762 1.2506762 :EIG00081: 1.2673881 1.3575635 1.4378240 1.4616628 1.4616628 :EIG00086: 1.5270947 1.5308570 1.5705756 1.5767823 1.5767823 :EIG00091: 1.6784601 1.6784601 1.6931043 1.7609343 1.8689654 :EIG00096: 1.9086544 1.9086544 1.9480570 1.9673974 1.9673974 :EIG00101: 1.9685507 1.9909595 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370323 0.421630 2.00000000 :BAN00039: 39 0.378877 0.441367 2.00000000 :BAN00040: 40 0.401059 0.443188 2.00000000 :BAN00041: 41 0.413568 0.460375 2.00000000 :BAN00042: 42 0.442440 0.496467 2.00000000 :BAN00043: 43 0.452440 0.530105 2.00000000 :BAN00044: 44 0.460571 0.547946 1.98175360 :BAN00045: 45 0.496468 0.558967 1.93239358 :BAN00046: 46 0.498417 0.558967 1.90565367 :BAN00047: 47 0.516213 0.658529 0.09583668 :BAN00048: 48 0.519755 0.681910 0.08436246 :BAN00049: 49 0.595508 0.754806 0.00000000 :BAN00050: 50 0.595965 0.754806 0.00000000 :BAN00051: 51 0.744257 0.835030 0.00000000 :BAN00052: 52 0.783125 0.836243 0.00000000 :BAN00053: 53 0.821915 0.841639 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2003 0.0260 2.1174 4.3041 0.0000 1.3103 1.2912 1.1592 2.4397 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3961 6.1284 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 1.001241 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823989 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599410.0180 0.0103 0.5390 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5868 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.887155 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209132 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499014 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370389 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839896601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7455671037 = 26.2120532329 sum_i Sigma_oo(i)*n(i)/2= 82.1197106752 *n/2= 82.1394684127 :EORB -0.645891635888 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241805872 Ry :2S 001: 2S -59.165221307 Ry :2PP001: 2P* -50.867530901 Ry :2P 001: 2P -49.950099600 Ry :3S 001: 3S -5.833891934 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.143 0.000 0.000 -584.143 :1S 002: 1S -860.074069301 Ry :2S 002: 2S -108.206287182 Ry :2PP002: 2P* -96.562868317 Ry :2P 002: 2P -93.875580494 Ry :3S 002: 3S -12.963082421 Ry :3PP002: 3P* -9.052038961 Ry :3P 002: 3P -8.682986742 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545705338 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.441 0.000 0.000 -762.441 :1S 004: 1S -2844.675999875 Ry :2S 004: 2S -451.660171888 Ry :2PP004: 2P* -425.874479353 Ry :2P 004: 2P -395.509126756 Ry :3S 004: 3S -95.664978461 Ry :3PP004: 3P* -84.799021264 Ry :3P 004: 3P -78.880533235 Ry :3DD004: 3D* -59.858702176 Ry :3D 004: 3D -58.592542645 Ry :4S 004: 4S -18.370859184 Ry :4PP004: 4P* -14.374050168 Ry :4P 004: 4P -13.116288121 Ry :4DD004: 4D* -6.567871191 Ry :4D 004: 4D -6.349756278 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842159 0.000000 14883.131158 14888.973317 :RTO002: 2 39.260383 0.000000 34991.571432 35030.831815 :RTO003: 3 15.200700 0.000000 304.049943 319.250643 :RTO004: 4 321.194697 0.000000 350518.812907 350840.007605 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213317 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234514 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213470 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002214 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000730 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000719 :DIS : CHARGE DISTANCE ( 0.0002214 for atom 2 spin 1) 0.0001278 :BIG check (qbig,qrms,qtot) 0.738D-04 0.100D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10938 DISTAN 0.387D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.225D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.490D+00 :INFO : Block 3 0.167D+01 :INFO : Block 4 0.282D+01 :INFO : Block 5 0.282D+01 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.8330 Expected 0.8234 Next 0.9670 All 0.7576 :INFO : Bounds 0.710D-01 0.200D+00 0.103D+00 0.710D-01 :DIRM : MEMORY 8/8 RESCALE 4.370 RED 0.833 PRED 0.823 NEXT 0.967 :INFO : DMIXM and Projections 0.710D-01 0.967D+00 :DIRP : |BROYD|= 0.438D-03 |PRATT|= 0.131D-03 ANGLE= 96.6 DEGREES :DIRB : |BROYD|= 0.970D-03 |PRATT|= 0.510D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234609 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213414 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.447885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.826 0.000 0.000 154.826 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.461 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.826 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.826000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE919:919. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.85581 *10**21 V / m**2 V20 TOT/SRF= 0.74115 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42790 0.00000 0.00000 -0.42790 0.00000 0.00000 0.00000 -0.42790 0.00000 0.00000 -0.42790 0.00000 0.00000 0.00000 0.85581 0.00000 0.00000 0.85581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91814 *10**21 V / m**2 V20 TOT/SRF= -1.66116 -0.02168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95907 0.00000 0.00000 0.95907 0.00000 0.00000 0.00000 0.95907 0.00000 0.00000 0.95907 0.00000 0.00000 0.00000 -1.91814 0.00000 0.00000 -1.91814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07957 *10**21 V / m**2 V20 TOT/SRF= 0.93494 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 -0.53979 0.00000 0.00000 -0.53979 0.00000 0.00000 0.00000 1.07957 0.00000 0.00000 1.07957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89494E-01 :EFG004: EFG = 3.38678 *10**21 V / m**2 V20 TOT/SRF= 2.93304 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69339 0.00000 0.00000 -1.69339 0.00000 0.00000 0.00000 -1.69339 0.00000 0.00000 -1.69339 0.00000 0.00000 0.00000 3.38678 0.00000 0.00000 3.38678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.502 0.000 0.000 738.502 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.416 0.000 0.000 883.416 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584681E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584681E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653031E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653031E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215994E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215994E-02 :DEN : DENSITY INTEGRALS = -19163.398607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04892 -0.28829 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33442 0.96920 -0.63479 v5,v5c,v5x 0.33442 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449986 -3.3449986 -3.3408939 -3.3408939 -3.3352073 :EIG00006: -3.3343353 -1.9698863 -1.9696442 -1.9690733 -1.9690733 :EIG00011: -1.9690164 -1.9690164 -1.9688993 -1.9688794 -1.9680380 :EIG00016: -1.9679926 -1.7317882 -1.7151153 -0.7947013 -0.6966356 :EIG00021: -0.5456093 -0.5456093 -0.5190792 -0.5105444 -0.5105444 :EIG00026: -0.4260086 -0.2542697 -0.1730802 0.2467305 0.2830560 :EIG00031: 0.2856918 0.3035494 0.3035494 0.3386889 0.3386889 :EIG00036: 0.3439506 0.3946386 0.4135501 0.4135501 0.4140458 :EIG00041: 0.4140458 0.4920216 0.5301348 0.5306208 0.5574776 :EIG00046: 0.5574776 0.5725333 0.6798337 0.7548081 0.7548081 :EIG00051: 0.7580984 0.7831290 0.8341812 0.8355431 0.8365259 :EIG00056: 0.8476992 0.8476992 0.8567396 0.8567396 0.8585209 :EIG00061: 0.8619920 0.8664928 0.8664928 0.8738350 0.8823525 :EIG00066: 0.8823525 0.8997453 0.9360440 0.9628779 0.9929604 :EIG00071: 1.0102249 1.0600081 1.0797234 1.0869875 1.0869875 :EIG00076: 1.1075702 1.1075702 1.1827906 1.2506798 1.2506798 :EIG00081: 1.2673878 1.3575716 1.4378263 1.4616670 1.4616670 :EIG00086: 1.5271039 1.5308536 1.5705790 1.5767873 1.5767873 :EIG00091: 1.6784608 1.6784608 1.6931093 1.7609388 1.8689644 :EIG00096: 1.9086572 1.9086572 1.9480600 1.9673989 1.9673989 :EIG00101: 1.9685546 1.9909673 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370331 0.421641 2.00000000 :BAN00039: 39 0.378887 0.441371 2.00000000 :BAN00040: 40 0.401060 0.443193 2.00000000 :BAN00041: 41 0.413569 0.460394 2.00000000 :BAN00042: 42 0.442449 0.496460 2.00000000 :BAN00043: 43 0.452444 0.530137 2.00000000 :BAN00044: 44 0.460575 0.547941 1.98177931 :BAN00045: 45 0.496490 0.558972 1.93239249 :BAN00046: 46 0.498427 0.558972 1.90569276 :BAN00047: 47 0.516235 0.658534 0.09580904 :BAN00048: 48 0.519766 0.681914 0.08432640 :BAN00049: 49 0.595524 0.754808 0.00000000 :BAN00050: 50 0.595981 0.754808 0.00000000 :BAN00051: 51 0.744259 0.835038 0.00000000 :BAN00052: 52 0.783129 0.836252 0.00000000 :BAN00053: 53 0.821922 0.841647 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1995 0.0260 2.1175 4.3041 0.0000 1.3113 1.2920 1.1575 2.4386 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3596 0.3963 6.1277 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.958796 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5873 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.888207 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421370 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209024 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499059 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3255 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371204 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838248679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241794587 Ry :2S 001: 2S -59.165203583 Ry :2PP001: 2P* -50.867513846 Ry :2P 001: 2P -49.950082490 Ry :3S 001: 3S -5.833877283 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.847 0.000 0.000 -583.847 :1S 002: 1S -860.074083179 Ry :2S 002: 2S -108.206298894 Ry :2PP002: 2P* -96.562880521 Ry :2P 002: 2P -93.875592627 Ry :3S 002: 3S -12.963085557 Ry :3PP002: 3P* -9.052041970 Ry :3P 002: 3P -8.682989563 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545703124 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.978 0.000 0.000 -761.978 :1S 004: 1S -2844.675984568 Ry :2S 004: 2S -451.660156073 Ry :2PP004: 2P* -425.874463643 Ry :2P 004: 2P -395.509111012 Ry :3S 004: 3S -95.664962457 Ry :3PP004: 3P* -84.799005258 Ry :3P 004: 3P -78.880517266 Ry :3DD004: 3D* -59.858686151 Ry :3D 004: 3D -58.592526624 Ry :4S 004: 4S -18.370846033 Ry :4PP004: 4P* -14.374037225 Ry :4P 004: 4P -13.116275435 Ry :4DD004: 4D* -6.567859071 Ry :4D 004: 4D -6.349744247 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843033 0.000000 14883.130226 14888.973259 :RTO002: 2 39.260271 0.000000 34991.570656 35030.830927 :RTO003: 3 15.200714 0.000000 304.049933 319.250647 :RTO004: 4 321.194883 0.000000 350518.811749 350840.006632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236356 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213703 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234609 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213414 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001799 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000752 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000947 :DIS : CHARGE DISTANCE ( 0.0003298 for atom 1 spin 1) 0.0001699 :BIG check (qbig,qrms,qtot) 0.110D-03 0.140D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10941 DISTAN 0.562D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.494D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.264D+01 :INFO : Block 5 0.261D+01 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 1.4671 Expected 0.9670 Next 0.6517 All 1.4790 :INFO : Bounds 0.480D-01 0.200D+00 0.153D+00 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 1.467 PRED 0.967 NEXT 0.652 :INFO : DMIXM and Projections 0.480D-01 0.652D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.128D-03 ANGLE= 114.0 DEGREES :DIRB : |BROYD|= 0.596D-03 |PRATT|= 0.510D-03 ANGLE= 134.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234651 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213406 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.655 0.000 0.000 154.655 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.438 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.655 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.438000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE920:920. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85343 *10**21 V / m**2 V20 TOT/SRF= 0.73910 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42672 0.00000 0.00000 -0.42672 0.00000 0.00000 0.00000 -0.42672 0.00000 0.00000 -0.42672 0.00000 0.00000 0.00000 0.85343 0.00000 0.00000 0.85343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.92006 *10**21 V / m**2 V20 TOT/SRF= -1.66282 -0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96003 0.00000 0.00000 0.96003 0.00000 0.00000 0.00000 0.96003 0.00000 0.00000 0.96003 0.00000 0.00000 0.00000 -1.92006 0.00000 0.00000 -1.92006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07955 *10**21 V / m**2 V20 TOT/SRF= 0.93492 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53978 0.00000 0.00000 -0.53978 0.00000 0.00000 0.00000 -0.53978 0.00000 0.00000 -0.53978 0.00000 0.00000 0.00000 1.07955 0.00000 0.00000 1.07955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89493E-01 :EFG004: EFG = 3.38636 *10**21 V / m**2 V20 TOT/SRF= 2.93267 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69318 0.00000 0.00000 -1.69318 0.00000 0.00000 0.00000 -1.69318 0.00000 0.00000 -1.69318 0.00000 0.00000 0.00000 3.38636 0.00000 0.00000 3.38636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.501 0.000 0.000 738.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.495 0.000 0.000 883.495 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3977462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653025E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653025E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216009E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216009E-02 :DEN : DENSITY INTEGRALS = -19163.398991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28829 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04892 -0.28829 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33442 0.96920 -0.63479 v5,v5c,v5x 0.33442 0.96920 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449946 -3.3449946 -3.3408898 -3.3408898 -3.3351934 :EIG00006: -3.3343214 -1.9698841 -1.9696419 -1.9690706 -1.9690706 :EIG00011: -1.9690137 -1.9690137 -1.9688970 -1.9688771 -1.9680351 :EIG00016: -1.9679897 -1.7317896 -1.7151167 -0.7947033 -0.6966381 :EIG00021: -0.5456106 -0.5456106 -0.5190807 -0.5105456 -0.5105456 :EIG00026: -0.4260103 -0.2542699 -0.1730799 0.2467293 0.2830578 :EIG00031: 0.2856899 0.3035474 0.3035474 0.3386924 0.3386924 :EIG00036: 0.3439503 0.3946399 0.4135488 0.4135488 0.4140482 :EIG00041: 0.4140482 0.4920293 0.5301364 0.5306271 0.5574830 :EIG00046: 0.5574830 0.5725357 0.6798337 0.7548117 0.7548117 :EIG00051: 0.7580991 0.7831281 0.8341793 0.8355431 0.8365253 :EIG00056: 0.8476976 0.8476976 0.8567380 0.8567380 0.8585194 :EIG00061: 0.8619908 0.8664912 0.8664912 0.8738334 0.8823509 :EIG00066: 0.8823509 0.8997445 0.9360431 0.9628768 0.9929597 :EIG00071: 1.0102238 1.0600088 1.0797231 1.0869864 1.0869864 :EIG00076: 1.1075690 1.1075690 1.1827903 1.2506791 1.2506791 :EIG00081: 1.2673877 1.3575706 1.4378266 1.4616665 1.4616665 :EIG00086: 1.5271044 1.5308527 1.5705790 1.5767877 1.5767877 :EIG00091: 1.6784602 1.6784602 1.6931087 1.7609385 1.8689638 :EIG00096: 1.9086568 1.9086568 1.9480598 1.9673987 1.9673987 :EIG00101: 1.9685534 1.9909664 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370332 0.421641 2.00000000 :BAN00039: 39 0.378889 0.441376 2.00000000 :BAN00040: 40 0.401058 0.443198 2.00000000 :BAN00041: 41 0.413567 0.460398 2.00000000 :BAN00042: 42 0.442453 0.496468 2.00000000 :BAN00043: 43 0.452445 0.530139 2.00000000 :BAN00044: 44 0.460575 0.547946 1.98177783 :BAN00045: 45 0.496494 0.558977 1.93241738 :BAN00046: 46 0.498433 0.558977 1.90566475 :BAN00047: 47 0.516236 0.658536 0.09581820 :BAN00048: 48 0.519771 0.681915 0.08434039 :BAN00049: 49 0.595529 0.754812 0.00000000 :BAN00050: 50 0.595985 0.754812 0.00000000 :BAN00051: 51 0.744263 0.835037 0.00000000 :BAN00052: 52 0.783128 0.836250 0.00000000 :BAN00053: 53 0.821921 0.841645 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1995 0.0260 2.1175 4.3041 0.0000 1.3113 1.2921 1.1575 2.4386 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3596 0.3963 6.1276 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.962166 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5873 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.888301 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209012 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499065 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.371255 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838082611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241782733 Ry :2S 001: 2S -59.165191327 Ry :2PP001: 2P* -50.867501541 Ry :2P 001: 2P -49.950070193 Ry :3S 001: 3S -5.833869576 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.827 0.000 0.000 -583.827 :1S 002: 1S -860.074078771 Ry :2S 002: 2S -108.206294978 Ry :2PP002: 2P* -96.562876525 Ry :2P 002: 2P -93.875588644 Ry :3S 002: 3S -12.963082763 Ry :3PP002: 3P* -9.052039202 Ry :3P 002: 3P -8.682986824 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545706922 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.047 0.000 0.000 -762.047 :1S 004: 1S -2844.675985667 Ry :2S 004: 2S -451.660157373 Ry :2PP004: 2P* -425.874464894 Ry :2P 004: 2P -395.509112280 Ry :3S 004: 3S -95.664964210 Ry :3PP004: 3P* -84.799006992 Ry :3P 004: 3P -78.880519017 Ry :3DD004: 3D* -59.858687845 Ry :3D 004: 3D -58.592528325 Ry :4S 004: 4S -18.370847961 Ry :4PP004: 4P* -14.374039145 Ry :4P 004: 4P -13.116277348 Ry :4DD004: 4D* -6.567860952 Ry :4D 004: 4D -6.349746124 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843030 0.000000 14883.129919 14888.972949 :RTO002: 2 39.260246 0.000000 34991.570603 35030.830849 :RTO003: 3 15.200720 0.000000 304.049934 319.250654 :RTO004: 4 321.194933 0.000000 350518.811582 350840.006515 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236453 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213763 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234651 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213406 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003707 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000735 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000945 :DIS : CHARGE DISTANCE ( 0.0003707 for atom 1 spin 1) 0.0001814 :BIG check (qbig,qrms,qtot) 0.124D-03 0.153D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10933 DISTAN 0.576D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.353D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.498D+00 :INFO : Block 3 0.153D+01 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.244D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 1.0432 Expected 0.6517 Next 0.5041 All 1.0578 :INFO : Bounds 0.454D-01 0.200D+00 0.198D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 4.332 RED 1.043 PRED 0.652 NEXT 0.504 :INFO : DMIXM and Projections 0.454D-01 0.504D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.123D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.286D-02 |PRATT|= 0.510D-03 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233070 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213429 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965349 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.454991 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.674 0.000 0.000 154.674 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.448 0.000 0.000 121.448 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.674 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.448 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.448000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE921:921. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.87093 *10**21 V / m**2 V20 TOT/SRF= 0.75425 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43546 0.00000 0.00000 -0.43546 0.00000 0.00000 0.00000 -0.43546 0.00000 0.00000 -0.43546 0.00000 0.00000 0.00000 0.87093 0.00000 0.00000 0.87093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34399E+00 :EFG002: EFG = -1.90275 *10**21 V / m**2 V20 TOT/SRF= -1.64783 -0.02166 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95138 0.00000 0.00000 0.95138 0.00000 0.00000 0.00000 0.95138 0.00000 0.00000 0.95138 0.00000 0.00000 0.00000 -1.90275 0.00000 0.00000 -1.90275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07960 *10**21 V / m**2 V20 TOT/SRF= 0.93496 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 -0.53980 0.00000 0.00000 -0.53980 0.00000 0.00000 0.00000 1.07960 0.00000 0.00000 1.07960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.39207 *10**21 V / m**2 V20 TOT/SRF= 2.93762 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69603 0.00000 0.00000 -1.69603 0.00000 0.00000 0.00000 -1.69603 0.00000 0.00000 -1.69603 0.00000 0.00000 0.00000 3.39207 0.00000 0.00000 3.39207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.606 0.000 0.000 737.606 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 882.828 0.000 0.000 882.828 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652939E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652939E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215840E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215840E-02 :DEN : DENSITY INTEGRALS = -19163.403065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28823 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63660 0.19770 -0.83430 v5,v5c,v5x -1.04888 -0.28823 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33443 0.96922 -0.63479 v5,v5c,v5x 0.33443 0.96922 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449747 -3.3449747 -3.3408700 -3.3408700 -3.3352596 :EIG00006: -3.3343876 -1.9698572 -1.9696151 -1.9690488 -1.9690488 :EIG00011: -1.9689919 -1.9689919 -1.9688701 -1.9688502 -1.9680152 :EIG00016: -1.9679698 -1.7317801 -1.7151069 -0.7946986 -0.6966331 :EIG00021: -0.5456048 -0.5456048 -0.5190722 -0.5105393 -0.5105393 :EIG00026: -0.4260006 -0.2542444 -0.1730574 0.2467377 0.2830628 :EIG00031: 0.2856921 0.3035519 0.3035519 0.3386908 0.3386908 :EIG00036: 0.3439718 0.3946722 0.4135522 0.4135522 0.4140570 :EIG00041: 0.4140570 0.4919980 0.5301712 0.5306017 0.5574741 :EIG00046: 0.5574741 0.5725654 0.6798418 0.7548096 0.7548096 :EIG00051: 0.7580992 0.7831382 0.8341966 0.8355700 0.8365394 :EIG00056: 0.8477160 0.8477160 0.8567568 0.8567568 0.8585377 :EIG00061: 0.8620081 0.8665116 0.8665116 0.8738522 0.8823707 :EIG00066: 0.8823707 0.8997460 0.9360590 0.9628831 0.9929707 :EIG00071: 1.0102270 1.0600131 1.0797254 1.0870012 1.0870012 :EIG00076: 1.1075803 1.1075803 1.1827920 1.2506908 1.2506908 :EIG00081: 1.2673895 1.3575863 1.4378346 1.4616765 1.4616765 :EIG00086: 1.5271224 1.5308572 1.5705935 1.5767952 1.5767952 :EIG00091: 1.6784658 1.6784658 1.6931290 1.7609459 1.8689715 :EIG00096: 1.9086665 1.9086665 1.9480609 1.9674053 1.9674053 :EIG00101: 1.9685644 1.9909780 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370343 0.421661 2.00000000 :BAN00039: 39 0.378902 0.441365 2.00000000 :BAN00040: 40 0.401065 0.443188 2.00000000 :BAN00041: 41 0.413571 0.460409 2.00000000 :BAN00042: 42 0.442451 0.496436 2.00000000 :BAN00043: 43 0.452451 0.530174 2.00000000 :BAN00044: 44 0.460585 0.547926 1.98181900 :BAN00045: 45 0.496509 0.558970 1.93240757 :BAN00046: 46 0.498428 0.558970 1.90575816 :BAN00047: 47 0.516260 0.658538 0.09576217 :BAN00048: 48 0.519770 0.681924 0.08425309 :BAN00049: 49 0.595534 0.754810 0.00000000 :BAN00050: 50 0.595991 0.754810 0.00000000 :BAN00051: 51 0.744261 0.835053 0.00000000 :BAN00052: 52 0.783138 0.836268 0.00000000 :BAN00053: 53 0.821935 0.841663 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1996 0.0260 2.1175 4.3041 0.0000 1.3115 1.2918 1.1574 2.4390 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3596 0.3963 6.1278 0.4817 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.934454 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824336 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0179 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9688 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.889056 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.209044 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499043 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370656 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837320213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241833766 Ry :2S 001: 2S -59.165228083 Ry :2PP001: 2P* -50.867540492 Ry :2P 001: 2P -49.950108937 Ry :3S 001: 3S -5.833879686 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.366 0.000 0.000 -583.366 :1S 002: 1S -860.074069479 Ry :2S 002: 2S -108.206283684 Ry :2PP002: 2P* -96.562865765 Ry :2P 002: 2P -93.875577798 Ry :3S 002: 3S -12.963059900 Ry :3PP002: 3P* -9.052016203 Ry :3P 002: 3P -8.682963576 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545678493 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.402 0.000 0.000 -761.402 :1S 004: 1S -2844.675940819 Ry :2S 004: 2S -451.660113397 Ry :2PP004: 2P* -425.874420741 Ry :2P 004: 2P -395.509068189 Ry :3S 004: 3S -95.664922814 Ry :3PP004: 3P* -84.798965426 Ry :3P 004: 3P -78.880477698 Ry :3DD004: 3D* -59.858646002 Ry :3D 004: 3D -58.592486553 Ry :4S 004: 4S -18.370816824 Ry :4PP004: 4P* -14.374008614 Ry :4P 004: 4P -13.116247605 Ry :4DD004: 4D* -6.567832934 Ry :4D 004: 4D -6.349718380 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843035 0.000000 14883.131126 14888.974160 :RTO002: 2 39.259720 0.000000 34991.569759 35030.829480 :RTO003: 3 15.200657 0.000000 304.049906 319.250563 :RTO004: 4 321.194010 0.000000 350518.812419 350840.006428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233070 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213429 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965349 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001203 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001315 :DIS : CHARGE DISTANCE ( 0.0002536 for atom 1 spin 1) 0.0001543 :BIG check (qbig,qrms,qtot) 0.845D-04 0.116D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10994 DISTAN 0.536D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.222D+01 :INFO : Block 5 0.212D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.8416 Expected 0.5041 Next 0.6260 All 0.7553 :INFO : Bounds 0.601D-01 0.200D+00 0.160D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.239 RED 0.842 PRED 0.504 NEXT 0.626 :INFO : DMIXM and Projections 0.601D-01 0.626D+00 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.149D-03 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.822D-03 |PRATT|= 0.509D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213445 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.240 0.000 0.000 154.240 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.426 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.240 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.240000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.426000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE922:922. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.87289 *10**21 V / m**2 V20 TOT/SRF= 0.75595 -0.03417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43645 0.00000 0.00000 -0.43645 0.00000 0.00000 0.00000 -0.43645 0.00000 0.00000 -0.43645 0.00000 0.00000 0.00000 0.87289 0.00000 0.00000 0.87289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34400E+00 :EFG002: EFG = -1.90458 *10**21 V / m**2 V20 TOT/SRF= -1.64941 -0.02167 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95229 0.00000 0.00000 0.95229 0.00000 0.00000 0.00000 0.95229 0.00000 0.00000 0.95229 0.00000 0.00000 0.00000 -1.90458 0.00000 0.00000 -1.90458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07944 *10**21 V / m**2 V20 TOT/SRF= 0.93483 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07944 0.00000 0.00000 1.07944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.39471 *10**21 V / m**2 V20 TOT/SRF= 2.93991 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69736 0.00000 0.00000 -1.69736 0.00000 0.00000 0.00000 -1.69736 0.00000 0.00000 -1.69736 0.00000 0.00000 0.00000 3.39471 0.00000 0.00000 3.39471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 737.670 0.000 0.000 737.670 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.290 0.000 0.000 883.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3588028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653109E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215802E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215802E-02 :DEN : DENSITY INTEGRALS = -19163.403745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28822 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04887 -0.28822 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33442 0.96922 -0.63479 v5,v5c,v5x 0.33442 0.96922 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449709 -3.3449709 -3.3408662 -3.3408662 -3.3352619 :EIG00006: -3.3343899 -1.9698321 -1.9695900 -1.9690230 -1.9690230 :EIG00011: -1.9689661 -1.9689661 -1.9688452 -1.9688253 -1.9679892 :EIG00016: -1.9679438 -1.7317883 -1.7151149 -0.7947095 -0.6966458 :EIG00021: -0.5456133 -0.5456133 -0.5190795 -0.5105474 -0.5105474 :EIG00026: -0.4260082 -0.2542361 -0.1730475 0.2467327 0.2830685 :EIG00031: 0.2856809 0.3035411 0.3035411 0.3386932 0.3386932 :EIG00036: 0.3439736 0.3946777 0.4135416 0.4135416 0.4140625 :EIG00041: 0.4140625 0.4919991 0.5301773 0.5306034 0.5574763 :EIG00046: 0.5574763 0.5725696 0.6798434 0.7548132 0.7548132 :EIG00051: 0.7580950 0.7831332 0.8341872 0.8355758 0.8365413 :EIG00056: 0.8477078 0.8477078 0.8567497 0.8567497 0.8585307 :EIG00061: 0.8620038 0.8665041 0.8665041 0.8738450 0.8823623 :EIG00066: 0.8823623 0.8997395 0.9360529 0.9628770 0.9929664 :EIG00071: 1.0102195 1.0600114 1.0797225 1.0870005 1.0870005 :EIG00076: 1.1075762 1.1075762 1.1827907 1.2506901 1.2506901 :EIG00081: 1.2673855 1.3575855 1.4378378 1.4616763 1.4616763 :EIG00086: 1.5271268 1.5308592 1.5705981 1.5767946 1.5767946 :EIG00091: 1.6784631 1.6784631 1.6931363 1.7609439 1.8689739 :EIG00096: 1.9086674 1.9086674 1.9480547 1.9674056 1.9674056 :EIG00101: 1.9685622 1.9909725 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370346 0.421666 2.00000000 :BAN00039: 39 0.378908 0.441367 2.00000000 :BAN00040: 40 0.401054 0.443190 2.00000000 :BAN00041: 41 0.413560 0.460413 2.00000000 :BAN00042: 42 0.442453 0.496437 2.00000000 :BAN00043: 43 0.452454 0.530180 2.00000000 :BAN00044: 44 0.460588 0.547928 1.98182336 :BAN00045: 45 0.496514 0.558972 1.93241318 :BAN00046: 46 0.498430 0.558972 1.90576841 :BAN00047: 47 0.516265 0.658541 0.09576256 :BAN00048: 48 0.519772 0.681926 0.08424986 :BAN00049: 49 0.595537 0.754813 0.00000000 :BAN00050: 50 0.595994 0.754813 0.00000000 :BAN00051: 51 0.744264 0.835045 0.00000000 :BAN00052: 52 0.783133 0.836259 0.00000000 :BAN00053: 53 0.821929 0.841654 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04199 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3115 1.2918 1.1574 2.4390 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3596 0.3963 6.1278 0.4817 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.932556 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0179 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9688 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.888846 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208951 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499049 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.370937 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836959640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241840562 Ry :2S 001: 2S -59.165234222 Ry :2PP001: 2P* -50.867546880 Ry :2P 001: 2P -49.950115296 Ry :3S 001: 3S -5.833878249 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.441 0.000 0.000 -583.441 :1S 002: 1S -860.074027099 Ry :2S 002: 2S -108.206245455 Ry :2PP002: 2P* -96.562826721 Ry :2P 002: 2P -93.875538863 Ry :3S 002: 3S -12.963033332 Ry :3PP002: 3P* -9.051989795 Ry :3P 002: 3P -8.682937408 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545692609 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 761.809 0.000 0.000 -761.809 :1S 004: 1S -2844.675947724 Ry :2S 004: 2S -451.660120776 Ry :2PP004: 2P* -425.874428020 Ry :2P 004: 2P -395.509075500 Ry :3S 004: 3S -95.664930725 Ry :3PP004: 3P* -84.798973309 Ry :3P 004: 3P -78.880485601 Ry :3DD004: 3D* -59.858653853 Ry :3D 004: 3D -58.592494415 Ry :4S 004: 4S -18.370824792 Ry :4PP004: 4P* -14.374016566 Ry :4P 004: 4P -13.116255545 Ry :4DD004: 4D* -6.567840860 Ry :4D 004: 4D -6.349726304 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843036 0.000000 14883.132183 14888.975219 :RTO002: 2 39.259384 0.000000 34991.569832 35030.829216 :RTO003: 3 15.200666 0.000000 304.049913 319.250579 :RTO004: 4 321.193997 0.000000 350518.814359 350840.008356 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4154361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213721 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213445 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000846 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001333 :DIS : CHARGE DISTANCE ( 0.0002545 for atom 1 spin 1) 0.0001445 :BIG check (qbig,qrms,qtot) 0.848D-04 0.112D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10998 DISTAN 0.488D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.240D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.203D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9128 Expected 0.6260 Next 0.5850 All 0.9139 :INFO : Bounds 0.658D-01 0.200D+00 0.171D+00 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 4.153 RED 0.913 PRED 0.626 NEXT 0.585 :INFO : DMIXM and Projections 0.658D-01 0.585D+00 :DIRP : |BROYD|= 0.142D-02 |PRATT|= 0.145D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.259D-02 |PRATT|= 0.508D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.229 0.000 0.000 154.229 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.481 0.000 0.000 121.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.229 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.229000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.481000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE923:923. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.87541 *10**21 V / m**2 V20 TOT/SRF= 0.75813 -0.03418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43771 0.00000 0.00000 -0.43771 0.00000 0.00000 0.00000 -0.43771 0.00000 0.00000 -0.43771 0.00000 0.00000 0.00000 0.87541 0.00000 0.00000 0.87541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34402E+00 :EFG002: EFG = -1.91688 *10**21 V / m**2 V20 TOT/SRF= -1.66007 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95844 0.00000 0.00000 0.95844 0.00000 0.00000 0.00000 0.95844 0.00000 0.00000 0.95844 0.00000 0.00000 0.00000 -1.91688 0.00000 0.00000 -1.91688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07879 *10**21 V / m**2 V20 TOT/SRF= 0.93426 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53940 0.00000 0.00000 -0.53940 0.00000 0.00000 0.00000 -0.53940 0.00000 0.00000 -0.53940 0.00000 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89460E-01 :EFG004: EFG = 3.40348 *10**21 V / m**2 V20 TOT/SRF= 2.94750 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.70174 0.00000 0.00000 -1.70174 0.00000 0.00000 0.00000 -1.70174 0.00000 0.00000 -1.70174 0.00000 0.00000 0.00000 3.40348 0.00000 0.00000 3.40348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.413 0.000 0.000 738.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.800 0.000 0.000 884.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3992767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653796E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215713E-02 :DEN : DENSITY INTEGRALS = -19163.404857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28825 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04887 -0.28825 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33441 0.96920 -0.63480 v5,v5c,v5x 0.33441 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449777 -3.3449777 -3.3408731 -3.3408731 -3.3352682 :EIG00006: -3.3343962 -1.9697643 -1.9695221 -1.9689508 -1.9689508 :EIG00011: -1.9688939 -1.9688939 -1.9687777 -1.9687577 -1.9679157 :EIG00016: -1.9678703 -1.7318088 -1.7151349 -0.7947336 -0.6966732 :EIG00021: -0.5456332 -0.5456332 -0.5190983 -0.5105664 -0.5105664 :EIG00026: -0.4260276 -0.2542244 -0.1730286 0.2467202 0.2830783 :EIG00031: 0.2856573 0.3035167 0.3035167 0.3386912 0.3386912 :EIG00036: 0.3439689 0.3946716 0.4135171 0.4135171 0.4140668 :EIG00041: 0.4140668 0.4919967 0.5301736 0.5306050 0.5574723 :EIG00046: 0.5574723 0.5725600 0.6798465 0.7548182 0.7548182 :EIG00051: 0.7580814 0.7831179 0.8341618 0.8355793 0.8365419 :EIG00056: 0.8476849 0.8476849 0.8567295 0.8567295 0.8585111 :EIG00061: 0.8619904 0.8664824 0.8664824 0.8738248 0.8823384 :EIG00066: 0.8823384 0.8997256 0.9360329 0.9628620 0.9929520 :EIG00071: 1.0102028 1.0600003 1.0797165 1.0869934 1.0869934 :EIG00076: 1.1075623 1.1075623 1.1827903 1.2506854 1.2506854 :EIG00081: 1.2673738 1.3575750 1.4378415 1.4616710 1.4616710 :EIG00086: 1.5271241 1.5308702 1.5705973 1.5767855 1.5767855 :EIG00091: 1.6784577 1.6784577 1.6931450 1.7609318 1.8689792 :EIG00096: 1.9086640 1.9086640 1.9480338 1.9673994 1.9673994 :EIG00101: 1.9685519 1.9909538 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370347 0.421670 2.00000000 :BAN00039: 39 0.378911 0.441364 2.00000000 :BAN00040: 40 0.401030 0.443184 2.00000000 :BAN00041: 41 0.413535 0.460406 2.00000000 :BAN00042: 42 0.442447 0.496435 2.00000000 :BAN00043: 43 0.452458 0.530176 2.00000000 :BAN00044: 44 0.460593 0.547930 1.98181438 :BAN00045: 45 0.496509 0.558967 1.93242188 :BAN00046: 46 0.498426 0.558967 1.90575689 :BAN00047: 47 0.516262 0.658542 0.09576361 :BAN00048: 48 0.519768 0.681929 0.08424486 :BAN00049: 49 0.595531 0.754818 0.00000000 :BAN00050: 50 0.595987 0.754818 0.00000000 :BAN00051: 51 0.744267 0.835024 0.00000000 :BAN00052: 52 0.783118 0.836234 0.00000000 :BAN00053: 53 0.821910 0.841632 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3115 1.2918 1.1574 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2370 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3596 0.3963 6.1279 0.4817 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.932673 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599710.0179 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1958 0.0126 -0.3742 9.9609 -1.9687 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.887411 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421401 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208702 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499062 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372373 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836264826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241863070 Ry :2S 001: 2S -59.165258063 Ry :2PP001: 2P* -50.867570971 Ry :2P 001: 2P -49.950139345 Ry :3S 001: 3S -5.833885585 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.974 0.000 0.000 -583.974 :1S 002: 1S -860.073897402 Ry :2S 002: 2S -108.206129964 Ry :2PP002: 2P* -96.562708402 Ry :2P 002: 2P -93.875420926 Ry :3S 002: 3S -12.962958896 Ry :3PP002: 3P* -9.051915917 Ry :3P 002: 3P -8.682864382 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545727941 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.173 0.000 0.000 -763.173 :1S 004: 1S -2844.675975140 Ry :2S 004: 2S -451.660149419 Ry :2PP004: 2P* -425.874456400 Ry :2P 004: 2P -395.509103962 Ry :3S 004: 3S -95.664960020 Ry :3PP004: 3P* -84.799002576 Ry :3P 004: 3P -78.880514841 Ry :3DD004: 3D* -59.858683133 Ry :3D 004: 3D -58.592523703 Ry :4S 004: 4S -18.370850736 Ry :4PP004: 4P* -14.374042260 Ry :4P 004: 4P -13.116280941 Ry :4DD004: 4D* -6.567865684 Ry :4D 004: 4D -6.349751032 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843129 0.000000 14883.135734 14888.978863 :RTO002: 2 39.258486 0.000000 34991.570542 35030.829027 :RTO003: 3 15.200690 0.000000 304.049943 319.250633 :RTO004: 4 321.194129 0.000000 350518.821713 350840.015842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467733 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234412 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4214006 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213559 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000828 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001267 :DIS : CHARGE DISTANCE ( 0.0002598 for atom 1 spin 1) 0.0001403 :BIG check (qbig,qrms,qtot) 0.866D-04 0.111D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11000 DISTAN 0.387D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.184D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.523D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.191D+01 :INFO : Block 5 0.170D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.7795 Expected 0.5850 Next 0.7601 All 0.7687 :INFO : Bounds 0.856D-01 0.200D+00 0.132D+00 0.856D-01 :DIRM : MEMORY 8/8 RESCALE 4.061 RED 0.780 PRED 0.585 NEXT 0.760 :INFO : DMIXM and Projections 0.856D-01 0.760D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.146D-03 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.507D-03 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230423 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965433 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455053 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.439 0.000 0.000 154.439 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.627 0.000 0.000 121.627 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.439 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.627 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.439000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.627000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE924:924. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.87571 *10**21 V / m**2 V20 TOT/SRF= 0.75839 -0.03419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43786 0.00000 0.00000 -0.43786 0.00000 0.00000 0.00000 -0.43786 0.00000 0.00000 -0.43786 0.00000 0.00000 0.00000 0.87571 0.00000 0.00000 0.87571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34402E+00 :EFG002: EFG = -1.91806 *10**21 V / m**2 V20 TOT/SRF= -1.66109 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95903 0.00000 0.00000 0.95903 0.00000 0.00000 0.00000 0.95903 0.00000 0.00000 0.95903 0.00000 0.00000 0.00000 -1.91806 0.00000 0.00000 -1.91806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63866E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07873 0.00000 0.00000 1.07873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89469E-01 :EFG004: EFG = 3.40384 *10**21 V / m**2 V20 TOT/SRF= 2.94781 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.70192 0.00000 0.00000 -1.70192 0.00000 0.00000 0.00000 -1.70192 0.00000 0.00000 -1.70192 0.00000 0.00000 0.00000 3.40384 0.00000 0.00000 3.40384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.660 0.000 0.000 738.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.593 0.000 0.000 884.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653844E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653844E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215721E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215721E-02 :DEN : DENSITY INTEGRALS = -19163.404338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19769 -0.28826 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63661 0.19769 -0.83430 v5,v5c,v5x -1.04888 -0.28826 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9750 E(BOTTOM)= -2.030 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449845 -3.3449845 -3.3408798 -3.3408798 -3.3352752 :EIG00006: -3.3344032 -1.9697791 -1.9695369 -1.9689651 -1.9689651 :EIG00011: -1.9689082 -1.9689082 -1.9687925 -1.9687725 -1.9679298 :EIG00016: -1.9678844 -1.7318012 -1.7151276 -0.7947228 -0.6966603 :EIG00021: -0.5456249 -0.5456249 -0.5190920 -0.5105585 -0.5105585 :EIG00026: -0.4260208 -0.2542342 -0.1730381 0.2467255 0.2830716 :EIG00031: 0.2856687 0.3035271 0.3035271 0.3386839 0.3386839 :EIG00036: 0.3439656 0.3946617 0.4135268 0.4135268 0.4140574 :EIG00041: 0.4140574 0.4919887 0.5301656 0.5305991 0.5574640 :EIG00046: 0.5574640 0.5725518 0.6798457 0.7548127 0.7548127 :EIG00051: 0.7580824 0.7831207 0.8341698 0.8355732 0.8365393 :EIG00056: 0.8476917 0.8476917 0.8567352 0.8567352 0.8585171 :EIG00061: 0.8619942 0.8664883 0.8664883 0.8738310 0.8823452 :EIG00066: 0.8823452 0.8997326 0.9360364 0.9628676 0.9929537 :EIG00071: 1.0102105 1.0599978 1.0797194 1.0869925 1.0869925 :EIG00076: 1.1075645 1.1075645 1.1827939 1.2506854 1.2506854 :EIG00081: 1.2673758 1.3575723 1.4378375 1.4616705 1.4616705 :EIG00086: 1.5271160 1.5308742 1.5705892 1.5767817 1.5767817 :EIG00091: 1.6784613 1.6784613 1.6931372 1.7609296 1.8689781 :EIG00096: 1.9086608 1.9086608 1.9480346 1.9673992 1.9673992 :EIG00101: 1.9685525 1.9909566 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370343 0.421662 2.00000000 :BAN00039: 39 0.378901 0.441357 2.00000000 :BAN00040: 40 0.401040 0.443176 2.00000000 :BAN00041: 41 0.413545 0.460397 2.00000000 :BAN00042: 42 0.442439 0.496427 2.00000000 :BAN00043: 43 0.452455 0.530168 2.00000000 :BAN00044: 44 0.460589 0.547925 1.98181182 :BAN00045: 45 0.496501 0.558959 1.93242745 :BAN00046: 46 0.498418 0.558959 1.90575587 :BAN00047: 47 0.516255 0.658538 0.09576246 :BAN00048: 48 0.519760 0.681927 0.08424241 :BAN00049: 49 0.595523 0.754813 0.00000000 :BAN00050: 50 0.595979 0.754813 0.00000000 :BAN00051: 51 0.744263 0.835030 0.00000000 :BAN00052: 52 0.783121 0.836242 0.00000000 :BAN00053: 53 0.821914 0.841639 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04198 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1175 4.3041 0.0000 1.3115 1.2918 1.1574 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3812 0.3596 0.3963 6.1279 0.4817 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.932347 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0179 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1958 0.0126 -0.3742 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3955 0.0571 0.4686 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.887166 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3737 4.3257 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208760 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499054 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372577 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.836573303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241861747 Ry :2S 001: 2S -59.165258103 Ry :2PP001: 2P* -50.867570735 Ry :2P 001: 2P -49.950139136 Ry :3S 001: 3S -5.833891973 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.104 0.000 0.000 -584.104 :1S 002: 1S -860.073916526 Ry :2S 002: 2S -108.206147965 Ry :2PP002: 2P* -96.562726612 Ry :2P 002: 2P -93.875439109 Ry :3S 002: 3S -12.962973668 Ry :3PP002: 3P* -9.051930640 Ry :3P 002: 3P -8.682879037 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715645 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.009 0.000 0.000 -763.009 :1S 004: 1S -2844.675973497 Ry :2S 004: 2S -451.660147271 Ry :2PP004: 2P* -425.874454361 Ry :2P 004: 2P -395.509101884 Ry :3S 004: 3S -95.664956730 Ry :3PP004: 3P* -84.798999347 Ry :3P 004: 3P -78.880511541 Ry :3DD004: 3D* -59.858680010 Ry :3D 004: 3D -58.592520558 Ry :4S 004: 4S -18.370845490 Ry :4PP004: 4P* -14.374036930 Ry :4P 004: 4P -13.116275493 Ry :4DD004: 4D* -6.567860015 Ry :4D 004: 4D -6.349745326 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843187 0.000000 14883.135715 14888.978902 :RTO002: 2 39.258665 0.000000 34991.570799 35030.829465 :RTO003: 3 15.200680 0.000000 304.049946 319.250626 :RTO004: 4 321.194150 0.000000 350518.822263 350840.016413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468029 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213836 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230423 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965433 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000799 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000796 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001209 :DIS : CHARGE DISTANCE ( 0.0002349 for atom 1 spin 1) 0.0001288 :BIG check (qbig,qrms,qtot) 0.783D-04 0.102D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10999 DISTAN 0.379D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.178D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.180D+01 :INFO : Block 5 0.156D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.9739 Expected 0.7601 Next 0.5092 All 0.9686 :INFO : Bounds 0.883D-01 0.200D+00 0.196D+00 0.883D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 0.974 PRED 0.760 NEXT 0.509 :INFO : DMIXM and Projections 0.883D-01 0.509D+00 :DIRP : |BROYD|= 0.675D-03 |PRATT|= 0.145D-03 ANGLE= 73.7 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.507D-03 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213683 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965386 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.556 0.000 0.000 154.556 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.584 0.000 0.000 121.584 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.556 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.584 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.556000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.584000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE925:925. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.87872 *10**21 V / m**2 V20 TOT/SRF= 0.76099 -0.03423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43936 0.00000 0.00000 -0.43936 0.00000 0.00000 0.00000 -0.43936 0.00000 0.00000 -0.43936 0.00000 0.00000 0.00000 0.87872 0.00000 0.00000 0.87872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.92551 *10**21 V / m**2 V20 TOT/SRF= -1.66754 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96275 0.00000 0.00000 0.96275 0.00000 0.00000 0.00000 0.96275 0.00000 0.00000 0.96275 0.00000 0.00000 0.00000 -1.92551 0.00000 0.00000 -1.92551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63871E+00 :EFG003: EFG = 1.07854 *10**21 V / m**2 V20 TOT/SRF= 0.93405 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53927 0.00000 0.00000 -0.53927 0.00000 0.00000 0.00000 -0.53927 0.00000 0.00000 -0.53927 0.00000 0.00000 0.00000 1.07854 0.00000 0.00000 1.07854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89502E-01 :EFG004: EFG = 3.40324 *10**21 V / m**2 V20 TOT/SRF= 2.94729 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.70162 0.00000 0.00000 -1.70162 0.00000 0.00000 0.00000 -1.70162 0.00000 0.00000 -1.70162 0.00000 0.00000 0.00000 3.40324 0.00000 0.00000 3.40324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.122 0.000 0.000 740.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.096 0.000 0.000 884.096 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3997332E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3997332E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654164E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215809E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215809E-02 :DEN : DENSITY INTEGRALS = -19163.397545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04894 -0.28833 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449999 -3.3449999 -3.3408951 -3.3408951 -3.3352898 :EIG00006: -3.3344177 -1.9698735 -1.9696313 -1.9690558 -1.9690558 :EIG00011: -1.9689989 -1.9689989 -1.9688870 -1.9688671 -1.9680194 :EIG00016: -1.9679739 -1.7317786 -1.7151061 -0.7946858 -0.6966168 :EIG00021: -0.5455974 -0.5455974 -0.5190719 -0.5105329 -0.5105329 :EIG00026: -0.4260008 -0.2542875 -0.1730912 0.2467426 0.2830412 :EIG00031: 0.2857085 0.3035628 0.3035628 0.3386530 0.3386530 :EIG00036: 0.3439511 0.3946279 0.4135595 0.4135595 0.4140140 :EIG00041: 0.4140140 0.4919665 0.5301430 0.5305824 0.5574342 :EIG00046: 0.5574342 0.5725278 0.6798370 0.7547871 0.7547871 :EIG00051: 0.7580826 0.7831225 0.8341878 0.8355489 0.8365212 :EIG00056: 0.8477029 0.8477029 0.8567426 0.8567426 0.8585256 :EIG00061: 0.8619965 0.8664954 0.8664954 0.8738403 0.8823551 :EIG00066: 0.8823551 0.8997573 0.9360368 0.9628850 0.9929496 :EIG00071: 1.0102374 1.0599851 1.0797261 1.0869837 1.0869837 :EIG00076: 1.1075667 1.1075667 1.1828073 1.2506785 1.2506785 :EIG00081: 1.2673793 1.3575572 1.4378164 1.4616649 1.4616649 :EIG00086: 1.5270807 1.5308896 1.5705516 1.5767639 1.5767639 :EIG00091: 1.6784706 1.6784706 1.6931042 1.7609177 1.8689720 :EIG00096: 1.9086448 1.9086448 1.9480343 1.9673998 1.9673998 :EIG00101: 1.9685512 1.9909641 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370325 0.421628 2.00000000 :BAN00039: 39 0.378857 0.441332 2.00000000 :BAN00040: 40 0.401073 0.443146 2.00000000 :BAN00041: 41 0.413578 0.460367 2.00000000 :BAN00042: 42 0.442409 0.496405 2.00000000 :BAN00043: 43 0.452439 0.530145 2.00000000 :BAN00044: 44 0.460571 0.547910 1.98179985 :BAN00045: 45 0.496476 0.558930 1.93244519 :BAN00046: 46 0.498394 0.558930 1.90575118 :BAN00047: 47 0.516232 0.658519 0.09576173 :BAN00048: 48 0.519737 0.681916 0.08424205 :BAN00049: 49 0.595498 0.754787 0.00000000 :BAN00050: 50 0.595954 0.754787 0.00000000 :BAN00051: 51 0.744240 0.835043 0.00000000 :BAN00052: 52 0.783123 0.836256 0.00000000 :BAN00053: 53 0.821919 0.841652 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3115 1.2917 1.1574 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1278 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.931556 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886337 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208923 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499032 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373452 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838574569 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241809297 Ry :2S 001: 2S -59.165227324 Ry :2PP001: 2P* -50.867536681 Ry :2P 001: 2P -49.950105379 Ry :3S 001: 3S -5.833904712 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.944 0.000 0.000 -584.944 :1S 002: 1S -860.074030367 Ry :2S 002: 2S -108.206255298 Ry :2PP002: 2P* -96.562834968 Ry :2P 002: 2P -93.875547335 Ry :3S 002: 3S -12.963068052 Ry :3PP002: 3P* -9.052024738 Ry :3P 002: 3P -8.682972837 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545698613 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.683 0.000 0.000 -762.683 :1S 004: 1S -2844.676015683 Ry :2S 004: 2S -451.660184667 Ry :2PP004: 2P* -425.874492813 Ry :2P 004: 2P -395.509139960 Ry :3S 004: 3S -95.664983094 Ry :3PP004: 3P* -84.799026299 Ry :3P 004: 3P -78.880537796 Ry :3DD004: 3D* -59.858707996 Ry :3D 004: 3D -58.592548320 Ry :4S 004: 4S -18.370851468 Ry :4PP004: 4P* -14.374041973 Ry :4P 004: 4P -13.116279250 Ry :4DD004: 4D* -6.567861245 Ry :4D 004: 4D -6.349746131 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843359 0.000000 14883.135793 14888.979153 :RTO002: 2 39.259928 0.000000 34991.572941 35030.832869 :RTO003: 3 15.200712 0.000000 304.049992 319.250704 :RTO004: 4 321.194946 0.000000 350518.825174 350840.020120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213407 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213683 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965386 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000814 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0002112 for atom 1 spin 1) 0.0001021 :BIG check (qbig,qrms,qtot) 0.704D-04 0.853D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10986 DISTAN 0.357D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.135D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.539D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.172D+01 :INFO : Block 5 0.149D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 0.8545 Expected 0.5092 Next 0.5143 All 0.7727 :INFO : Bounds 0.114D+00 0.200D+00 0.194D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.828 RED 0.854 PRED 0.509 NEXT 0.514 :INFO : DMIXM and Projections 0.114D+00 0.514D+00 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.170D-03 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.933D-03 |PRATT|= 0.505D-03 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232043 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213635 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.178 0.000 0.000 155.178 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.413 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.178 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.178000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.413000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE926:926. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.88053 *10**21 V / m**2 V20 TOT/SRF= 0.76256 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44027 0.00000 0.00000 -0.44027 0.00000 0.00000 0.00000 -0.44027 0.00000 0.00000 -0.44027 0.00000 0.00000 0.00000 0.88053 0.00000 0.00000 0.88053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92564 *10**21 V / m**2 V20 TOT/SRF= -1.66765 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96282 0.00000 0.00000 0.96282 0.00000 0.00000 0.00000 0.96282 0.00000 0.00000 0.96282 0.00000 0.00000 0.00000 -1.92564 0.00000 0.00000 -1.92564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07867 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07867 0.00000 0.00000 1.07867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89508E-01 :EFG004: EFG = 3.40066 *10**21 V / m**2 V20 TOT/SRF= 2.94505 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.70033 0.00000 0.00000 -1.70033 0.00000 0.00000 0.00000 -1.70033 0.00000 0.00000 -1.70033 0.00000 0.00000 0.00000 3.40066 0.00000 0.00000 3.40066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.362 0.000 0.000 740.362 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.171 0.000 0.000 884.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3996503E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3996503E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654181E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654181E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215862E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215862E-02 :DEN : DENSITY INTEGRALS = -19163.393575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04894 -0.28834 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63481 v5,v5c,v5x 0.33439 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450039 -3.3450039 -3.3408990 -3.3408990 -3.3352956 :EIG00006: -3.3344236 -1.9699040 -1.9696618 -1.9690858 -1.9690858 :EIG00011: -1.9690289 -1.9690289 -1.9689176 -1.9688977 -1.9680492 :EIG00016: -1.9680038 -1.7317803 -1.7151080 -0.7946855 -0.6966169 :EIG00021: -0.5455974 -0.5455974 -0.5190722 -0.5105333 -0.5105333 :EIG00026: -0.4260023 -0.2542991 -0.1731043 0.2467417 0.2830348 :EIG00031: 0.2857093 0.3035634 0.3035634 0.3386461 0.3386461 :EIG00036: 0.3439475 0.3946229 0.4135587 0.4135587 0.4140049 :EIG00041: 0.4140049 0.4919625 0.5301394 0.5305784 0.5574282 :EIG00046: 0.5574282 0.5725235 0.6798324 0.7547790 0.7547790 :EIG00051: 0.7580803 0.7831181 0.8341820 0.8355443 0.8365160 :EIG00056: 0.8476953 0.8476953 0.8567351 0.8567351 0.8585179 :EIG00061: 0.8619894 0.8664872 0.8664872 0.8738327 0.8823466 :EIG00066: 0.8823466 0.8997582 0.9360292 0.9628843 0.9929434 :EIG00071: 1.0102380 1.0599822 1.0797239 1.0869806 1.0869806 :EIG00076: 1.1075644 1.1075644 1.1828068 1.2506740 1.2506740 :EIG00081: 1.2673769 1.3575551 1.4378115 1.4616621 1.4616621 :EIG00086: 1.5270734 1.5308884 1.5705441 1.5767612 1.5767612 :EIG00091: 1.6784683 1.6784683 1.6930990 1.7609159 1.8689698 :EIG00096: 1.9086417 1.9086417 1.9480342 1.9673969 1.9673969 :EIG00101: 1.9685494 1.9909631 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370320 0.421626 2.00000000 :BAN00039: 39 0.378849 0.441327 2.00000000 :BAN00040: 40 0.401072 0.443141 2.00000000 :BAN00041: 41 0.413578 0.460362 2.00000000 :BAN00042: 42 0.442405 0.496401 2.00000000 :BAN00043: 43 0.452433 0.530142 2.00000000 :BAN00044: 44 0.460565 0.547905 1.98179919 :BAN00045: 45 0.496471 0.558924 1.93244767 :BAN00046: 46 0.498389 0.558924 1.90575316 :BAN00047: 47 0.516228 0.658513 0.09576014 :BAN00048: 48 0.519732 0.681911 0.08423984 :BAN00049: 49 0.595493 0.754779 0.00000000 :BAN00050: 50 0.595949 0.754779 0.00000000 :BAN00051: 51 0.744232 0.835037 0.00000000 :BAN00052: 52 0.783118 0.836250 0.00000000 :BAN00053: 53 0.821913 0.841646 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3115 1.2917 1.1574 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1278 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.930615 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886199 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208917 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499030 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373408 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839438596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241793044 Ry :2S 001: 2S -59.165222352 Ry :2PP001: 2P* -50.867530232 Ry :2P 001: 2P -49.950099065 Ry :3S 001: 3S -5.833909336 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.106 0.000 0.000 -585.106 :1S 002: 1S -860.074068523 Ry :2S 002: 2S -108.206290579 Ry :2PP002: 2P* -96.562870667 Ry :2P 002: 2P -93.875582981 Ry :3S 002: 3S -12.963099253 Ry :3PP002: 3P* -9.052055824 Ry :3P 002: 3P -8.683003823 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545715087 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.780 0.000 0.000 -762.780 :1S 004: 1S -2844.676046128 Ry :2S 004: 2S -451.660213137 Ry :2PP004: 2P* -425.874521720 Ry :2P 004: 2P -395.509168713 Ry :3S 004: 3S -95.665007132 Ry :3PP004: 3P* -84.799050577 Ry :3P 004: 3P -78.880561789 Ry :3DD004: 3D* -59.858732688 Ry :3D 004: 3D -58.592572920 Ry :4S 004: 4S -18.370866919 Ry :4PP004: 4P* -14.374057013 Ry :4P 004: 4P -13.116293729 Ry :4DD004: 4D* -6.567874576 Ry :4D 004: 4D -6.349759273 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843337 0.000000 14883.135667 14888.979004 :RTO002: 2 39.260376 0.000000 34991.573727 35030.834103 :RTO003: 3 15.200757 0.000000 304.050012 319.250769 :RTO004: 4 321.195422 0.000000 350518.824633 350840.020055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467781 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213495 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232043 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213635 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001452 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000481 :DIS : CHARGE DISTANCE ( 0.0002163 for atom 1 spin 1) 0.0001065 :BIG check (qbig,qrms,qtot) 0.721D-04 0.938D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10983 DISTAN 0.337D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.118D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.172D+01 :INFO : Block 5 0.145D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.9091 Expected 0.5143 Next 0.4348 All 0.8807 :INFO : Bounds 0.130D+00 0.200D+00 0.230D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 3.678 RED 0.909 PRED 0.514 NEXT 0.435 :INFO : DMIXM and Projections 0.130D+00 0.435D+00 :DIRP : |BROYD|= 0.292D-03 |PRATT|= 0.175D-03 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.571D-03 |PRATT|= 0.503D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.256 0.000 0.000 155.256 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.391 0.000 0.000 121.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.256 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.256000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.391000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE927:927. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55276E+00 :EFG001: EFG = 0.88065 *10**21 V / m**2 V20 TOT/SRF= 0.76267 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44033 0.00000 0.00000 -0.44033 0.00000 0.00000 0.00000 -0.44033 0.00000 0.00000 -0.44033 0.00000 0.00000 0.00000 0.88065 0.00000 0.00000 0.88065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92490 *10**21 V / m**2 V20 TOT/SRF= -1.66701 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96245 0.00000 0.00000 0.96245 0.00000 0.00000 0.00000 0.96245 0.00000 0.00000 0.96245 0.00000 0.00000 0.00000 -1.92490 0.00000 0.00000 -1.92490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63872E+00 :EFG003: EFG = 1.07888 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89510E-01 :EFG004: EFG = 3.39616 *10**21 V / m**2 V20 TOT/SRF= 2.94116 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69808 0.00000 0.00000 -1.69808 0.00000 0.00000 0.00000 -1.69808 0.00000 0.00000 -1.69808 0.00000 0.00000 0.00000 3.39616 0.00000 0.00000 3.39616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.228 0.000 0.000 740.228 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.350 0.000 0.000 884.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3994297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3994297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654080E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654080E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215949E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215949E-02 :DEN : DENSITY INTEGRALS = -19163.390777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04894 -0.28833 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450088 -3.3450088 -3.3409040 -3.3409040 -3.3352982 :EIG00006: -3.3344262 -1.9699162 -1.9696741 -1.9690980 -1.9690980 :EIG00011: -1.9690411 -1.9690411 -1.9689298 -1.9689099 -1.9680614 :EIG00016: -1.9680160 -1.7317856 -1.7151134 -0.7946897 -0.6966223 :EIG00021: -0.5456014 -0.5456014 -0.5190756 -0.5105375 -0.5105375 :EIG00026: -0.4260067 -0.2543022 -0.1731083 0.2467388 0.2830327 :EIG00031: 0.2857053 0.3035597 0.3035597 0.3386437 0.3386437 :EIG00036: 0.3439449 0.3946190 0.4135539 0.4135539 0.4140021 :EIG00041: 0.4140021 0.4919604 0.5301354 0.5305760 0.5574262 :EIG00046: 0.5574262 0.5725187 0.6798294 0.7547752 0.7547752 :EIG00051: 0.7580779 0.7831129 0.8341724 0.8355413 0.8365132 :EIG00056: 0.8476850 0.8476850 0.8567253 0.8567253 0.8585078 :EIG00061: 0.8619809 0.8664766 0.8664766 0.8738225 0.8823355 :EIG00066: 0.8823355 0.8997560 0.9360203 0.9628812 0.9929368 :EIG00071: 1.0102350 1.0599809 1.0797215 1.0869783 1.0869783 :EIG00076: 1.1075616 1.1075616 1.1828043 1.2506704 1.2506704 :EIG00081: 1.2673739 1.3575557 1.4378107 1.4616607 1.4616607 :EIG00086: 1.5270710 1.5308836 1.5705429 1.5767610 1.5767610 :EIG00091: 1.6784651 1.6784651 1.6930970 1.7609157 1.8689669 :EIG00096: 1.9086404 1.9086404 1.9480351 1.9673953 1.9673953 :EIG00101: 1.9685477 1.9909608 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370317 0.421621 2.00000000 :BAN00039: 39 0.378846 0.441324 2.00000000 :BAN00040: 40 0.401067 0.443140 2.00000000 :BAN00041: 41 0.413573 0.460359 2.00000000 :BAN00042: 42 0.442403 0.496398 2.00000000 :BAN00043: 43 0.452429 0.530138 2.00000000 :BAN00044: 44 0.460562 0.547902 1.98179944 :BAN00045: 45 0.496468 0.558922 1.93244750 :BAN00046: 46 0.498386 0.558922 1.90575386 :BAN00047: 47 0.516226 0.658511 0.09575969 :BAN00048: 48 0.519729 0.681908 0.08423951 :BAN00049: 49 0.595490 0.754775 0.00000000 :BAN00050: 50 0.595946 0.754775 0.00000000 :BAN00051: 51 0.744228 0.835028 0.00000000 :BAN00052: 52 0.783113 0.836240 0.00000000 :BAN00053: 53 0.821905 0.841636 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04195 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1175 4.3041 0.0000 1.3115 1.2917 1.1574 2.4391 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1278 0.4817 0.0200 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.931258 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599910.0180 0.0103 0.5391 1.0608 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5872 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.886037 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421362 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208908 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499033 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373212 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839949636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241780688 Ry :2S 001: 2S -59.165218477 Ry :2PP001: 2P* -50.867525189 Ry :2P 001: 2P -49.950094131 Ry :3S 001: 3S -5.833913721 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.014 0.000 0.000 -585.014 :1S 002: 1S -860.074085955 Ry :2S 002: 2S -108.206306194 Ry :2PP002: 2P* -96.562886581 Ry :2P 002: 2P -93.875598859 Ry :3S 002: 3S -12.963111951 Ry :3PP002: 3P* -9.052068463 Ry :3P 002: 3P -8.683016402 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545733201 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.951 0.000 0.000 -762.951 :1S 004: 1S -2844.676069825 Ry :2S 004: 2S -451.660236119 Ry :2PP004: 2P* -425.874544851 Ry :2P 004: 2P -395.509191794 Ry :3S 004: 3S -95.665028607 Ry :3PP004: 3P* -84.799072147 Ry :3P 004: 3P -78.880583233 Ry :3DD004: 3D* -59.858754401 Ry :3D 004: 3D -58.592594594 Ry :4S 004: 4S -18.370883498 Ry :4PP004: 4P* -14.374073304 Ry :4P 004: 4P -13.116309642 Ry :4DD004: 4D* -6.567889635 Ry :4D 004: 4D -6.349774198 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843310 0.000000 14883.134856 14888.978166 :RTO002: 2 39.260567 0.000000 34991.574182 35030.834749 :RTO003: 3 15.200798 0.000000 304.050022 319.250820 :RTO004: 4 321.195904 0.000000 350518.822091 350840.017994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151405 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467849 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213625 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001990 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0001990 for atom 1 spin 1) 0.0001010 :BIG check (qbig,qrms,qtot) 0.663D-04 0.926D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10975 DISTAN 0.289D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.106D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.180D+01 :INFO : Block 5 0.148D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.8819 Expected 0.4348 Next 0.5922 All 0.8995 :INFO : Bounds 0.144D+00 0.200D+00 0.169D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 3.585 RED 0.882 PRED 0.435 NEXT 0.592 :INFO : DMIXM and Projections 0.144D+00 0.592D+00 :DIRP : |BROYD|= 0.461D-03 |PRATT|= 0.163D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.501D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.214 0.000 0.000 155.214 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.399 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.214 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.214000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.399000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE928:928. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55275E+00 :EFG001: EFG = 0.88342 *10**21 V / m**2 V20 TOT/SRF= 0.76506 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44171 0.00000 0.00000 -0.44171 0.00000 0.00000 0.00000 -0.44171 0.00000 0.00000 -0.44171 0.00000 0.00000 0.00000 0.88342 0.00000 0.00000 0.88342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92256 *10**21 V / m**2 V20 TOT/SRF= -1.66498 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96128 0.00000 0.00000 0.96128 0.00000 0.00000 0.00000 0.96128 0.00000 0.00000 0.96128 0.00000 0.00000 0.00000 -1.92256 0.00000 0.00000 -1.92256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07909 *10**21 V / m**2 V20 TOT/SRF= 0.93452 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07909 0.00000 0.00000 1.07909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89515E-01 :EFG004: EFG = 3.39045 *10**21 V / m**2 V20 TOT/SRF= 2.93621 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69522 0.00000 0.00000 -1.69522 0.00000 0.00000 0.00000 -1.69522 0.00000 0.00000 -1.69522 0.00000 0.00000 0.00000 3.39045 0.00000 0.00000 3.39045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.137 0.000 0.000 740.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.730 0.000 0.000 884.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3994189E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3994189E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592300E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6654029E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216088E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216088E-02 :DEN : DENSITY INTEGRALS = -19163.389869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04896 -0.28834 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63481 v5,v5c,v5x 0.33440 0.96920 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450417 -3.3450417 -3.3409370 -3.3409370 -3.3353394 :EIG00006: -3.3344674 -1.9698892 -1.9696471 -1.9690707 -1.9690707 :EIG00011: -1.9690138 -1.9690138 -1.9689026 -1.9688827 -1.9680341 :EIG00016: -1.9679887 -1.7317885 -1.7151164 -0.7946873 -0.6966196 :EIG00021: -0.5456023 -0.5456023 -0.5190768 -0.5105388 -0.5105388 :EIG00026: -0.4260075 -0.2543007 -0.1731033 0.2467400 0.2830272 :EIG00031: 0.2857085 0.3035622 0.3035622 0.3386278 0.3386278 :EIG00036: 0.3439360 0.3945905 0.4135529 0.4135529 0.4139904 :EIG00041: 0.4139904 0.4919291 0.5301089 0.5305531 0.5574021 :EIG00046: 0.5574021 0.5724856 0.6798296 0.7547643 0.7547643 :EIG00051: 0.7580717 0.7831084 0.8341652 0.8355310 0.8365118 :EIG00056: 0.8476770 0.8476770 0.8567179 0.8567179 0.8585001 :EIG00061: 0.8619740 0.8664679 0.8664679 0.8738153 0.8823264 :EIG00066: 0.8823264 0.8997578 0.9360096 0.9628810 0.9929291 :EIG00071: 1.0102357 1.0599721 1.0797230 1.0869760 1.0869760 :EIG00076: 1.1075599 1.1075599 1.1828053 1.2506689 1.2506689 :EIG00081: 1.2673693 1.3575565 1.4378133 1.4616610 1.4616610 :EIG00086: 1.5270617 1.5308839 1.5705401 1.5767536 1.5767536 :EIG00091: 1.6784665 1.6784665 1.6930903 1.7609117 1.8689626 :EIG00096: 1.9086354 1.9086354 1.9480343 1.9673963 1.9673963 :EIG00101: 1.9685468 1.9909566 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370309 0.421621 2.00000000 :BAN00039: 39 0.378830 0.441298 2.00000000 :BAN00040: 40 0.401068 0.443114 2.00000000 :BAN00041: 41 0.413572 0.460329 2.00000000 :BAN00042: 42 0.442377 0.496366 2.00000000 :BAN00043: 43 0.452425 0.530111 2.00000000 :BAN00044: 44 0.460560 0.547884 1.98180062 :BAN00045: 45 0.496440 0.558899 1.93247294 :BAN00046: 46 0.498358 0.558899 1.90576556 :BAN00047: 47 0.516208 0.658499 0.09574846 :BAN00048: 48 0.519703 0.681907 0.08421241 :BAN00049: 49 0.595459 0.754764 0.00000000 :BAN00050: 50 0.595916 0.754764 0.00000000 :BAN00051: 51 0.744218 0.835021 0.00000000 :BAN00052: 52 0.783108 0.836233 0.00000000 :BAN00053: 53 0.821898 0.841629 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.2000 0.0260 2.1175 4.3041 0.0000 1.3115 1.2917 1.1574 2.4393 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3596 0.3962 6.1281 0.4816 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.927793 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599810.0179 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.884366 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208951 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499022 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373392 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840260003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7315971691 = 26.2112445055 sum_i Sigma_oo(i)*n(i)/2= 82.1153607956 *n/2= 82.1822727471 :EORB -0.654237300224 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241794234 Ry :2S 001: 2S -59.165243131 Ry :2PP001: 2P* -50.867548276 Ry :2P 001: 2P -49.950117367 Ry :3S 001: 3S -5.833949862 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.932 0.000 0.000 -584.932 :1S 002: 1S -860.074042324 Ry :2S 002: 2S -108.206266792 Ry :2PP002: 2P* -96.562846421 Ry :2P 002: 2P -93.875558807 Ry :3S 002: 3S -12.963083395 Ry :3PP002: 3P* -9.052040080 Ry :3P 002: 3P -8.682988265 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545737411 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.314 0.000 0.000 -763.314 :1S 004: 1S -2844.676082516 Ry :2S 004: 2S -451.660250036 Ry :2PP004: 2P* -425.874558483 Ry :2P 004: 2P -395.509205529 Ry :3S 004: 3S -95.665044804 Ry :3PP004: 3P* -84.799088258 Ry :3P 004: 3P -78.880599395 Ry :3DD004: 3D* -59.858770332 Ry :3D 004: 3D -58.592610551 Ry :4S 004: 4S -18.370897766 Ry :4PP004: 4P* -14.374087322 Ry :4P 004: 4P -13.116323370 Ry :4DD004: 4D* -6.567902580 Ry :4D 004: 4D -6.349787031 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843458 0.000000 14883.134013 14888.977470 :RTO002: 2 39.260188 0.000000 34991.574650 35030.834838 :RTO003: 3 15.200813 0.000000 304.050024 319.250837 :RTO004: 4 321.196402 0.000000 350518.818117 350840.014519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470470 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213522 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000556 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000166 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0001428 for atom 1 spin 1) 0.0000577 :BIG check (qbig,qrms,qtot) 0.476D-04 0.548D-04 0.577D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10963 DISTAN 0.172D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.577D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.178D+01 :INFO : Block 5 0.147D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.5696 Expected 0.5922 Next 0.6715 All 0.5478 :INFO : Bounds 0.263D+00 0.200D+00 0.149D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 3.473 RED 0.570 PRED 0.592 NEXT 0.672 :INFO : DMIXM and Projections 0.149D+00 0.672D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.970D-04 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.505D-03 |PRATT|= 0.282D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234625 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.455107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.205 0.000 0.000 155.205 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.416 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.205 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.416 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.416000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE929:929. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87985 *10**21 V / m**2 V20 TOT/SRF= 0.76198 -0.03424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43993 0.00000 0.00000 -0.43993 0.00000 0.00000 0.00000 -0.43993 0.00000 0.00000 -0.43993 0.00000 0.00000 0.00000 0.87985 0.00000 0.00000 0.87985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.92223 *10**21 V / m**2 V20 TOT/SRF= -1.66470 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96111 0.00000 0.00000 0.96111 0.00000 0.00000 0.00000 0.96111 0.00000 0.00000 0.96111 0.00000 0.00000 0.00000 -1.92223 0.00000 0.00000 -1.92223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07918 *10**21 V / m**2 V20 TOT/SRF= 0.93459 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 1.07918 0.00000 0.00000 1.07918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89517E-01 :EFG004: EFG = 3.38820 *10**21 V / m**2 V20 TOT/SRF= 2.93427 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69410 0.00000 0.00000 -1.69410 0.00000 0.00000 0.00000 -1.69410 0.00000 0.00000 -1.69410 0.00000 0.00000 0.00000 3.38820 0.00000 0.00000 3.38820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.423 0.000 0.000 740.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.622 0.000 0.000 884.622 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653965E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216121E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216121E-02 :DEN : DENSITY INTEGRALS = -19163.391583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04896 -0.28835 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450321 -3.3450321 -3.3409273 -3.3409273 -3.3353140 :EIG00006: -3.3344420 -1.9698879 -1.9696457 -1.9690693 -1.9690693 :EIG00011: -1.9690124 -1.9690124 -1.9689012 -1.9688813 -1.9680326 :EIG00016: -1.9679872 -1.7317863 -1.7151143 -0.7946846 -0.6966163 :EIG00021: -0.5456000 -0.5456000 -0.5190753 -0.5105366 -0.5105366 :EIG00026: -0.4260059 -0.2543051 -0.1731064 0.2467414 0.2830285 :EIG00031: 0.2857115 0.3035649 0.3035649 0.3386322 0.3386322 :EIG00036: 0.3439359 0.3945915 0.4135567 0.4135567 0.4139914 :EIG00041: 0.4139914 0.4919432 0.5301133 0.5305650 0.5574098 :EIG00046: 0.5574098 0.5724905 0.6798298 0.7547698 0.7547698 :EIG00051: 0.7580758 0.7831101 0.8341682 0.8355308 0.8365096 :EIG00056: 0.8476797 0.8476797 0.8567200 0.8567200 0.8585023 :EIG00061: 0.8619751 0.8664702 0.8664702 0.8738179 0.8823293 :EIG00066: 0.8823293 0.8997597 0.9360123 0.9628829 0.9929309 :EIG00071: 1.0102379 1.0599729 1.0797246 1.0869746 1.0869746 :EIG00076: 1.1075599 1.1075599 1.1828061 1.2506689 1.2506689 :EIG00081: 1.2673706 1.3575564 1.4378138 1.4616601 1.4616601 :EIG00086: 1.5270598 1.5308821 1.5705361 1.5767528 1.5767528 :EIG00091: 1.6784673 1.6784673 1.6930853 1.7609128 1.8689599 :EIG00096: 1.9086331 1.9086331 1.9480375 1.9673961 1.9673961 :EIG00101: 1.9685461 1.9909581 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370311 0.421624 2.00000000 :BAN00039: 39 0.378831 0.441307 2.00000000 :BAN00040: 40 0.401071 0.443121 2.00000000 :BAN00041: 41 0.413576 0.460335 2.00000000 :BAN00042: 42 0.442383 0.496381 2.00000000 :BAN00043: 43 0.452428 0.530116 2.00000000 :BAN00044: 44 0.460561 0.547894 1.98179197 :BAN00045: 45 0.496447 0.558906 1.93246672 :BAN00046: 46 0.498367 0.558906 1.90575140 :BAN00047: 47 0.516210 0.658504 0.09575859 :BAN00048: 48 0.519712 0.681907 0.08423131 :BAN00049: 49 0.595468 0.754770 0.00000000 :BAN00050: 50 0.595924 0.754770 0.00000000 :BAN00051: 51 0.744223 0.835023 0.00000000 :BAN00052: 52 0.783110 0.836236 0.00000000 :BAN00053: 53 0.821901 0.841632 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1992 0.0260 2.1175 4.3042 0.0000 1.3119 1.2921 1.1569 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.933210 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5872 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.887865 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208176 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499068 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369273 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839836216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241750728 Ry :2S 001: 2S -59.165205115 Ry :2PP001: 2P* -50.867509225 Ry :2P 001: 2P -49.950078416 Ry :3S 001: 3S -5.833933740 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.094 0.000 0.000 -585.094 :1S 002: 1S -860.074034828 Ry :2S 002: 2S -108.206260823 Ry :2PP002: 2P* -96.562840166 Ry :2P 002: 2P -93.875552591 Ry :3S 002: 3S -12.963081633 Ry :3PP002: 3P* -9.052038363 Ry :3P 002: 3P -8.682986631 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545734137 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.226 0.000 0.000 -763.226 :1S 004: 1S -2844.676078208 Ry :2S 004: 2S -451.660245858 Ry :2PP004: 2P* -425.874554280 Ry :2P 004: 2P -395.509201337 Ry :3S 004: 3S -95.665040967 Ry :3PP004: 3P* -84.799084406 Ry :3P 004: 3P -78.880595564 Ry :3DD004: 3D* -59.858766448 Ry :3D 004: 3D -58.592606672 Ry :4S 004: 4S -18.370894581 Ry :4PP004: 4P* -14.374084175 Ry :4P 004: 4P -13.116320270 Ry :4DD004: 4D* -6.567899573 Ry :4D 004: 4D -6.349784040 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843323 0.000000 14883.133089 14888.976412 :RTO002: 2 39.262142 0.000000 34991.574447 35030.836589 :RTO003: 3 15.200829 0.000000 304.050022 319.250852 :RTO004: 4 321.197431 0.000000 350518.817034 350840.014465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4159342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0463462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8236016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213775 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234625 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000288 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000408 :DIS : CHARGE DISTANCE ( 0.0006324 for atom 1 spin 1) 0.0002069 :BIG check (qbig,qrms,qtot) 0.211D-03 0.229D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10944 DISTAN 0.330D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.234D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.179D+01 :INFO : Block 5 0.148D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 3.1750 Expected 0.6715 Next 0.1559 All 3.8676 :INFO : Bounds 0.745D-01 0.200D+00 0.641D+00 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 3.175 PRED 0.672 NEXT 0.156 :INFO : DMIXM and Projections 0.745D-01 0.156D+00 :DIRP : |BROYD|= 0.397D-03 |PRATT|= 0.935D-04 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.547D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213454 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964860 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.329 0.000 0.000 155.329 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.329 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE930:930. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.88240 *10**21 V / m**2 V20 TOT/SRF= 0.76418 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44120 0.00000 0.00000 -0.44120 0.00000 0.00000 0.00000 -0.44120 0.00000 0.00000 -0.44120 0.00000 0.00000 0.00000 0.88240 0.00000 0.00000 0.88240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91744 *10**21 V / m**2 V20 TOT/SRF= -1.66055 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95872 0.00000 0.00000 0.95872 0.00000 0.00000 0.00000 0.95872 0.00000 0.00000 0.95872 0.00000 0.00000 0.00000 -1.91744 0.00000 0.00000 -1.91744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07943 *10**21 V / m**2 V20 TOT/SRF= 0.93482 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 -0.53972 0.00000 0.00000 -0.53972 0.00000 0.00000 0.00000 1.07943 0.00000 0.00000 1.07943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38372 *10**21 V / m**2 V20 TOT/SRF= 2.93039 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69186 0.00000 0.00000 -1.69186 0.00000 0.00000 0.00000 -1.69186 0.00000 0.00000 -1.69186 0.00000 0.00000 0.00000 3.38372 0.00000 0.00000 3.38372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.017 0.000 0.000 740.017 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.700 0.000 0.000 884.700 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3990494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592281E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592281E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653799E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :DEN : DENSITY INTEGRALS = -19163.389651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19776 -0.83430 v5,v5c,v5x -1.04897 -0.28834 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96921 -0.63481 v5,v5c,v5x 0.33440 0.96921 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450617 -3.3450617 -3.3409571 -3.3409571 -3.3353544 :EIG00006: -3.3344824 -1.9698816 -1.9696394 -1.9690643 -1.9690643 :EIG00011: -1.9690074 -1.9690074 -1.9688948 -1.9688750 -1.9680280 :EIG00016: -1.9679826 -1.7317879 -1.7151160 -0.7946845 -0.6966166 :EIG00021: -0.5456011 -0.5456011 -0.5190752 -0.5105378 -0.5105378 :EIG00026: -0.4260060 -0.2543010 -0.1731025 0.2467405 0.2830236 :EIG00031: 0.2857116 0.3035654 0.3035654 0.3386209 0.3386209 :EIG00036: 0.3439300 0.3945727 0.4135540 0.4135540 0.4139845 :EIG00041: 0.4139845 0.4919170 0.5300913 0.5305438 0.5573912 :EIG00046: 0.5573912 0.5724652 0.6798286 0.7547587 0.7547587 :EIG00051: 0.7580721 0.7831092 0.8341646 0.8355230 0.8365108 :EIG00056: 0.8476758 0.8476758 0.8567168 0.8567168 0.8584986 :EIG00061: 0.8619719 0.8664664 0.8664664 0.8738142 0.8823248 :EIG00066: 0.8823248 0.8997597 0.9360073 0.9628826 0.9929283 :EIG00071: 1.0102374 1.0599698 1.0797245 1.0869754 1.0869754 :EIG00076: 1.1075609 1.1075609 1.1828039 1.2506686 1.2506686 :EIG00081: 1.2673685 1.3575601 1.4378154 1.4616612 1.4616612 :EIG00086: 1.5270569 1.5308787 1.5705395 1.5767515 1.5767515 :EIG00091: 1.6784666 1.6784666 1.6930843 1.7609134 1.8689579 :EIG00096: 1.9086332 1.9086332 1.9480399 1.9673963 1.9673963 :EIG00101: 1.9685477 1.9909564 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370304 0.421623 2.00000000 :BAN00039: 39 0.378822 0.441286 2.00000000 :BAN00040: 40 0.401070 0.443102 2.00000000 :BAN00041: 41 0.413573 0.460313 2.00000000 :BAN00042: 42 0.442365 0.496354 2.00000000 :BAN00043: 43 0.452421 0.530094 2.00000000 :BAN00044: 44 0.460558 0.547876 1.98179744 :BAN00045: 45 0.496424 0.558888 1.93248393 :BAN00046: 46 0.498343 0.558888 1.90576548 :BAN00047: 47 0.516197 0.658493 0.09574721 :BAN00048: 48 0.519690 0.681905 0.08420593 :BAN00049: 49 0.595443 0.754759 0.00000000 :BAN00050: 50 0.595900 0.754759 0.00000000 :BAN00051: 51 0.744212 0.835020 0.00000000 :BAN00052: 52 0.783109 0.836232 0.00000000 :BAN00053: 53 0.821898 0.841628 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1994 0.0260 2.1174 4.3042 0.0000 1.3120 1.2921 1.1569 2.4385 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1276 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.929109 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.887029 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208218 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499052 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369050 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840466988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241789669 Ry :2S 001: 2S -59.165248042 Ry :2PP001: 2P* -50.867551784 Ry :2P 001: 2P -49.950121010 Ry :3S 001: 3S -5.833968461 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.838 0.000 0.000 -584.838 :1S 002: 1S -860.074032250 Ry :2S 002: 2S -108.206257519 Ry :2PP002: 2P* -96.562837032 Ry :2P 002: 2P -93.875549437 Ry :3S 002: 3S -12.963076184 Ry :3PP002: 3P* -9.052032898 Ry :3P 002: 3P -8.682981133 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545736848 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.295 0.000 0.000 -763.295 :1S 004: 1S -2844.676082256 Ry :2S 004: 2S -451.660250488 Ry :2PP004: 2P* -425.874558775 Ry :2P 004: 2P -395.509205883 Ry :3S 004: 3S -95.665047005 Ry :3PP004: 3P* -84.799090385 Ry :3P 004: 3P -78.880601597 Ry :3DD004: 3D* -59.858772301 Ry :3D 004: 3D -58.592612544 Ry :4S 004: 4S -18.370900766 Ry :4PP004: 4P* -14.374090293 Ry :4P 004: 4P -13.116326320 Ry :4DD004: 4D* -6.567905367 Ry :4D 004: 4D -6.349789802 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843350 0.000000 14883.132504 14888.975854 :RTO002: 2 39.262048 0.000000 34991.574576 35030.836624 :RTO003: 3 15.200838 0.000000 304.050018 319.250856 :RTO004: 4 321.197627 0.000000 350518.813419 350840.011046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156581 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465727 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235353 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213708 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213454 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964860 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0003851 for atom 1 spin 1) 0.0001288 :BIG check (qbig,qrms,qtot) 0.128D-03 0.139D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10947 DISTAN 0.270D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.147D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.549D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.185D+01 :INFO : Block 5 0.151D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.7282 Expected 0.1559 Next 0.1976 All 0.6331 :INFO : Bounds 0.118D+00 0.200D+00 0.506D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 3.508 RED 0.728 PRED 0.156 NEXT 0.198 :INFO : DMIXM and Projections 0.118D+00 0.198D+00 :DIRP : |BROYD|= 0.146D-03 |PRATT|= 0.121D-03 ANGLE= 119.5 DEGREES :DIRB : |BROYD|= 0.740D-03 |PRATT|= 0.547D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234892 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.179 0.000 0.000 155.179 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.405 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.179 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.179000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.405000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE931:931. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.88068 *10**21 V / m**2 V20 TOT/SRF= 0.76269 -0.03422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44034 0.00000 0.00000 -0.44034 0.00000 0.00000 0.00000 -0.44034 0.00000 0.00000 -0.44034 0.00000 0.00000 0.00000 0.88068 0.00000 0.00000 0.88068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91707 *10**21 V / m**2 V20 TOT/SRF= -1.66023 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95853 0.00000 0.00000 0.95853 0.00000 0.00000 0.00000 0.95853 0.00000 0.00000 0.95853 0.00000 0.00000 0.00000 -1.91707 0.00000 0.00000 -1.91707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07940 *10**21 V / m**2 V20 TOT/SRF= 0.93478 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 -0.53970 0.00000 0.00000 -0.53970 0.00000 0.00000 0.00000 1.07940 0.00000 0.00000 1.07940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89517E-01 :EFG004: EFG = 3.38583 *10**21 V / m**2 V20 TOT/SRF= 2.93221 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69292 0.00000 0.00000 -1.69292 0.00000 0.00000 0.00000 -1.69292 0.00000 0.00000 -1.69292 0.00000 0.00000 0.00000 3.38583 0.00000 0.00000 3.38583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.059 0.000 0.000 740.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.504 0.000 0.000 884.504 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3991554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592182E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592182E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216146E-02 :DEN : DENSITY INTEGRALS = -19163.393227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19776 -0.83430 v5,v5c,v5x -1.04896 -0.28834 -0.76062 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450356 -3.3450356 -3.3409309 -3.3409309 -3.3353257 :EIG00006: -3.3344537 -1.9698680 -1.9696259 -1.9690510 -1.9690510 :EIG00011: -1.9689941 -1.9689941 -1.9688813 -1.9688614 -1.9680149 :EIG00016: -1.9679694 -1.7317859 -1.7151139 -0.7946849 -0.6966169 :EIG00021: -0.5456003 -0.5456003 -0.5190747 -0.5105368 -0.5105368 :EIG00026: -0.4260049 -0.2542957 -0.1730966 0.2467422 0.2830313 :EIG00031: 0.2857108 0.3035649 0.3035649 0.3386330 0.3386330 :EIG00036: 0.3439380 0.3945918 0.4135561 0.4135561 0.4139952 :EIG00041: 0.4139952 0.4919363 0.5301128 0.5305598 0.5574079 :EIG00046: 0.5574079 0.5724888 0.6798321 0.7547710 0.7547710 :EIG00051: 0.7580766 0.7831123 0.8341699 0.8355332 0.8365131 :EIG00056: 0.8476820 0.8476820 0.8567225 0.8567225 0.8585045 :EIG00061: 0.8619771 0.8664728 0.8664728 0.8738204 0.8823319 :EIG00066: 0.8823319 0.8997594 0.9360145 0.9628837 0.9929330 :EIG00071: 1.0102376 1.0599742 1.0797259 1.0869778 1.0869778 :EIG00076: 1.1075622 1.1075622 1.1828051 1.2506717 1.2506717 :EIG00081: 1.2673708 1.3575617 1.4378187 1.4616630 1.4616630 :EIG00086: 1.5270644 1.5308790 1.5705421 1.5767549 1.5767549 :EIG00091: 1.6784683 1.6784683 1.6930878 1.7609158 1.8689590 :EIG00096: 1.9086349 1.9086349 1.9480409 1.9673982 1.9673982 :EIG00101: 1.9685485 1.9909600 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370313 0.421624 2.00000000 :BAN00039: 39 0.378835 0.441304 2.00000000 :BAN00040: 40 0.401071 0.443118 2.00000000 :BAN00041: 41 0.413575 0.460333 2.00000000 :BAN00042: 42 0.442381 0.496374 2.00000000 :BAN00043: 43 0.452430 0.530115 2.00000000 :BAN00044: 44 0.460565 0.547890 1.98179762 :BAN00045: 45 0.496445 0.558904 1.93247131 :BAN00046: 46 0.498364 0.558904 1.90576069 :BAN00047: 47 0.516211 0.658505 0.09575175 :BAN00048: 48 0.519709 0.681910 0.08421863 :BAN00049: 49 0.595465 0.754771 0.00000000 :BAN00050: 50 0.595922 0.754771 0.00000000 :BAN00051: 51 0.744224 0.835025 0.00000000 :BAN00052: 52 0.783112 0.836238 0.00000000 :BAN00053: 53 0.821903 0.841634 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04193 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1993 0.0260 2.1175 4.3042 0.0000 1.3119 1.2921 1.1569 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1274 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.930534 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.887697 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208207 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499064 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.368934 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839493574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241761886 Ry :2S 001: 2S -59.165213234 Ry :2PP001: 2P* -50.867517688 Ry :2P 001: 2P -49.950086853 Ry :3S 001: 3S -5.833940257 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.870 0.000 0.000 -584.870 :1S 002: 1S -860.074014846 Ry :2S 002: 2S -108.206241684 Ry :2PP002: 2P* -96.562820961 Ry :2P 002: 2P -93.875533395 Ry :3S 002: 3S -12.963062397 Ry :3PP002: 3P* -9.052019153 Ry :3P 002: 3P -8.682967430 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545728759 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.103 0.000 0.000 -763.103 :1S 004: 1S -2844.676064737 Ry :2S 004: 2S -451.660233479 Ry :2PP004: 2P* -425.874541656 Ry :2P 004: 2P -395.509188802 Ry :3S 004: 3S -95.665031331 Ry :3PP004: 3P* -84.799074630 Ry :3P 004: 3P -78.880585952 Ry :3DD004: 3D* -59.858756410 Ry :3D 004: 3D -58.592596687 Ry :4S 004: 4S -18.370889426 Ry :4PP004: 4P* -14.374079207 Ry :4P 004: 4P -13.116315565 Ry :4DD004: 4D* -6.567895340 Ry :4D 004: 4D -6.349779890 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843345 0.000000 14883.132314 14888.975659 :RTO002: 2 39.261851 0.000000 34991.573970 35030.835821 :RTO003: 3 15.200818 0.000000 304.050008 319.250826 :RTO004: 4 321.197315 0.000000 350518.814349 350840.011664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4158843 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0464200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213742 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234892 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000630 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000408 :DIS : CHARGE DISTANCE ( 0.0005599 for atom 1 spin 1) 0.0001713 :BIG check (qbig,qrms,qtot) 0.187D-03 0.200D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10945 DISTAN 0.296D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.207D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.195D+01 :INFO : Block 5 0.158D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 1.2646 Expected 0.1976 Next 0.1563 All 1.3989 :INFO : Bounds 0.841D-01 0.200D+00 0.640D+00 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 3.561 RED 1.265 PRED 0.198 NEXT 0.156 :INFO : DMIXM and Projections 0.841D-01 0.156D+00 :DIRP : |BROYD|= 0.210D-03 |PRATT|= 0.965D-04 ANGLE= 155.1 DEGREES :DIRB : |BROYD|= 0.681D-03 |PRATT|= 0.547D-03 ANGLE= 129.3 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.189 0.000 0.000 155.189 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.401 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.189 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.189000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.401000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE932:932. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.88165 *10**21 V / m**2 V20 TOT/SRF= 0.76353 -0.03420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44083 0.00000 0.00000 -0.44083 0.00000 0.00000 0.00000 -0.44083 0.00000 0.00000 -0.44083 0.00000 0.00000 0.00000 0.88165 0.00000 0.00000 0.88165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.91631 *10**21 V / m**2 V20 TOT/SRF= -1.65957 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95815 0.00000 0.00000 0.95815 0.00000 0.00000 0.00000 0.95815 0.00000 0.00000 0.95815 0.00000 0.00000 0.00000 -1.91631 0.00000 0.00000 -1.91631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07945 *10**21 V / m**2 V20 TOT/SRF= 0.93483 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 -0.53973 0.00000 0.00000 -0.53973 0.00000 0.00000 0.00000 1.07945 0.00000 0.00000 1.07945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89514E-01 :EFG004: EFG = 3.38787 *10**21 V / m**2 V20 TOT/SRF= 2.93398 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69393 0.00000 0.00000 -1.69393 0.00000 0.00000 0.00000 -1.69393 0.00000 0.00000 -1.69393 0.00000 0.00000 0.00000 3.38787 0.00000 0.00000 3.38787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.052 0.000 0.000 740.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.420 0.000 0.000 884.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3993699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3592397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653789E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653789E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216099E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216099E-02 :DEN : DENSITY INTEGRALS = -19163.394943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19775 -0.83430 v5,v5c,v5x -1.04894 -0.28832 -0.76061 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450076 -3.3450076 -3.3409027 -3.3409027 -3.3353065 :EIG00006: -3.3344345 -1.9698602 -1.9696180 -1.9690434 -1.9690434 :EIG00011: -1.9689865 -1.9689865 -1.9688735 -1.9688536 -1.9680074 :EIG00016: -1.9679620 -1.7317868 -1.7151146 -0.7946884 -0.6966211 :EIG00021: -0.5456017 -0.5456017 -0.5190761 -0.5105380 -0.5105380 :EIG00026: -0.4260065 -0.2542902 -0.1730912 0.2467429 0.2830386 :EIG00031: 0.2857069 0.3035615 0.3035615 0.3386431 0.3386431 :EIG00036: 0.3439471 0.3946150 0.4135546 0.4135546 0.4140049 :EIG00041: 0.4140049 0.4919504 0.5301381 0.5305715 0.5574225 :EIG00046: 0.5574225 0.5725160 0.6798347 0.7547807 0.7547807 :EIG00051: 0.7580782 0.7831117 0.8341697 0.8355453 0.8365148 :EIG00056: 0.8476826 0.8476826 0.8567228 0.8567228 0.8585049 :EIG00061: 0.8619780 0.8664734 0.8664734 0.8738209 0.8823327 :EIG00066: 0.8823327 0.8997577 0.9360164 0.9628830 0.9929333 :EIG00071: 1.0102360 1.0599775 1.0797256 1.0869800 1.0869800 :EIG00076: 1.1075620 1.1075620 1.1828058 1.2506735 1.2506735 :EIG00081: 1.2673707 1.3575633 1.4378217 1.4616648 1.4616648 :EIG00086: 1.5270723 1.5308795 1.5705445 1.5767580 1.5767580 :EIG00091: 1.6784689 1.6784689 1.6930928 1.7609172 1.8689601 :EIG00096: 1.9086364 1.9086364 1.9480399 1.9673999 1.9673999 :EIG00101: 1.9685484 1.9909629 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370322 0.421624 2.00000000 :BAN00039: 39 0.378847 0.441319 2.00000000 :BAN00040: 40 0.401068 0.443133 2.00000000 :BAN00041: 41 0.413574 0.460354 2.00000000 :BAN00042: 42 0.442397 0.496388 2.00000000 :BAN00043: 43 0.452437 0.530141 2.00000000 :BAN00044: 44 0.460570 0.547900 1.98180386 :BAN00045: 45 0.496467 0.558918 1.93246020 :BAN00046: 46 0.498382 0.558918 1.90576563 :BAN00047: 47 0.516228 0.658515 0.09574957 :BAN00048: 48 0.519727 0.681914 0.08422074 :BAN00049: 49 0.595487 0.754781 0.00000000 :BAN00050: 50 0.595943 0.754781 0.00000000 :BAN00051: 51 0.744233 0.835026 0.00000000 :BAN00052: 52 0.783112 0.836238 0.00000000 :BAN00053: 53 0.821904 0.841634 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04194 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4217 6.1991 0.0260 2.1175 4.3042 0.0000 1.3119 1.2920 1.1568 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1273 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.928336 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599810.0180 0.0103 0.5391 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3742 9.9609 -1.9688 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.888345 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421387 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3257 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208165 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499076 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0461 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.368788 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838762018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241741639 Ry :2S 001: 2S -59.165185101 Ry :2PP001: 2P* -50.867490453 Ry :2P 001: 2P -49.950059539 Ry :3S 001: 3S -5.833914146 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.893 0.000 0.000 -584.893 :1S 002: 1S -860.074007495 Ry :2S 002: 2S -108.206234684 Ry :2PP002: 2P* -96.562813926 Ry :2P 002: 2P -93.875526362 Ry :3S 002: 3S -12.963054724 Ry :3PP002: 3P* -9.052011466 Ry :3P 002: 3P -8.682959724 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545732953 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.013 0.000 0.000 -763.013 :1S 004: 1S -2844.676064023 Ry :2S 004: 2S -451.660232317 Ry :2PP004: 2P* -425.874540589 Ry :2P 004: 2P -395.509187701 Ry :3S 004: 3S -95.665029427 Ry :3PP004: 3P* -84.799072757 Ry :3P 004: 3P -78.880584056 Ry :3DD004: 3D* -59.858754595 Ry :3D 004: 3D -58.592594861 Ry :4S 004: 4S -18.370887727 Ry :4PP004: 4P* -14.374077559 Ry :4P 004: 4P -13.116313973 Ry :4DD004: 4D* -6.567893908 Ry :4D 004: 4D -6.349778481 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843323 0.000000 14883.132355 14888.975678 :RTO002: 2 39.261703 0.000000 34991.573725 35030.835428 :RTO003: 3 15.200823 0.000000 304.050009 319.250832 :RTO004: 4 321.197238 0.000000 350518.815336 350840.012574 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4160707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0462759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213870 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000730 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000458 :DIS : CHARGE DISTANCE ( 0.0007183 for atom 1 spin 1) 0.0002172 :BIG check (qbig,qrms,qtot) 0.239D-03 0.256D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10950 DISTAN 0.351D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.263D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.535D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.204D+01 :INFO : Block 5 0.169D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 1.2282 Expected 0.1563 Next 0.0659 All 1.2663 :INFO : Bounds 0.664D-01 0.200D+00 0.152D+01 0.664D-01 :DIRM : MEMORY 8/8 RESCALE 3.631 RED 1.228 PRED 0.156 NEXT 0.066 :INFO : DMIXM and Projections 0.664D-01 0.659D-01 :DIRP : |BROYD|= 0.673D-03 |PRATT|= 0.922D-04 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.547D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234671 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213486 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.159 0.000 0.000 155.159 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.407 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.159 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.159000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.407000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE933:933. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87819 *10**21 V / m**2 V20 TOT/SRF= 0.76053 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43909 0.00000 0.00000 -0.43909 0.00000 0.00000 0.00000 -0.43909 0.00000 0.00000 -0.43909 0.00000 0.00000 0.00000 0.87819 0.00000 0.00000 0.87819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91785 *10**21 V / m**2 V20 TOT/SRF= -1.66091 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95892 0.00000 0.00000 0.95892 0.00000 0.00000 0.00000 0.95892 0.00000 0.00000 0.95892 0.00000 0.00000 0.00000 -1.91785 0.00000 0.00000 -1.91785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07926 *10**21 V / m**2 V20 TOT/SRF= 0.93467 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 -0.53963 0.00000 0.00000 -0.53963 0.00000 0.00000 0.00000 1.07926 0.00000 0.00000 1.07926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89521E-01 :EFG004: EFG = 3.38206 *10**21 V / m**2 V20 TOT/SRF= 2.92895 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69103 0.00000 0.00000 -1.69103 0.00000 0.00000 0.00000 -1.69103 0.00000 0.00000 -1.69103 0.00000 0.00000 0.00000 3.38206 0.00000 0.00000 3.38206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.133 0.000 0.000 740.133 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.560 0.000 0.000 884.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216221E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216221E-02 :DEN : DENSITY INTEGRALS = -19163.391325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04899 -0.28836 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450792 -3.3450792 -3.3409745 -3.3409745 -3.3353500 :EIG00006: -3.3344780 -1.9698810 -1.9696389 -1.9690638 -1.9690638 :EIG00011: -1.9690069 -1.9690069 -1.9688943 -1.9688744 -1.9680274 :EIG00016: -1.9679820 -1.7317828 -1.7151108 -0.7946783 -0.6966091 :EIG00021: -0.5455967 -0.5455967 -0.5190710 -0.5105335 -0.5105335 :EIG00026: -0.4260011 -0.2543058 -0.1731064 0.2467413 0.2830193 :EIG00031: 0.2857179 0.3035712 0.3035712 0.3386180 0.3386180 :EIG00036: 0.3439231 0.3945539 0.4135598 0.4135598 0.4139798 :EIG00041: 0.4139798 0.4919176 0.5300725 0.5305442 0.5573861 :EIG00046: 0.5573861 0.5724456 0.6798276 0.7547566 0.7547566 :EIG00051: 0.7580760 0.7831154 0.8341731 0.8355134 0.8365101 :EIG00056: 0.8476843 0.8476843 0.8567250 0.8567250 0.8585067 :EIG00061: 0.8619778 0.8664750 0.8664750 0.8738225 0.8823339 :EIG00066: 0.8823339 0.8997628 0.9360142 0.9628859 0.9929348 :EIG00071: 1.0102412 1.0599695 1.0797269 1.0869739 1.0869739 :EIG00076: 1.1075633 1.1075633 1.1828038 1.2506692 1.2506692 :EIG00081: 1.2673720 1.3575596 1.4378138 1.4616597 1.4616597 :EIG00086: 1.5270512 1.5308772 1.5705374 1.5767499 1.5767499 :EIG00091: 1.6784674 1.6784674 1.6930786 1.7609146 1.8689567 :EIG00096: 1.9086323 1.9086323 1.9480440 1.9673952 1.9673952 :EIG00101: 1.9685488 1.9909557 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370300 0.421629 2.00000000 :BAN00039: 39 0.378814 0.441281 2.00000000 :BAN00040: 40 0.401075 0.443097 2.00000000 :BAN00041: 41 0.413579 0.460300 2.00000000 :BAN00042: 42 0.442358 0.496355 2.00000000 :BAN00043: 43 0.452418 0.530075 2.00000000 :BAN00044: 44 0.460555 0.547877 1.98178471 :BAN00045: 45 0.496410 0.558883 1.93248808 :BAN00046: 46 0.498335 0.558883 1.90574849 :BAN00047: 47 0.516185 0.658490 0.09575813 :BAN00048: 48 0.519682 0.681902 0.08422059 :BAN00049: 49 0.595432 0.754757 0.00000000 :BAN00050: 50 0.595889 0.754757 0.00000000 :BAN00051: 51 0.744211 0.835027 0.00000000 :BAN00052: 52 0.783115 0.836241 0.00000000 :BAN00053: 53 0.821905 0.841636 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1995 0.0260 2.1174 4.3042 0.0000 1.3119 1.2922 1.1569 2.4385 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1276 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.935607 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5390 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.886710 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208287 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499044 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369137 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840586911 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241781082 Ry :2S 001: 2S -59.165247991 Ry :2PP001: 2P* -50.867550548 Ry :2P 001: 2P -49.950119881 Ry :3S 001: 3S -5.833978665 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.860 0.000 0.000 -584.860 :1S 002: 1S -860.074026134 Ry :2S 002: 2S -108.206252682 Ry :2PP002: 2P* -96.562831972 Ry :2P 002: 2P -93.875544408 Ry :3S 002: 3S -12.963075178 Ry :3PP002: 3P* -9.052031969 Ry :3P 002: 3P -8.682980290 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545719136 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.178 0.000 0.000 -763.178 :1S 004: 1S -2844.676058924 Ry :2S 004: 2S -451.660228573 Ry :2PP004: 2P* -425.874536562 Ry :2P 004: 2P -395.509183777 Ry :3S 004: 3S -95.665028067 Ry :3PP004: 3P* -84.799071289 Ry :3P 004: 3P -78.880582686 Ry :3DD004: 3D* -59.858752933 Ry :3D 004: 3D -58.592593236 Ry :4S 004: 4S -18.370887308 Ry :4PP004: 4P* -14.374077095 Ry :4P 004: 4P -13.116313477 Ry :4DD004: 4D* -6.567893244 Ry :4D 004: 4D -6.349777797 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843386 0.000000 14883.131984 14888.975370 :RTO002: 2 39.262113 0.000000 34991.574195 35030.836308 :RTO003: 3 15.200805 0.000000 304.050004 319.250809 :RTO004: 4 321.197311 0.000000 350518.812627 350840.009938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234671 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213486 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000320 :DIS : CHARGE DISTANCE ( 0.0003323 for atom 1 spin 1) 0.0001057 :BIG check (qbig,qrms,qtot) 0.111D-03 0.120D-03 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10931 DISTAN 0.183D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.124D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.182D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.4974 Expected 0.0659 Next 0.1233 All 0.4730 :INFO : Bounds 0.133D+00 0.200D+00 0.811D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 3.694 RED 0.497 PRED 0.066 NEXT 0.123 :INFO : DMIXM and Projections 0.133D+00 0.123D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.979D-04 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.518D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469533 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451761 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.273 0.000 0.000 155.273 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.382 0.000 0.000 121.382 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.273 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.382 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.273000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.382000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE934:934. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87792 *10**21 V / m**2 V20 TOT/SRF= 0.76030 -0.03426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43896 0.00000 0.00000 -0.43896 0.00000 0.00000 0.00000 -0.43896 0.00000 0.00000 -0.43896 0.00000 0.00000 0.00000 0.87792 0.00000 0.00000 0.87792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91796 *10**21 V / m**2 V20 TOT/SRF= -1.66100 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95898 0.00000 0.00000 0.95898 0.00000 0.00000 0.00000 0.95898 0.00000 0.00000 0.95898 0.00000 0.00000 0.00000 -1.91796 0.00000 0.00000 -1.91796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63874E+00 :EFG003: EFG = 1.07916 *10**21 V / m**2 V20 TOT/SRF= 0.93458 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 -0.53958 0.00000 0.00000 -0.53958 0.00000 0.00000 0.00000 1.07916 0.00000 0.00000 1.07916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89520E-01 :EFG004: EFG = 3.38241 *10**21 V / m**2 V20 TOT/SRF= 2.92925 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69120 0.00000 0.00000 -1.69120 0.00000 0.00000 0.00000 -1.69120 0.00000 0.00000 -1.69120 0.00000 0.00000 0.00000 3.38241 0.00000 0.00000 3.38241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.127 0.000 0.000 740.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.556 0.000 0.000 884.556 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653754E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216206E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216206E-02 :DEN : DENSITY INTEGRALS = -19163.391614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04899 -0.28836 -0.76063 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450839 -3.3450839 -3.3409792 -3.3409792 -3.3353522 :EIG00006: -3.3344802 -1.9698806 -1.9696384 -1.9690634 -1.9690634 :EIG00011: -1.9690065 -1.9690065 -1.9688938 -1.9688739 -1.9680270 :EIG00016: -1.9679816 -1.7317815 -1.7151095 -0.7946794 -0.6966109 :EIG00021: -0.5455962 -0.5455962 -0.5190701 -0.5105328 -0.5105328 :EIG00026: -0.4260008 -0.2543058 -0.1731062 0.2467398 0.2830185 :EIG00031: 0.2857166 0.3035699 0.3035699 0.3386168 0.3386168 :EIG00036: 0.3439213 0.3945499 0.4135581 0.4135581 0.4139789 :EIG00041: 0.4139789 0.4919163 0.5300683 0.5305430 0.5573841 :EIG00046: 0.5573841 0.5724409 0.6798272 0.7547557 0.7547557 :EIG00051: 0.7580768 0.7831173 0.8341755 0.8355118 0.8365104 :EIG00056: 0.8476870 0.8476870 0.8567278 0.8567278 0.8585097 :EIG00061: 0.8619801 0.8664781 0.8664781 0.8738252 0.8823369 :EIG00066: 0.8823369 0.8997630 0.9360164 0.9628861 0.9929366 :EIG00071: 1.0102415 1.0599692 1.0797266 1.0869735 1.0869735 :EIG00076: 1.1075637 1.1075637 1.1828029 1.2506691 1.2506691 :EIG00081: 1.2673720 1.3575596 1.4378135 1.4616593 1.4616593 :EIG00086: 1.5270505 1.5308768 1.5705378 1.5767496 1.5767496 :EIG00091: 1.6784666 1.6784666 1.6930783 1.7609150 1.8689566 :EIG00096: 1.9086325 1.9086325 1.9480444 1.9673945 1.9673945 :EIG00101: 1.9685491 1.9909547 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421627 2.00000000 :BAN00039: 39 0.378813 0.441279 2.00000000 :BAN00040: 40 0.401074 0.443095 2.00000000 :BAN00041: 41 0.413577 0.460297 2.00000000 :BAN00042: 42 0.442356 0.496353 2.00000000 :BAN00043: 43 0.452417 0.530071 2.00000000 :BAN00044: 44 0.460555 0.547876 1.98178311 :BAN00045: 45 0.496407 0.558881 1.93251458 :BAN00046: 46 0.498332 0.558881 1.90572235 :BAN00047: 47 0.516182 0.658489 0.09575888 :BAN00048: 48 0.519680 0.681902 0.08422109 :BAN00049: 49 0.595429 0.754756 0.00000000 :BAN00050: 50 0.595885 0.754756 0.00000000 :BAN00051: 51 0.744210 0.835029 0.00000000 :BAN00052: 52 0.783117 0.836243 0.00000000 :BAN00053: 53 0.821907 0.841639 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1995 0.0260 2.1174 4.3042 0.0000 1.3119 1.2922 1.1570 2.4385 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1276 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.936270 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5390 1.0607 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5871 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.886632 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208289 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499037 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369210 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840677975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241787106 Ry :2S 001: 2S -59.165253938 Ry :2PP001: 2P* -50.867556545 Ry :2P 001: 2P -49.950125872 Ry :3S 001: 3S -5.833982746 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.840 0.000 0.000 -584.840 :1S 002: 1S -860.074026785 Ry :2S 002: 2S -108.206253218 Ry :2PP002: 2P* -96.562832557 Ry :2P 002: 2P -93.875544985 Ry :3S 002: 3S -12.963074729 Ry :3PP002: 3P* -9.052031522 Ry :3P 002: 3P -8.682979826 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545719797 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.170 0.000 0.000 -763.170 :1S 004: 1S -2844.676052548 Ry :2S 004: 2S -451.660222209 Ry :2PP004: 2P* -425.874530202 Ry :2P 004: 2P -395.509177416 Ry :3S 004: 3S -95.665021799 Ry :3PP004: 3P* -84.799065010 Ry :3P 004: 3P -78.880576431 Ry :3DD004: 3D* -59.858746639 Ry :3D 004: 3D -58.592586948 Ry :4S 004: 4S -18.370882369 Ry :4PP004: 4P* -14.374072250 Ry :4P 004: 4P -13.116308749 Ry :4DD004: 4D* -6.567888792 Ry :4D 004: 4D -6.349773388 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843389 0.000000 14883.132046 14888.975435 :RTO002: 2 39.262101 0.000000 34991.574029 35030.836130 :RTO003: 3 15.200805 0.000000 304.050002 319.250807 :RTO004: 4 321.197102 0.000000 350518.813184 350840.010286 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4155894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235179 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469533 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213479 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000068 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000250 :DIS : CHARGE DISTANCE ( 0.0003051 for atom 1 spin 1) 0.0000957 :BIG check (qbig,qrms,qtot) 0.102D-03 0.109D-03 0.957D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10925 DISTAN 0.158D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.113D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.521D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.192D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.8855 Expected 0.1233 Next 0.0826 All 0.9066 :INFO : Bounds 0.146D+00 0.200D+00 0.121D+01 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 3.824 RED 0.886 PRED 0.123 NEXT 0.083 :INFO : DMIXM and Projections 0.146D+00 0.826D-01 :DIRP : |BROYD|= 0.324D-03 |PRATT|= 0.964D-04 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.911D-03 |PRATT|= 0.519D-03 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.287 0.000 0.000 155.287 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.386 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.287 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.287000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.386000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE935:935. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87807 *10**21 V / m**2 V20 TOT/SRF= 0.76043 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43903 0.00000 0.00000 -0.43903 0.00000 0.00000 0.00000 -0.43903 0.00000 0.00000 -0.43903 0.00000 0.00000 0.00000 0.87807 0.00000 0.00000 0.87807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91876 *10**21 V / m**2 V20 TOT/SRF= -1.66170 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95938 0.00000 0.00000 0.95938 0.00000 0.00000 0.00000 0.95938 0.00000 0.00000 0.95938 0.00000 0.00000 0.00000 -1.91876 0.00000 0.00000 -1.91876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07889 *10**21 V / m**2 V20 TOT/SRF= 0.93435 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07889 0.00000 0.00000 1.07889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38217 *10**21 V / m**2 V20 TOT/SRF= 2.92905 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69109 0.00000 0.00000 -1.69109 0.00000 0.00000 0.00000 -1.69109 0.00000 0.00000 -1.69109 0.00000 0.00000 0.00000 3.38217 0.00000 0.00000 3.38217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.063 0.000 0.000 740.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.637 0.000 0.000 884.637 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653769E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653769E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216205E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216205E-02 :DEN : DENSITY INTEGRALS = -19163.390043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04901 -0.28837 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33440 0.96920 -0.63480 v5,v5c,v5x 0.33440 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451128 -3.3451128 -3.3410082 -3.3410082 -3.3353758 :EIG00006: -3.3345038 -1.9698862 -1.9696441 -1.9690689 -1.9690689 :EIG00011: -1.9690120 -1.9690120 -1.9688994 -1.9688795 -1.9680323 :EIG00016: -1.9679869 -1.7317802 -1.7151081 -0.7946807 -0.6966133 :EIG00021: -0.5455956 -0.5455956 -0.5190687 -0.5105320 -0.5105320 :EIG00026: -0.4260005 -0.2543089 -0.1731092 0.2467359 0.2830116 :EIG00031: 0.2857151 0.3035682 0.3035682 0.3386064 0.3386064 :EIG00036: 0.3439119 0.3945273 0.4135542 0.4135542 0.4139702 :EIG00041: 0.4139702 0.4919006 0.5300436 0.5305299 0.5573687 :EIG00046: 0.5573687 0.5724138 0.6798241 0.7547458 0.7547458 :EIG00051: 0.7580753 0.7831194 0.8341775 0.8355007 0.8365096 :EIG00056: 0.8476893 0.8476893 0.8567305 0.8567305 0.8585124 :EIG00061: 0.8619820 0.8664809 0.8664809 0.8738274 0.8823391 :EIG00066: 0.8823391 0.8997632 0.9360169 0.9628858 0.9929378 :EIG00071: 1.0102418 1.0599656 1.0797254 1.0869712 1.0869712 :EIG00076: 1.1075638 1.1075638 1.1827999 1.2506672 1.2506672 :EIG00081: 1.2673710 1.3575583 1.4378108 1.4616572 1.4616572 :EIG00086: 1.5270437 1.5308752 1.5705371 1.5767466 1.5767466 :EIG00091: 1.6784639 1.6784639 1.6930750 1.7609140 1.8689555 :EIG00096: 1.9086316 1.9086316 1.9480445 1.9673918 1.9673918 :EIG00101: 1.9685491 1.9909498 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370289 0.421625 2.00000000 :BAN00039: 39 0.378801 0.441263 2.00000000 :BAN00040: 40 0.401071 0.443080 2.00000000 :BAN00041: 41 0.413574 0.460275 2.00000000 :BAN00042: 42 0.442340 0.496337 2.00000000 :BAN00043: 43 0.452409 0.530046 2.00000000 :BAN00044: 44 0.460549 0.547864 1.98177867 :BAN00045: 45 0.496384 0.558866 1.93250274 :BAN00046: 46 0.498313 0.558866 1.90574512 :BAN00047: 47 0.516166 0.658478 0.09575852 :BAN00048: 48 0.519661 0.681897 0.08421495 :BAN00049: 49 0.595407 0.754746 0.00000000 :BAN00050: 50 0.595863 0.754746 0.00000000 :BAN00051: 51 0.744201 0.835031 0.00000000 :BAN00052: 52 0.783119 0.836246 0.00000000 :BAN00053: 53 0.821908 0.841641 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04189 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1997 0.0260 2.1174 4.3042 0.0000 1.3119 1.2922 1.1570 2.4386 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.937285 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6850 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885994 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208313 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499016 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369478 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841471801 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241823062 Ry :2S 001: 2S -59.165292579 Ry :2PP001: 2P* -50.867595066 Ry :2P 001: 2P -49.950164398 Ry :3S 001: 3S -5.834011120 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.752 0.000 0.000 -584.752 :1S 002: 1S -860.074036603 Ry :2S 002: 2S -108.206262090 Ry :2PP002: 2P* -96.562841648 Ry :2P 002: 2P -93.875554048 Ry :3S 002: 3S -12.963080366 Ry :3PP002: 3P* -9.052037147 Ry :3P 002: 3P -8.682985392 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721750 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.242 0.000 0.000 -763.242 :1S 004: 1S -2844.676049852 Ry :2S 004: 2S -451.660219025 Ry :2PP004: 2P* -425.874527135 Ry :2P 004: 2P -395.509174307 Ry :3S 004: 3S -95.665017653 Ry :3PP004: 3P* -84.799060904 Ry :3P 004: 3P -78.880572293 Ry :3DD004: 3D* -59.858742613 Ry :3D 004: 3D -58.592582908 Ry :4S 004: 4S -18.370878347 Ry :4PP004: 4P* -14.374068284 Ry :4P 004: 4P -13.116304843 Ry :4DD004: 4D* -6.567885067 Ry :4D 004: 4D -6.349769687 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843405 0.000000 14883.132296 14888.975701 :RTO002: 2 39.262166 0.000000 34991.573885 35030.836050 :RTO003: 3 15.200806 0.000000 304.050002 319.250808 :RTO004: 4 321.196830 0.000000 350518.814257 350840.011087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4153856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213556 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213468 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000112 :DIS : CHARGE DISTANCE ( 0.0001256 for atom 1 spin 1) 0.0000402 :BIG check (qbig,qrms,qtot) 0.419D-04 0.450D-04 0.402D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10911 DISTAN 0.797D-04 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.463D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.251D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.4600 Expected 0.0826 Next 0.1465 All 0.4148 :INFO : Bounds 0.293D+00 0.200D+00 0.683D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 0.460 PRED 0.083 NEXT 0.146 :INFO : DMIXM and Projections 0.200D+00 0.146D+00 :DIRP : |BROYD|= 0.206D-03 |PRATT|= 0.686D-04 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.542D-03 |PRATT|= 0.294D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.311 0.000 0.000 155.311 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.311 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.311000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE936:936. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87828 *10**21 V / m**2 V20 TOT/SRF= 0.76061 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43914 0.00000 0.00000 -0.43914 0.00000 0.00000 0.00000 -0.43914 0.00000 0.00000 -0.43914 0.00000 0.00000 0.00000 0.87828 0.00000 0.00000 0.87828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91948 *10**21 V / m**2 V20 TOT/SRF= -1.66232 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95974 0.00000 0.00000 0.95974 0.00000 0.00000 0.00000 0.95974 0.00000 0.00000 0.95974 0.00000 0.00000 0.00000 -1.91948 0.00000 0.00000 -1.91948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07874 *10**21 V / m**2 V20 TOT/SRF= 0.93422 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07874 0.00000 0.00000 1.07874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38182 *10**21 V / m**2 V20 TOT/SRF= 2.92874 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69091 0.00000 0.00000 -1.69091 0.00000 0.00000 0.00000 -1.69091 0.00000 0.00000 -1.69091 0.00000 0.00000 0.00000 3.38182 0.00000 0.00000 3.38182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.032 0.000 0.000 740.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.683 0.000 0.000 884.683 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591116E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216219E-02 :DEN : DENSITY INTEGRALS = -19163.388538 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451304 -3.3451304 -3.3410259 -3.3410259 -3.3353903 :EIG00006: -3.3345184 -1.9698906 -1.9696484 -1.9690730 -1.9690730 :EIG00011: -1.9690161 -1.9690161 -1.9689037 -1.9688838 -1.9680363 :EIG00016: -1.9679908 -1.7317809 -1.7151087 -0.7946806 -0.6966130 :EIG00021: -0.5455962 -0.5455962 -0.5190691 -0.5105326 -0.5105326 :EIG00026: -0.4260009 -0.2543118 -0.1731119 0.2467342 0.2830069 :EIG00031: 0.2857154 0.3035682 0.3035682 0.3385997 0.3385997 :EIG00036: 0.3439062 0.3945133 0.4135530 0.4135530 0.4139641 :EIG00041: 0.4139641 0.4918905 0.5300285 0.5305215 0.5573588 :EIG00046: 0.5573588 0.5723973 0.6798220 0.7547392 0.7547392 :EIG00051: 0.7580733 0.7831189 0.8341762 0.8354934 0.8365083 :EIG00056: 0.8476879 0.8476879 0.8567293 0.8567293 0.8585111 :EIG00061: 0.8619805 0.8664795 0.8664795 0.8738260 0.8823375 :EIG00066: 0.8823375 0.8997628 0.9360148 0.9628849 0.9929368 :EIG00071: 1.0102413 1.0599629 1.0797245 1.0869692 1.0869692 :EIG00076: 1.1075631 1.1075631 1.1827982 1.2506654 1.2506654 :EIG00081: 1.2673699 1.3575569 1.4378087 1.4616555 1.4616555 :EIG00086: 1.5270387 1.5308739 1.5705356 1.5767442 1.5767442 :EIG00091: 1.6784622 1.6784622 1.6930722 1.7609127 1.8689543 :EIG00096: 1.9086303 1.9086303 1.9480441 1.9673901 1.9673901 :EIG00101: 1.9685485 1.9909465 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370284 0.421624 2.00000000 :BAN00039: 39 0.378793 0.441252 2.00000000 :BAN00040: 40 0.401070 0.443071 2.00000000 :BAN00041: 41 0.413573 0.460262 2.00000000 :BAN00042: 42 0.442330 0.496326 2.00000000 :BAN00043: 43 0.452404 0.530031 2.00000000 :BAN00044: 44 0.460545 0.547857 1.98177595 :BAN00045: 45 0.496370 0.558857 1.93251042 :BAN00046: 46 0.498300 0.558857 1.90574393 :BAN00047: 47 0.516156 0.658471 0.09575845 :BAN00048: 48 0.519649 0.681894 0.08421125 :BAN00049: 49 0.595393 0.754739 0.00000000 :BAN00050: 50 0.595850 0.754739 0.00000000 :BAN00051: 51 0.744194 0.835029 0.00000000 :BAN00052: 52 0.783119 0.836244 0.00000000 :BAN00053: 53 0.821907 0.841639 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047753 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1174 4.3042 0.0000 1.3119 1.2922 1.1570 2.4386 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.937838 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885566 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421350 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208334 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499008 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369640 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841985311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241843401 Ry :2S 001: 2S -59.165315232 Ry :2PP001: 2P* -50.867617546 Ry :2P 001: 2P -49.950186892 Ry :3S 001: 3S -5.834028468 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.702 0.000 0.000 -584.702 :1S 002: 1S -860.074041773 Ry :2S 002: 2S -108.206267010 Ry :2PP002: 2P* -96.562846625 Ry :2P 002: 2P -93.875559018 Ry :3S 002: 3S -12.963084578 Ry :3PP002: 3P* -9.052041357 Ry :3P 002: 3P -8.682989588 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721328 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.286 0.000 0.000 -763.286 :1S 004: 1S -2844.676055874 Ry :2S 004: 2S -451.660224398 Ry :2PP004: 2P* -425.874532654 Ry :2P 004: 2P -395.509179775 Ry :3S 004: 3S -95.665021643 Ry :3PP004: 3P* -84.799064964 Ry :3P 004: 3P -78.880576278 Ry :3DD004: 3D* -59.858746796 Ry :3D 004: 3D -58.592587064 Ry :4S 004: 4S -18.370880631 Ry :4PP004: 4P* -14.374070510 Ry :4P 004: 4P -13.116306981 Ry :4DD004: 4D* -6.567887054 Ry :4D 004: 4D -6.349771647 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843413 0.000000 14883.132389 14888.975802 :RTO002: 2 39.262225 0.000000 34991.573798 35030.836023 :RTO003: 3 15.200802 0.000000 304.050003 319.250805 :RTO004: 4 321.196829 0.000000 350518.814998 350840.011827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213476 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000043 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000200 for atom 1 spin 1) 0.0000084 :BIG check (qbig,qrms,qtot) 0.667D-05 0.763D-05 0.840D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.332D-04 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.785D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.174D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.3177 Expected 0.1465 Next 0.4004 All 0.1897 :INFO : Bounds 0.400D+00 0.200D+00 0.250D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.787 RED 0.318 PRED 0.146 NEXT 0.400 :INFO : DMIXM and Projections 0.200D+00 0.400D+00 :DIRP : |BROYD|= 0.933D-04 |PRATT|= 0.273D-04 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.557D-04 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469249 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234577 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213483 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451817 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.330 0.000 0.000 155.330 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.330 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.330000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE937:937. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87860 *10**21 V / m**2 V20 TOT/SRF= 0.76089 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 0.87860 0.00000 0.00000 0.87860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91978 *10**21 V / m**2 V20 TOT/SRF= -1.66258 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95989 0.00000 0.00000 0.95989 0.00000 0.00000 0.00000 0.95989 0.00000 0.00000 0.95989 0.00000 0.00000 0.00000 -1.91978 0.00000 0.00000 -1.91978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93417 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38176 *10**21 V / m**2 V20 TOT/SRF= 2.92869 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69088 0.00000 0.00000 -1.69088 0.00000 0.00000 0.00000 -1.69088 0.00000 0.00000 -1.69088 0.00000 0.00000 0.00000 3.38176 0.00000 0.00000 3.38176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.008 0.000 0.000 740.008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.693 0.000 0.000 884.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653790E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :DEN : DENSITY INTEGRALS = -19163.387710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451359 -3.3451359 -3.3410314 -3.3410314 -3.3353958 :EIG00006: -3.3345238 -1.9698919 -1.9696498 -1.9690742 -1.9690742 :EIG00011: -1.9690173 -1.9690173 -1.9689051 -1.9688852 -1.9680374 :EIG00016: -1.9679920 -1.7317820 -1.7151100 -0.7946810 -0.6966132 :EIG00021: -0.5455971 -0.5455971 -0.5190700 -0.5105336 -0.5105336 :EIG00026: -0.4260017 -0.2543130 -0.1731132 0.2467335 0.2830052 :EIG00031: 0.2857153 0.3035679 0.3035679 0.3385971 0.3385971 :EIG00036: 0.3439043 0.3945089 0.4135523 0.4135523 0.4139618 :EIG00041: 0.4139618 0.4918866 0.5300238 0.5305183 0.5573553 :EIG00046: 0.5573553 0.5723922 0.6798209 0.7547366 0.7547366 :EIG00051: 0.7580719 0.7831176 0.8341743 0.8354908 0.8365073 :EIG00056: 0.8476857 0.8476857 0.8567273 0.8567273 0.8585090 :EIG00061: 0.8619786 0.8664773 0.8664773 0.8738239 0.8823352 :EIG00066: 0.8823352 0.8997620 0.9360126 0.9628840 0.9929352 :EIG00071: 1.0102405 1.0599616 1.0797238 1.0869681 1.0869681 :EIG00076: 1.1075622 1.1075622 1.1827972 1.2506643 1.2506643 :EIG00081: 1.2673690 1.3575562 1.4378079 1.4616546 1.4616546 :EIG00086: 1.5270367 1.5308728 1.5705346 1.5767431 1.5767431 :EIG00091: 1.6784612 1.6784612 1.6930709 1.7609118 1.8689534 :EIG00096: 1.9086294 1.9086294 1.9480435 1.9673893 1.9673893 :EIG00101: 1.9685479 1.9909449 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421624 2.00000000 :BAN00039: 39 0.378791 0.441249 2.00000000 :BAN00040: 40 0.401070 0.443067 2.00000000 :BAN00041: 41 0.413572 0.460258 2.00000000 :BAN00042: 42 0.442326 0.496322 2.00000000 :BAN00043: 43 0.452402 0.530026 2.00000000 :BAN00044: 44 0.460543 0.547854 1.98177553 :BAN00045: 45 0.496366 0.558853 1.93251286 :BAN00046: 46 0.498296 0.558853 1.90574422 :BAN00047: 47 0.516153 0.658469 0.09575802 :BAN00048: 48 0.519646 0.681892 0.08420938 :BAN00049: 49 0.595388 0.754737 0.00000000 :BAN00050: 50 0.595845 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783118 0.836243 0.00000000 :BAN00053: 53 0.821905 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63138 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047781 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4216 6.1998 0.0260 2.1174 4.3042 0.0000 1.3120 1.2922 1.1570 2.4386 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3597 0.3961 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.937735 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5390 1.0606 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0799 0.3905 1.5870 0.3955 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.885400 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208341 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499007 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.369700 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842176496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7813321416 = 26.2169690227 sum_i Sigma_oo(i)*n(i)/2= 82.1517837494 *n/2= 82.2092923625 :EORB -0.650898204018 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241850702 Ry :2S 001: 2S -59.165322898 Ry :2PP001: 2P* -50.867625206 Ry :2P 001: 2P -49.950194551 Ry :3S 001: 3S -5.834034179 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.673 0.000 0.000 -584.673 :1S 002: 1S -860.074042354 Ry :2S 002: 2S -108.206267793 Ry :2PP002: 2P* -96.562847371 Ry :2P 002: 2P -93.875559768 Ry :3S 002: 3S -12.963085839 Ry :3PP002: 3P* -9.052042619 Ry :3P 002: 3P -8.682990855 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545722363 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.296 0.000 0.000 -763.296 :1S 004: 1S -2844.676062699 Ry :2S 004: 2S -451.660230681 Ry :2PP004: 2P* -425.874539056 Ry :2P 004: 2P -395.509186135 Ry :3S 004: 3S -95.665026779 Ry :3PP004: 3P* -84.799070160 Ry :3P 004: 3P -78.880581408 Ry :3DD004: 3D* -59.858752095 Ry :3D 004: 3D -58.592592342 Ry :4S 004: 4S -18.370884023 Ry :4PP004: 4P* -14.374073831 Ry :4P 004: 4P -13.116310200 Ry :4DD004: 4D* -6.567890079 Ry :4D 004: 4D -6.349774639 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.843415 0.000000 14883.132363 14888.975777 :RTO002: 2 39.262242 0.000000 34991.573669 35030.835911 :RTO003: 3 15.200803 0.000000 304.050004 319.250807 :RTO004: 4 321.196895 0.000000 350518.815549 350840.012444 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213475 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469249 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234577 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213483 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000024 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0000124 for atom 1 spin 1) 0.0000047 :BIG check (qbig,qrms,qtot) 0.415D-05 0.460D-05 0.474D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10891 DISTAN 0.120D-04 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.508D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.154D+01 :INFO : Block 4 0.221D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.5248 Expected 0.4004 Next 0.3082 All 0.5898 :INFO : Bounds 0.339D+00 0.200D+00 0.324D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.854 RED 0.525 PRED 0.400 NEXT 0.308 :INFO : DMIXM and Projections 0.200D+00 0.308D+00 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.101D-04 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.730D-04 |PRATT|= 0.330D-04 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451823 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.335 0.000 0.000 155.335 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.335 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.335000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE938:938. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87864 *10**21 V / m**2 V20 TOT/SRF= 0.76092 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43932 0.00000 0.00000 -0.43932 0.00000 0.00000 0.00000 -0.43932 0.00000 0.00000 -0.43932 0.00000 0.00000 0.00000 0.87864 0.00000 0.00000 0.87864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91970 *10**21 V / m**2 V20 TOT/SRF= -1.66251 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 -1.91970 0.00000 0.00000 -1.91970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07869 *10**21 V / m**2 V20 TOT/SRF= 0.93417 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07869 0.00000 0.00000 1.07869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38176 *10**21 V / m**2 V20 TOT/SRF= 2.92869 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69088 0.00000 0.00000 -1.69088 0.00000 0.00000 0.00000 -1.69088 0.00000 0.00000 -1.69088 0.00000 0.00000 0.00000 3.38176 0.00000 0.00000 3.38176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.000 0.000 0.000 740.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.681 0.000 0.000 884.681 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653783E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653783E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216229E-02 :DEN : DENSITY INTEGRALS = -19163.387684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451343 -3.3451343 -3.3410297 -3.3410297 -3.3353946 :EIG00006: -3.3345227 -1.9698917 -1.9696496 -1.9690740 -1.9690740 :EIG00011: -1.9690171 -1.9690171 -1.9689049 -1.9688850 -1.9680372 :EIG00016: -1.9679917 -1.7317825 -1.7151104 -0.7946812 -0.6966135 :EIG00021: -0.5455974 -0.5455974 -0.5190704 -0.5105339 -0.5105339 :EIG00026: -0.4260021 -0.2543132 -0.1731134 0.2467334 0.2830053 :EIG00031: 0.2857150 0.3035676 0.3035676 0.3385974 0.3385974 :EIG00036: 0.3439046 0.3945101 0.4135522 0.4135522 0.4139620 :EIG00041: 0.4139620 0.4918872 0.5300252 0.5305188 0.5573560 :EIG00046: 0.5573560 0.5723938 0.6798208 0.7547368 0.7547368 :EIG00051: 0.7580717 0.7831171 0.8341737 0.8354911 0.8365069 :EIG00056: 0.8476851 0.8476851 0.8567266 0.8567266 0.8585083 :EIG00061: 0.8619779 0.8664765 0.8664765 0.8738232 0.8823345 :EIG00066: 0.8823345 0.8997618 0.9360120 0.9628837 0.9929346 :EIG00071: 1.0102402 1.0599615 1.0797236 1.0869679 1.0869679 :EIG00076: 1.1075619 1.1075619 1.1827970 1.2506641 1.2506641 :EIG00081: 1.2673686 1.3575561 1.4378079 1.4616545 1.4616545 :EIG00086: 1.5270367 1.5308723 1.5705343 1.5767430 1.5767430 :EIG00091: 1.6784610 1.6784610 1.6930705 1.7609116 1.8689529 :EIG00096: 1.9086290 1.9086290 1.9480434 1.9673891 1.9673891 :EIG00101: 1.9685477 1.9909449 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441250 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452403 0.530028 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177589 :BAN00045: 45 0.496367 0.558854 1.93251201 :BAN00046: 46 0.498297 0.558854 1.90574444 :BAN00047: 47 0.516154 0.658469 0.09575798 :BAN00048: 48 0.519646 0.681892 0.08420968 :BAN00049: 49 0.595389 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821904 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864133 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930310 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208053 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367776 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843536306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848570 Ry :2S 001: 2S -59.165320502 Ry :2PP001: 2P* -50.867622825 Ry :2P 001: 2P -49.950192169 Ry :3S 001: 3S -5.834032605 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.666 0.000 0.000 -584.666 :1S 002: 1S -860.074041213 Ry :2S 002: 2S -108.206266892 Ry :2PP002: 2P* -96.562846422 Ry :2P 002: 2P -93.875558826 Ry :3S 002: 3S -12.963085596 Ry :3PP002: 3P* -9.052042376 Ry :3P 002: 3P -8.682990622 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723469 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.285 0.000 0.000 -763.285 :1S 004: 1S -2844.676064265 Ry :2S 004: 2S -451.660232210 Ry :2PP004: 2P* -425.874540591 Ry :2P 004: 2P -395.509187667 Ry :3S 004: 3S -95.665028223 Ry :3PP004: 3P* -84.799071609 Ry :3P 004: 3P -78.880582849 Ry :3DD004: 3D* -59.858753553 Ry :3D 004: 3D -58.592593797 Ry :4S 004: 4S -18.370885115 Ry :4PP004: 4P* -14.374074903 Ry :4P 004: 4P -13.116311245 Ry :4DD004: 4D* -6.567891066 Ry :4D 004: 4D -6.349775617 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842473 0.000000 14883.132267 14888.974740 :RTO002: 2 39.260010 0.000000 34991.573576 35030.833586 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195712 0.000000 350518.815631 350840.011343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002471 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0002471 for atom 1 spin 1) 0.0001013 :BIG check (qbig,qrms,qtot) 0.824D-04 0.992D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10888 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 67.8037 Expected 0.3082 Next 0.0097 All 78.1166 :INFO : Bounds 0.100D+00 0.200D+00 0.104D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 67.804 PRED 0.308 NEXT 0.010 :INFO : DMIXM and Projections 0.100D+00 0.966D-02 :DIRP : |BROYD|= 0.668D-04 |PRATT|= 0.264D-03 ANGLE= 92.8 DEGREES :DIRB : |BROYD|= 0.860D-04 |PRATT|= 0.129D-02 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234572 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.334 0.000 0.000 155.334 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.334 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.334000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE939:939. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87839 *10**21 V / m**2 V20 TOT/SRF= 0.76071 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43920 0.00000 0.00000 -0.43920 0.00000 0.00000 0.00000 -0.43920 0.00000 0.00000 -0.43920 0.00000 0.00000 0.00000 0.87839 0.00000 0.00000 0.87839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91960 *10**21 V / m**2 V20 TOT/SRF= -1.66242 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95980 0.00000 0.00000 0.95980 0.00000 0.00000 0.00000 0.95980 0.00000 0.00000 0.95980 0.00000 0.00000 0.00000 -1.91960 0.00000 0.00000 -1.91960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07872 *10**21 V / m**2 V20 TOT/SRF= 0.93420 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07872 0.00000 0.00000 1.07872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38161 *10**21 V / m**2 V20 TOT/SRF= 2.92856 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69080 0.00000 0.00000 -1.69080 0.00000 0.00000 0.00000 -1.69080 0.00000 0.00000 -1.69080 0.00000 0.00000 0.00000 3.38161 0.00000 0.00000 3.38161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.021 0.000 0.000 740.021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.691 0.000 0.000 884.691 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3591034E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216226E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216226E-02 :DEN : DENSITY INTEGRALS = -19163.388065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76064 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451338 -3.3451338 -3.3410293 -3.3410293 -3.3353935 :EIG00006: -3.3345215 -1.9698917 -1.9696495 -1.9690741 -1.9690741 :EIG00011: -1.9690172 -1.9690172 -1.9689048 -1.9688850 -1.9680372 :EIG00016: -1.9679918 -1.7317814 -1.7151094 -0.7946806 -0.6966130 :EIG00021: -0.5455966 -0.5455966 -0.5190695 -0.5105330 -0.5105330 :EIG00026: -0.4260013 -0.2543127 -0.1731129 0.2467339 0.2830058 :EIG00031: 0.2857155 0.3035682 0.3035682 0.3385981 0.3385981 :EIG00036: 0.3439049 0.3945104 0.4135528 0.4135528 0.4139626 :EIG00041: 0.4139626 0.4918882 0.5300254 0.5305196 0.5573567 :EIG00046: 0.5573567 0.5723940 0.6798213 0.7547376 0.7547376 :EIG00051: 0.7580725 0.7831183 0.8341752 0.8354917 0.8365077 :EIG00056: 0.8476867 0.8476867 0.8567282 0.8567282 0.8585099 :EIG00061: 0.8619794 0.8664782 0.8664782 0.8738248 0.8823362 :EIG00066: 0.8823362 0.8997625 0.9360135 0.9628845 0.9929359 :EIG00071: 1.0102410 1.0599622 1.0797242 1.0869685 1.0869685 :EIG00076: 1.1075626 1.1075626 1.1827977 1.2506648 1.2506648 :EIG00081: 1.2673694 1.3575565 1.4378082 1.4616550 1.4616550 :EIG00086: 1.5270374 1.5308733 1.5705350 1.5767435 1.5767435 :EIG00091: 1.6784617 1.6784617 1.6930713 1.7609122 1.8689537 :EIG00096: 1.9086298 1.9086298 1.9480439 1.9673896 1.9673896 :EIG00101: 1.9685482 1.9909456 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421624 2.00000000 :BAN00039: 39 0.378792 0.441250 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442328 0.496324 2.00000000 :BAN00043: 43 0.452403 0.530028 2.00000000 :BAN00044: 44 0.460544 0.547855 1.98177554 :BAN00045: 45 0.496368 0.558855 1.93251190 :BAN00046: 46 0.498298 0.558855 1.90574389 :BAN00047: 47 0.516154 0.658470 0.09575832 :BAN00048: 48 0.519647 0.681893 0.08421034 :BAN00049: 49 0.595390 0.754738 0.00000000 :BAN00050: 50 0.595847 0.754738 0.00000000 :BAN00051: 51 0.744193 0.835028 0.00000000 :BAN00052: 52 0.783118 0.836243 0.00000000 :BAN00053: 53 0.821906 0.841638 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864369 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930355 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208051 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498975 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367754 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843489798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241846653 Ry :2S 001: 2S -59.165319236 Ry :2PP001: 2P* -50.867621471 Ry :2P 001: 2P -49.950190823 Ry :3S 001: 3S -5.834031956 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.688 0.000 0.000 -584.688 :1S 002: 1S -860.074042270 Ry :2S 002: 2S -108.206267620 Ry :2PP002: 2P* -96.562847210 Ry :2P 002: 2P -93.875559606 Ry :3S 002: 3S -12.963085630 Ry :3PP002: 3P* -9.052042410 Ry :3P 002: 3P -8.682990647 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545722027 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.295 0.000 0.000 -763.295 :1S 004: 1S -2844.676059381 Ry :2S 004: 2S -451.660227697 Ry :2PP004: 2P* -425.874535998 Ry :2P 004: 2P -395.509183103 Ry :3S 004: 3S -95.665024483 Ry :3PP004: 3P* -84.799067828 Ry :3P 004: 3P -78.880579114 Ry :3DD004: 3D* -59.858749703 Ry :3D 004: 3D -58.592589962 Ry :4S 004: 4S -18.370882598 Ry :4PP004: 4P* -14.374072436 Ry :4P 004: 4P -13.116308850 Ry :4DD004: 4D* -6.567888809 Ry :4D 004: 4D -6.349773383 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842474 0.000000 14883.132346 14888.974820 :RTO002: 2 39.260014 0.000000 34991.573746 35030.833760 :RTO003: 3 15.200785 0.000000 304.050004 319.250788 :RTO004: 4 321.195661 0.000000 350518.815141 350840.010802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234572 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000034 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0002470 for atom 1 spin 1) 0.0001008 :BIG check (qbig,qrms,qtot) 0.823D-04 0.988D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.632D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.508D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.247D+01 :INFO : Block 5 0.184D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 1.0009 Expected 0.0097 Next 0.0034 All 1.0002 :INFO : Bounds 0.100D+00 0.200D+00 0.292D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.872 RED 1.001 PRED 0.010 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.342D-02 :DIRP : |BROYD|= 0.863D-04 |PRATT|= 0.267D-03 ANGLE= 86.5 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.129D-02 ANGLE= 83.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469250 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234590 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.333 0.000 0.000 155.333 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.333 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE940:940. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87848 *10**21 V / m**2 V20 TOT/SRF= 0.76079 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43924 0.00000 0.00000 -0.43924 0.00000 0.00000 0.00000 -0.43924 0.00000 0.00000 -0.43924 0.00000 0.00000 0.00000 0.87848 0.00000 0.00000 0.87848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91969 *10**21 V / m**2 V20 TOT/SRF= -1.66250 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 -1.91969 0.00000 0.00000 -1.91969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07869 *10**21 V / m**2 V20 TOT/SRF= 0.93417 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07869 0.00000 0.00000 1.07869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38166 *10**21 V / m**2 V20 TOT/SRF= 2.92860 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69083 0.00000 0.00000 -1.69083 0.00000 0.00000 0.00000 -1.69083 0.00000 0.00000 -1.69083 0.00000 0.00000 0.00000 3.38166 0.00000 0.00000 3.38166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.001 0.000 0.000 740.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.677 0.000 0.000 884.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590864E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653778E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216232E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216232E-02 :DEN : DENSITY INTEGRALS = -19163.387720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451346 -3.3451346 -3.3410300 -3.3410300 -3.3353942 :EIG00006: -3.3345222 -1.9698918 -1.9696497 -1.9690741 -1.9690741 :EIG00011: -1.9690172 -1.9690172 -1.9689050 -1.9688851 -1.9680373 :EIG00016: -1.9679918 -1.7317824 -1.7151103 -0.7946811 -0.6966133 :EIG00021: -0.5455973 -0.5455973 -0.5190704 -0.5105339 -0.5105339 :EIG00026: -0.4260020 -0.2543135 -0.1731137 0.2467334 0.2830051 :EIG00031: 0.2857152 0.3035678 0.3035678 0.3385974 0.3385974 :EIG00036: 0.3439044 0.3945096 0.4135523 0.4135523 0.4139618 :EIG00041: 0.4139618 0.4918873 0.5300247 0.5305188 0.5573559 :EIG00046: 0.5573559 0.5723934 0.6798206 0.7547368 0.7547368 :EIG00051: 0.7580718 0.7831171 0.8341738 0.8354908 0.8365068 :EIG00056: 0.8476851 0.8476851 0.8567266 0.8567266 0.8585083 :EIG00061: 0.8619778 0.8664766 0.8664766 0.8738233 0.8823345 :EIG00066: 0.8823345 0.8997618 0.9360121 0.9628838 0.9929346 :EIG00071: 1.0102402 1.0599615 1.0797236 1.0869677 1.0869677 :EIG00076: 1.1075618 1.1075618 1.1827969 1.2506640 1.2506640 :EIG00081: 1.2673686 1.3575561 1.4378078 1.4616543 1.4616543 :EIG00086: 1.5270364 1.5308720 1.5705341 1.5767429 1.5767429 :EIG00091: 1.6784609 1.6784609 1.6930702 1.7609116 1.8689527 :EIG00096: 1.9086288 1.9086288 1.9480435 1.9673890 1.9673890 :EIG00101: 1.9685476 1.9909448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441249 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452402 0.530027 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177553 :BAN00045: 45 0.496367 0.558854 1.93251193 :BAN00046: 46 0.498297 0.558854 1.90574387 :BAN00047: 47 0.516153 0.658469 0.09575837 :BAN00048: 48 0.519646 0.681892 0.08421031 :BAN00049: 49 0.595389 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821905 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864356 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930300 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208055 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367774 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843541148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241847600 Ry :2S 001: 2S -59.165319868 Ry :2PP001: 2P* -50.867622138 Ry :2P 001: 2P -49.950191487 Ry :3S 001: 3S -5.834032646 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.664 0.000 0.000 -584.664 :1S 002: 1S -860.074040900 Ry :2S 002: 2S -108.206266671 Ry :2PP002: 2P* -96.562846182 Ry :2P 002: 2P -93.875558588 Ry :3S 002: 3S -12.963085680 Ry :3PP002: 3P* -9.052042462 Ry :3P 002: 3P -8.682990713 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723318 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.281 0.000 0.000 -763.281 :1S 004: 1S -2844.676063736 Ry :2S 004: 2S -451.660231772 Ry :2PP004: 2P* -425.874540132 Ry :2P 004: 2P -395.509187216 Ry :3S 004: 3S -95.665027968 Ry :3PP004: 3P* -84.799071345 Ry :3P 004: 3P -78.880582594 Ry :3DD004: 3D* -59.858753274 Ry :3D 004: 3D -58.592593521 Ry :4S 004: 4S -18.370885013 Ry :4PP004: 4P* -14.374074803 Ry :4P 004: 4P -13.116311151 Ry :4DD004: 4D* -6.567890979 Ry :4D 004: 4D -6.349775531 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842474 0.000000 14883.132212 14888.974686 :RTO002: 2 39.260014 0.000000 34991.573543 35030.833557 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195713 0.000000 350518.815576 350840.011288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233116 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469250 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234590 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0002485 for atom 1 spin 1) 0.0001015 :BIG check (qbig,qrms,qtot) 0.828D-04 0.996D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10886 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.507D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.189D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.9986 Expected 0.0034 Next 0.0030 All 0.9991 :INFO : Bounds 0.100D+00 0.200D+00 0.338D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.858 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.296D-02 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.265D-03 ANGLE= 86.2 DEGREES :DIRB : |BROYD|= 0.190D-04 |PRATT|= 0.129D-02 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441022 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.337 0.000 0.000 155.337 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.337 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE941:941. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87861 *10**21 V / m**2 V20 TOT/SRF= 0.76090 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 0.87861 0.00000 0.00000 0.87861 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91970 *10**21 V / m**2 V20 TOT/SRF= -1.66251 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 -1.91970 0.00000 0.00000 -1.91970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07869 *10**21 V / m**2 V20 TOT/SRF= 0.93418 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07869 0.00000 0.00000 1.07869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38171 *10**21 V / m**2 V20 TOT/SRF= 2.92865 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69086 0.00000 0.00000 -1.69086 0.00000 0.00000 0.00000 -1.69086 0.00000 0.00000 -1.69086 0.00000 0.00000 0.00000 3.38171 0.00000 0.00000 3.38171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.001 0.000 0.000 740.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.679 0.000 0.000 884.679 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980173E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980173E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216231E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216231E-02 :DEN : DENSITY INTEGRALS = -19163.387645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451343 -3.3451343 -3.3410298 -3.3410298 -3.3353945 :EIG00006: -3.3345226 -1.9698918 -1.9696497 -1.9690741 -1.9690741 :EIG00011: -1.9690172 -1.9690172 -1.9689050 -1.9688851 -1.9680373 :EIG00016: -1.9679918 -1.7317825 -1.7151105 -0.7946811 -0.6966133 :EIG00021: -0.5455974 -0.5455974 -0.5190705 -0.5105340 -0.5105340 :EIG00026: -0.4260021 -0.2543134 -0.1731136 0.2467335 0.2830052 :EIG00031: 0.2857152 0.3035677 0.3035677 0.3385973 0.3385973 :EIG00036: 0.3439045 0.3945100 0.4135523 0.4135523 0.4139618 :EIG00041: 0.4139618 0.4918871 0.5300250 0.5305187 0.5573559 :EIG00046: 0.5573559 0.5723937 0.6798207 0.7547367 0.7547367 :EIG00051: 0.7580716 0.7831169 0.8341735 0.8354910 0.8365068 :EIG00056: 0.8476848 0.8476848 0.8567263 0.8567263 0.8585080 :EIG00061: 0.8619776 0.8664762 0.8664762 0.8738230 0.8823342 :EIG00066: 0.8823342 0.8997617 0.9360118 0.9628837 0.9929344 :EIG00071: 1.0102402 1.0599615 1.0797236 1.0869678 1.0869678 :EIG00076: 1.1075618 1.1075618 1.1827970 1.2506640 1.2506640 :EIG00081: 1.2673686 1.3575560 1.4378078 1.4616544 1.4616544 :EIG00086: 1.5270365 1.5308722 1.5705341 1.5767429 1.5767429 :EIG00091: 1.6784610 1.6784610 1.6930703 1.7609116 1.8689528 :EIG00096: 1.9086289 1.9086289 1.9480434 1.9673891 1.9673891 :EIG00101: 1.9685476 1.9909449 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441249 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452403 0.530028 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177581 :BAN00045: 45 0.496367 0.558854 1.93251198 :BAN00046: 46 0.498297 0.558854 1.90574431 :BAN00047: 47 0.516154 0.658469 0.09575807 :BAN00048: 48 0.519646 0.681892 0.08420983 :BAN00049: 49 0.595389 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821904 0.841636 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864178 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930302 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208054 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367775 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843540777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848118 Ry :2S 001: 2S -59.165320188 Ry :2PP001: 2P* -50.867622488 Ry :2P 001: 2P -49.950191834 Ry :3S 001: 3S -5.834032612 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.665 0.000 0.000 -584.665 :1S 002: 1S -860.074040962 Ry :2S 002: 2S -108.206266720 Ry :2PP002: 2P* -96.562846232 Ry :2P 002: 2P -93.875558638 Ry :3S 002: 3S -12.963085688 Ry :3PP002: 3P* -9.052042470 Ry :3P 002: 3P -8.682990720 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723463 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.283 0.000 0.000 -763.283 :1S 004: 1S -2844.676064840 Ry :2S 004: 2S -451.660232779 Ry :2PP004: 2P* -425.874541160 Ry :2P 004: 2P -395.509188237 Ry :3S 004: 3S -95.665028770 Ry :3PP004: 3P* -84.799072158 Ry :3P 004: 3P -78.880583395 Ry :3DD004: 3D* -59.858754104 Ry :3D 004: 3D -58.592594348 Ry :4S 004: 4S -18.370885524 Ry :4PP004: 4P* -14.374075302 Ry :4P 004: 4P -13.116311633 Ry :4DD004: 4D* -6.567891429 Ry :4D 004: 4D -6.349775976 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842474 0.000000 14883.132240 14888.974714 :RTO002: 2 39.260013 0.000000 34991.573560 35030.833574 :RTO003: 3 15.200786 0.000000 304.050005 319.250792 :RTO004: 4 321.195727 0.000000 350518.815625 350840.011352 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152522 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0002479 for atom 1 spin 1) 0.0001013 :BIG check (qbig,qrms,qtot) 0.826D-04 0.994D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.506D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.272D+01 :INFO : Block 5 0.193D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 1.0000 Expected 0.0030 Next 0.0033 All 1.0002 :INFO : Bounds 0.100D+00 0.200D+00 0.306D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.835 RED 1.000 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.326D-02 :DIRP : |BROYD|= 0.110D-04 |PRATT|= 0.264D-03 ANGLE= 87.0 DEGREES :DIRB : |BROYD|= 0.203D-04 |PRATT|= 0.129D-02 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.336 0.000 0.000 155.336 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.396 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.336 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.336000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.396000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE942:942. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87860 *10**21 V / m**2 V20 TOT/SRF= 0.76089 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 0.87860 0.00000 0.00000 0.87860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91971 *10**21 V / m**2 V20 TOT/SRF= -1.66252 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 -1.91971 0.00000 0.00000 -1.91971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38188 *10**21 V / m**2 V20 TOT/SRF= 2.92879 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69094 0.00000 0.00000 -1.69094 0.00000 0.00000 0.00000 -1.69094 0.00000 0.00000 -1.69094 0.00000 0.00000 0.00000 3.38188 0.00000 0.00000 3.38188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.998 0.000 0.000 739.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.675 0.000 0.000 884.675 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653782E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653782E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :DEN : DENSITY INTEGRALS = -19163.387747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451343 -3.3451343 -3.3410298 -3.3410298 -3.3353945 :EIG00006: -3.3345226 -1.9698916 -1.9696494 -1.9690739 -1.9690739 :EIG00011: -1.9690170 -1.9690170 -1.9689047 -1.9688849 -1.9680370 :EIG00016: -1.9679916 -1.7317823 -1.7151102 -0.7946813 -0.6966136 :EIG00021: -0.5455973 -0.5455973 -0.5190703 -0.5105338 -0.5105338 :EIG00026: -0.4260020 -0.2543132 -0.1731134 0.2467333 0.2830052 :EIG00031: 0.2857149 0.3035675 0.3035675 0.3385974 0.3385974 :EIG00036: 0.3439045 0.3945100 0.4135521 0.4135521 0.4139620 :EIG00041: 0.4139620 0.4918872 0.5300251 0.5305188 0.5573560 :EIG00046: 0.5573560 0.5723937 0.6798207 0.7547369 0.7547369 :EIG00051: 0.7580718 0.7831173 0.8341740 0.8354911 0.8365069 :EIG00056: 0.8476854 0.8476854 0.8567269 0.8567269 0.8585086 :EIG00061: 0.8619781 0.8664769 0.8664769 0.8738236 0.8823349 :EIG00066: 0.8823349 0.8997618 0.9360123 0.9628838 0.9929347 :EIG00071: 1.0102402 1.0599615 1.0797236 1.0869678 1.0869678 :EIG00076: 1.1075619 1.1075619 1.1827969 1.2506641 1.2506641 :EIG00081: 1.2673686 1.3575561 1.4378078 1.4616544 1.4616544 :EIG00086: 1.5270366 1.5308722 1.5705342 1.5767429 1.5767429 :EIG00091: 1.6784609 1.6784609 1.6930704 1.7609116 1.8689528 :EIG00096: 1.9086289 1.9086289 1.9480434 1.9673891 1.9673891 :EIG00101: 1.9685477 1.9909448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441249 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452403 0.530028 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177581 :BAN00045: 45 0.496367 0.558854 1.93251199 :BAN00046: 46 0.498297 0.558854 1.90574430 :BAN00047: 47 0.516154 0.658469 0.09575806 :BAN00048: 48 0.519646 0.681892 0.08420984 :BAN00049: 49 0.595389 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821905 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864192 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930313 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208053 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367786 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999998 :SUM : SUM OF EIGENVALUES = -81.843530457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241849130 Ry :2S 001: 2S -59.165320740 Ry :2PP001: 2P* -50.867623105 Ry :2P 001: 2P -49.950192445 Ry :3S 001: 3S -5.834032618 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.662 0.000 0.000 -584.662 :1S 002: 1S -860.074041111 Ry :2S 002: 2S -108.206266816 Ry :2PP002: 2P* -96.562846345 Ry :2P 002: 2P -93.875558749 Ry :3S 002: 3S -12.963085453 Ry :3PP002: 3P* -9.052042232 Ry :3P 002: 3P -8.682990476 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723450 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.278 0.000 0.000 -763.278 :1S 004: 1S -2844.676063445 Ry :2S 004: 2S -451.660231404 Ry :2PP004: 2P* -425.874539781 Ry :2P 004: 2P -395.509186859 Ry :3S 004: 3S -95.665027457 Ry :3PP004: 3P* -84.799070841 Ry :3P 004: 3P -78.880582085 Ry :3DD004: 3D* -59.858752781 Ry :3D 004: 3D -58.592593026 Ry :4S 004: 4S -18.370884515 Ry :4PP004: 4P* -14.374074312 Ry :4P 004: 4P -13.116310668 Ry :4DD004: 4D* -6.567890521 Ry :4D 004: 4D -6.349775076 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842474 0.000000 14883.132261 14888.974735 :RTO002: 2 39.260006 0.000000 34991.573529 35030.833535 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195688 0.000000 350518.815753 350840.011441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152540 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000251 :DIS : CHARGE DISTANCE ( 0.0002478 for atom 1 spin 1) 0.0001019 :BIG check (qbig,qrms,qtot) 0.826D-04 0.996D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10886 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.276D+01 :INFO : Block 5 0.201D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 1.0001 Expected 0.0033 Next 0.0033 All 0.9997 :INFO : Bounds 0.100D+00 0.200D+00 0.307D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.827 RED 1.000 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.326D-02 :DIRP : |BROYD|= 0.144D-05 |PRATT|= 0.263D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.258D-05 |PRATT|= 0.129D-02 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235365 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964985 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.336 0.000 0.000 155.336 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.336 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.336000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE943:943. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87860 *10**21 V / m**2 V20 TOT/SRF= 0.76089 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 0.87860 0.00000 0.00000 0.87860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91971 *10**21 V / m**2 V20 TOT/SRF= -1.66252 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 -1.91971 0.00000 0.00000 -1.91971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38186 *10**21 V / m**2 V20 TOT/SRF= 2.92878 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 -1.69093 0.00000 0.00000 -1.69093 0.00000 0.00000 0.00000 3.38186 0.00000 0.00000 3.38186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.997 0.000 0.000 739.997 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.676 0.000 0.000 884.676 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :DEN : DENSITY INTEGRALS = -19163.387746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451344 -3.3451344 -3.3410299 -3.3410299 -3.3353946 :EIG00006: -3.3345227 -1.9698916 -1.9696495 -1.9690739 -1.9690739 :EIG00011: -1.9690170 -1.9690170 -1.9689048 -1.9688849 -1.9680370 :EIG00016: -1.9679916 -1.7317823 -1.7151102 -0.7946813 -0.6966136 :EIG00021: -0.5455973 -0.5455973 -0.5190703 -0.5105338 -0.5105338 :EIG00026: -0.4260020 -0.2543132 -0.1731133 0.2467333 0.2830052 :EIG00031: 0.2857149 0.3035675 0.3035675 0.3385974 0.3385974 :EIG00036: 0.3439045 0.3945099 0.4135521 0.4135521 0.4139620 :EIG00041: 0.4139620 0.4918871 0.5300250 0.5305187 0.5573559 :EIG00046: 0.5573559 0.5723936 0.6798207 0.7547368 0.7547368 :EIG00051: 0.7580718 0.7831173 0.8341740 0.8354910 0.8365069 :EIG00056: 0.8476854 0.8476854 0.8567269 0.8567269 0.8585086 :EIG00061: 0.8619781 0.8664769 0.8664769 0.8738236 0.8823349 :EIG00066: 0.8823349 0.8997618 0.9360123 0.9628838 0.9929347 :EIG00071: 1.0102402 1.0599615 1.0797236 1.0869679 1.0869679 :EIG00076: 1.1075619 1.1075619 1.1827969 1.2506641 1.2506641 :EIG00081: 1.2673686 1.3575561 1.4378078 1.4616544 1.4616544 :EIG00086: 1.5270366 1.5308722 1.5705343 1.5767429 1.5767429 :EIG00091: 1.6784609 1.6784609 1.6930704 1.7609117 1.8689528 :EIG00096: 1.9086290 1.9086290 1.9480434 1.9673891 1.9673891 :EIG00101: 1.9685477 1.9909448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441249 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452403 0.530027 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177583 :BAN00045: 45 0.496367 0.558854 1.93251202 :BAN00046: 46 0.498297 0.558854 1.90574433 :BAN00047: 47 0.516154 0.658469 0.09575804 :BAN00048: 48 0.519646 0.681892 0.08420978 :BAN00049: 49 0.595389 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821905 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047941 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864175 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930307 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208053 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367783 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843536442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241849274 Ry :2S 001: 2S -59.165320893 Ry :2PP001: 2P* -50.867623258 Ry :2P 001: 2P -49.950192598 Ry :3S 001: 3S -5.834032709 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.662 0.000 0.000 -584.662 :1S 002: 1S -860.074041232 Ry :2S 002: 2S -108.206266909 Ry :2PP002: 2P* -96.562846443 Ry :2P 002: 2P -93.875558846 Ry :3S 002: 3S -12.963085472 Ry :3PP002: 3P* -9.052042252 Ry :3P 002: 3P -8.682990494 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723392 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.279 0.000 0.000 -763.279 :1S 004: 1S -2844.676063339 Ry :2S 004: 2S -451.660231310 Ry :2PP004: 2P* -425.874539685 Ry :2P 004: 2P -395.509186763 Ry :3S 004: 3S -95.665027389 Ry :3PP004: 3P* -84.799070771 Ry :3P 004: 3P -78.880582017 Ry :3DD004: 3D* -59.858752709 Ry :3D 004: 3D -58.592592955 Ry :4S 004: 4S -18.370884483 Ry :4PP004: 4P* -14.374074283 Ry :4P 004: 4P -13.116310640 Ry :4DD004: 4D* -6.567890496 Ry :4D 004: 4D -6.349775052 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842474 0.000000 14883.132263 14888.974737 :RTO002: 2 39.260006 0.000000 34991.573536 35030.833542 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195687 0.000000 350518.815724 350840.011412 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213513 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235365 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964985 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000251 :DIS : CHARGE DISTANCE ( 0.0002474 for atom 1 spin 1) 0.0001019 :BIG check (qbig,qrms,qtot) 0.825D-04 0.996D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.283D+01 :INFO : Block 5 0.208D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.9998 Expected 0.0033 Next 0.0048 All 1.0000 :INFO : Bounds 0.100D+00 0.200D+00 0.210D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.811 RED 1.000 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.476D-02 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.262D-03 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.488D-04 |PRATT|= 0.129D-02 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234605 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.335 0.000 0.000 155.335 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.335 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.335000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE944:944. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87886 *10**21 V / m**2 V20 TOT/SRF= 0.76111 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43943 0.00000 0.00000 -0.43943 0.00000 0.00000 0.00000 -0.43943 0.00000 0.00000 -0.43943 0.00000 0.00000 0.00000 0.87886 0.00000 0.00000 0.87886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91970 *10**21 V / m**2 V20 TOT/SRF= -1.66251 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 0.95985 0.00000 0.00000 0.95985 0.00000 0.00000 0.00000 -1.91970 0.00000 0.00000 -1.91970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07867 *10**21 V / m**2 V20 TOT/SRF= 0.93415 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53933 0.00000 0.00000 -0.53933 0.00000 0.00000 0.00000 -0.53933 0.00000 0.00000 -0.53933 0.00000 0.00000 0.00000 1.07867 0.00000 0.00000 1.07867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89518E-01 :EFG004: EFG = 3.38190 *10**21 V / m**2 V20 TOT/SRF= 2.92881 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69095 0.00000 0.00000 -1.69095 0.00000 0.00000 0.00000 -1.69095 0.00000 0.00000 -1.69095 0.00000 0.00000 0.00000 3.38190 0.00000 0.00000 3.38190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.983 0.000 0.000 739.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.682 0.000 0.000 884.682 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653784E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216227E-02 :DEN : DENSITY INTEGRALS = -19163.387660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451332 -3.3451332 -3.3410287 -3.3410287 -3.3353942 :EIG00006: -3.3345223 -1.9698910 -1.9696488 -1.9690732 -1.9690732 :EIG00011: -1.9690163 -1.9690163 -1.9689041 -1.9688842 -1.9680364 :EIG00016: -1.9679910 -1.7317831 -1.7151111 -0.7946824 -0.6966148 :EIG00021: -0.5455982 -0.5455982 -0.5190711 -0.5105347 -0.5105347 :EIG00026: -0.4260028 -0.2543128 -0.1731129 0.2467328 0.2830056 :EIG00031: 0.2857139 0.3035665 0.3035665 0.3385978 0.3385978 :EIG00036: 0.3439048 0.3945111 0.4135512 0.4135512 0.4139625 :EIG00041: 0.4139625 0.4918876 0.5300263 0.5305191 0.5573565 :EIG00046: 0.5573565 0.5723949 0.6798206 0.7547371 0.7547371 :EIG00051: 0.7580714 0.7831167 0.8341730 0.8354916 0.8365068 :EIG00056: 0.8476845 0.8476845 0.8567260 0.8567260 0.8585077 :EIG00061: 0.8619774 0.8664760 0.8664760 0.8738227 0.8823339 :EIG00066: 0.8823339 0.8997610 0.9360116 0.9628831 0.9929342 :EIG00071: 1.0102394 1.0599615 1.0797231 1.0869677 1.0869677 :EIG00076: 1.1075615 1.1075615 1.1827964 1.2506638 1.2506638 :EIG00081: 1.2673682 1.3575561 1.4378080 1.4616542 1.4616542 :EIG00086: 1.5270370 1.5308716 1.5705345 1.5767430 1.5767430 :EIG00091: 1.6784604 1.6784604 1.6930708 1.7609116 1.8689526 :EIG00096: 1.9086289 1.9086289 1.9480431 1.9673889 1.9673889 :EIG00101: 1.9685474 1.9909444 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421622 2.00000000 :BAN00039: 39 0.378792 0.441250 2.00000000 :BAN00040: 40 0.401069 0.443068 2.00000000 :BAN00041: 41 0.413571 0.460260 2.00000000 :BAN00042: 42 0.442328 0.496324 2.00000000 :BAN00043: 43 0.452403 0.530029 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177633 :BAN00045: 45 0.496368 0.558854 1.93251155 :BAN00046: 46 0.498298 0.558854 1.90574494 :BAN00047: 47 0.516154 0.658470 0.09575771 :BAN00048: 48 0.519647 0.681892 0.08420948 :BAN00049: 49 0.595390 0.754737 0.00000000 :BAN00050: 50 0.595847 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835026 0.00000000 :BAN00052: 52 0.783117 0.836241 0.00000000 :BAN00053: 53 0.821904 0.841636 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047935 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.863945 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930326 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208049 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498977 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367779 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843524863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848742 Ry :2S 001: 2S -59.165320139 Ry :2PP001: 2P* -50.867622535 Ry :2P 001: 2P -49.950191872 Ry :3S 001: 3S -5.834031769 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.651 0.000 0.000 -584.651 :1S 002: 1S -860.074040473 Ry :2S 002: 2S -108.206266211 Ry :2PP002: 2P* -96.562845738 Ry :2P 002: 2P -93.875558142 Ry :3S 002: 3S -12.963084805 Ry :3PP002: 3P* -9.052041585 Ry :3P 002: 3P -8.682989828 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545724708 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.284 0.000 0.000 -763.284 :1S 004: 1S -2844.676065456 Ry :2S 004: 2S -451.660233223 Ry :2PP004: 2P* -425.874541644 Ry :2P 004: 2P -395.509188706 Ry :3S 004: 3S -95.665028896 Ry :3PP004: 3P* -84.799072299 Ry :3P 004: 3P -78.880583523 Ry :3DD004: 3D* -59.858754271 Ry :3D 004: 3D -58.592594510 Ry :4S 004: 4S -18.370885576 Ry :4PP004: 4P* -14.374075364 Ry :4P 004: 4P -13.116311704 Ry :4DD004: 4D* -6.567891533 Ry :4D 004: 4D -6.349776084 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842469 0.000000 14883.132250 14888.974719 :RTO002: 2 39.259994 0.000000 34991.573489 35030.833483 :RTO003: 3 15.200787 0.000000 304.050005 319.250792 :RTO004: 4 321.195695 0.000000 350518.815923 350840.011618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213527 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234605 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213484 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002470 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0002470 for atom 1 spin 1) 0.0001020 :BIG check (qbig,qrms,qtot) 0.823D-04 0.995D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10884 DISTAN 0.632D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.409D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.190D+01 :INFO : Block 2 0.500D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.302D+01 :INFO : Block 5 0.219D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0027 Expected 0.0048 Next 0.0027 All 1.0036 :INFO : Bounds 0.997D-01 0.200D+00 0.364D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.830 RED 1.003 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.275D-02 :DIRP : |BROYD|= 0.249D-04 |PRATT|= 0.263D-03 ANGLE= 78.8 DEGREES :DIRB : |BROYD|= 0.486D-04 |PRATT|= 0.129D-02 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.332 0.000 0.000 155.332 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.332 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE945:945. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87860 *10**21 V / m**2 V20 TOT/SRF= 0.76089 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 -0.43930 0.00000 0.00000 -0.43930 0.00000 0.00000 0.00000 0.87860 0.00000 0.00000 0.87860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91973 *10**21 V / m**2 V20 TOT/SRF= -1.66254 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95987 0.00000 0.00000 0.95987 0.00000 0.00000 0.00000 0.95987 0.00000 0.00000 0.95987 0.00000 0.00000 0.00000 -1.91973 0.00000 0.00000 -1.91973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93417 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89519E-01 :EFG004: EFG = 3.38178 *10**21 V / m**2 V20 TOT/SRF= 2.92871 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69089 0.00000 0.00000 -1.69089 0.00000 0.00000 0.00000 -1.69089 0.00000 0.00000 -1.69089 0.00000 0.00000 0.00000 3.38178 0.00000 0.00000 3.38178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.996 0.000 0.000 739.996 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.681 0.000 0.000 884.681 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980119E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980119E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590878E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590878E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653781E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216229E-02 :DEN : DENSITY INTEGRALS = -19163.387689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451343 -3.3451343 -3.3410298 -3.3410298 -3.3353944 :EIG00006: -3.3345225 -1.9698918 -1.9696496 -1.9690740 -1.9690740 :EIG00011: -1.9690171 -1.9690171 -1.9689049 -1.9688850 -1.9680372 :EIG00016: -1.9679917 -1.7317825 -1.7151104 -0.7946813 -0.6966136 :EIG00021: -0.5455975 -0.5455975 -0.5190705 -0.5105340 -0.5105340 :EIG00026: -0.4260021 -0.2543133 -0.1731134 0.2467334 0.2830053 :EIG00031: 0.2857149 0.3035675 0.3035675 0.3385974 0.3385974 :EIG00036: 0.3439045 0.3945100 0.4135521 0.4135521 0.4139620 :EIG00041: 0.4139620 0.4918873 0.5300251 0.5305188 0.5573560 :EIG00046: 0.5573560 0.5723937 0.6798207 0.7547368 0.7547368 :EIG00051: 0.7580717 0.7831171 0.8341737 0.8354910 0.8365069 :EIG00056: 0.8476850 0.8476850 0.8567265 0.8567265 0.8585083 :EIG00061: 0.8619778 0.8664765 0.8664765 0.8738232 0.8823345 :EIG00066: 0.8823345 0.8997617 0.9360120 0.9628837 0.9929345 :EIG00071: 1.0102401 1.0599615 1.0797236 1.0869678 1.0869678 :EIG00076: 1.1075618 1.1075618 1.1827969 1.2506640 1.2506640 :EIG00081: 1.2673686 1.3575561 1.4378078 1.4616544 1.4616544 :EIG00086: 1.5270366 1.5308721 1.5705342 1.5767429 1.5767429 :EIG00091: 1.6784609 1.6784609 1.6930704 1.7609116 1.8689528 :EIG00096: 1.9086289 1.9086289 1.9480434 1.9673891 1.9673891 :EIG00101: 1.9685476 1.9909448 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441250 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452403 0.530028 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177579 :BAN00045: 45 0.496367 0.558854 1.93251191 :BAN00046: 46 0.498297 0.558854 1.90574424 :BAN00047: 47 0.516154 0.658469 0.09575813 :BAN00048: 48 0.519646 0.681892 0.08420994 :BAN00049: 49 0.595389 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821904 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864217 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930307 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208053 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367778 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843539250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848541 Ry :2S 001: 2S -59.165320448 Ry :2PP001: 2P* -50.867622773 Ry :2P 001: 2P -49.950192117 Ry :3S 001: 3S -5.834032585 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.661 0.000 0.000 -584.661 :1S 002: 1S -860.074041197 Ry :2S 002: 2S -108.206266892 Ry :2PP002: 2P* -96.562846420 Ry :2P 002: 2P -93.875558824 Ry :3S 002: 3S -12.963085601 Ry :3PP002: 3P* -9.052042381 Ry :3P 002: 3P -8.682990627 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723498 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.284 0.000 0.000 -763.284 :1S 004: 1S -2844.676064126 Ry :2S 004: 2S -451.660232087 Ry :2PP004: 2P* -425.874540464 Ry :2P 004: 2P -395.509187542 Ry :3S 004: 3S -95.665028138 Ry :3PP004: 3P* -84.799071522 Ry :3P 004: 3P -78.880582764 Ry :3DD004: 3D* -59.858753463 Ry :3D 004: 3D -58.592593708 Ry :4S 004: 4S -18.370885084 Ry :4PP004: 4P* -14.374074873 Ry :4P 004: 4P -13.116311219 Ry :4DD004: 4D* -6.567891047 Ry :4D 004: 4D -6.349775598 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842473 0.000000 14883.132250 14888.974723 :RTO002: 2 39.260010 0.000000 34991.573549 35030.833559 :RTO003: 3 15.200786 0.000000 304.050005 319.250791 :RTO004: 4 321.195708 0.000000 350518.815673 350840.011380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213485 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0002474 for atom 1 spin 1) 0.0001014 :BIG check (qbig,qrms,qtot) 0.825D-04 0.994D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.408D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.488D+00 :INFO : Block 3 0.163D+01 :INFO : Block 4 0.389D+01 :INFO : Block 5 0.301D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.9972 Expected 0.0027 Next 0.0030 All 0.9966 :INFO : Bounds 0.100D+00 0.200D+00 0.331D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.161 RED 0.997 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.302D-02 :DIRP : |BROYD|= 0.172D-04 |PRATT|= 0.286D-03 ANGLE= 118.8 DEGREES :DIRB : |BROYD|= 0.514D-04 |PRATT|= 0.129D-02 ANGLE= 153.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4235347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234598 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213487 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964984 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.335 0.000 0.000 155.335 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.397 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.335 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.335000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.397000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE946:946. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.87871 *10**21 V / m**2 V20 TOT/SRF= 0.76098 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43935 0.00000 0.00000 -0.43935 0.00000 0.00000 0.00000 -0.43935 0.00000 0.00000 -0.43935 0.00000 0.00000 0.00000 0.87871 0.00000 0.00000 0.87871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.91962 *10**21 V / m**2 V20 TOT/SRF= -1.66244 -0.02179 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95981 0.00000 0.00000 0.95981 0.00000 0.00000 0.00000 0.95981 0.00000 0.00000 0.95981 0.00000 0.00000 0.00000 -1.91962 0.00000 0.00000 -1.91962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63873E+00 :EFG003: EFG = 1.07868 *10**21 V / m**2 V20 TOT/SRF= 0.93416 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 -0.53934 0.00000 0.00000 -0.53934 0.00000 0.00000 0.00000 1.07868 0.00000 0.00000 1.07868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89518E-01 :EFG004: EFG = 3.38180 *10**21 V / m**2 V20 TOT/SRF= 2.92872 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69090 0.00000 0.00000 -1.69090 0.00000 0.00000 0.00000 -1.69090 0.00000 0.00000 -1.69090 0.00000 0.00000 0.00000 3.38180 0.00000 0.00000 3.38180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.006 0.000 0.000 740.006 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.670 0.000 0.000 884.670 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3980135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590915E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3590915E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653785E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216230E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216230E-02 :DEN : DENSITY INTEGRALS = -19163.387711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19776 -0.28837 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19776 -0.83430 v5,v5c,v5x -1.04902 -0.28837 -0.76065 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96920 -0.63480 v5,v5c,v5x 0.33439 0.96920 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451340 -3.3451340 -3.3410295 -3.3410295 -3.3353946 :EIG00006: -3.3345226 -1.9698914 -1.9696492 -1.9690736 -1.9690736 :EIG00011: -1.9690167 -1.9690167 -1.9689045 -1.9688846 -1.9680368 :EIG00016: -1.9679914 -1.7317826 -1.7151105 -0.7946814 -0.6966136 :EIG00021: -0.5455975 -0.5455975 -0.5190706 -0.5105341 -0.5105341 :EIG00026: -0.4260022 -0.2543134 -0.1731135 0.2467333 0.2830052 :EIG00031: 0.2857149 0.3035675 0.3035675 0.3385973 0.3385973 :EIG00036: 0.3439045 0.3945101 0.4135521 0.4135521 0.4139619 :EIG00041: 0.4139619 0.4918872 0.5300254 0.5305188 0.5573559 :EIG00046: 0.5573559 0.5723940 0.6798206 0.7547368 0.7547368 :EIG00051: 0.7580716 0.7831170 0.8341736 0.8354911 0.8365067 :EIG00056: 0.8476850 0.8476850 0.8567265 0.8567265 0.8585082 :EIG00061: 0.8619778 0.8664765 0.8664765 0.8738232 0.8823344 :EIG00066: 0.8823344 0.8997616 0.9360120 0.9628836 0.9929345 :EIG00071: 1.0102400 1.0599614 1.0797235 1.0869677 1.0869677 :EIG00076: 1.1075617 1.1075617 1.1827968 1.2506639 1.2506639 :EIG00081: 1.2673685 1.3575560 1.4378078 1.4616543 1.4616543 :EIG00086: 1.5270365 1.5308720 1.5705340 1.5767427 1.5767427 :EIG00091: 1.6784608 1.6784608 1.6930703 1.7609115 1.8689527 :EIG00096: 1.9086287 1.9086287 1.9480433 1.9673890 1.9673890 :EIG00101: 1.9685475 1.9909447 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370282 0.421623 2.00000000 :BAN00039: 39 0.378791 0.441249 2.00000000 :BAN00040: 40 0.401070 0.443068 2.00000000 :BAN00041: 41 0.413572 0.460259 2.00000000 :BAN00042: 42 0.442327 0.496323 2.00000000 :BAN00043: 43 0.452403 0.530028 2.00000000 :BAN00044: 44 0.460543 0.547855 1.98177591 :BAN00045: 45 0.496367 0.558854 1.93251207 :BAN00046: 46 0.498297 0.558854 1.90574455 :BAN00047: 47 0.516154 0.658469 0.09575788 :BAN00048: 48 0.519646 0.681892 0.08420959 :BAN00049: 49 0.595390 0.754737 0.00000000 :BAN00050: 50 0.595846 0.754737 0.00000000 :BAN00051: 51 0.744192 0.835027 0.00000000 :BAN00052: 52 0.783117 0.836242 0.00000000 :BAN00053: 53 0.821904 0.841637 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04188 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047944 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2001 0.0260 2.1174 4.3041 0.0000 1.3109 1.2885 1.1587 2.4420 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1282 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.864070 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599610.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6849 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.930316 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208053 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498976 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367785 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000005 :SUM : SUM OF EIGENVALUES = -81.843523716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241848169 Ry :2S 001: 2S -59.165320021 Ry :2PP001: 2P* -50.867622349 Ry :2P 001: 2P -49.950191693 Ry :3S 001: 3S -5.834032391 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.667 0.000 0.000 -584.667 :1S 002: 1S -860.074040326 Ry :2S 002: 2S -108.206266161 Ry :2PP002: 2P* -96.562845663 Ry :2P 002: 2P -93.875558071 Ry :3S 002: 3S -12.963085182 Ry :3PP002: 3P* -9.052041967 Ry :3P 002: 3P -8.682990219 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545723380 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.275 0.000 0.000 -763.275 :1S 004: 1S -2844.676064610 Ry :2S 004: 2S -451.660232476 Ry :2PP004: 2P* -425.874540874 Ry :2P 004: 2P -395.509187944 Ry :3S 004: 3S -95.665028329 Ry :3PP004: 3P* -84.799071722 Ry :3P 004: 3P -78.880582955 Ry :3DD004: 3D* -59.858753680 Ry :3D 004: 3D -58.592593922 Ry :4S 004: 4S -18.370885107 Ry :4PP004: 4P* -14.374074895 Ry :4P 004: 4P -13.116311235 Ry :4DD004: 4D* -6.567891060 Ry :4D 004: 4D -6.349775610 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842475 0.000000 14883.132245 14888.974719 :RTO002: 2 39.260004 0.000000 34991.573527 35030.833531 :RTO003: 3 15.200785 0.000000 304.050005 319.250791 :RTO004: 4 321.195704 0.000000 350518.815785 350840.011488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4152577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213510 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4235347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234598 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213487 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964984 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0002487 for atom 1 spin 1) 0.0001018 :BIG check (qbig,qrms,qtot) 0.829D-04 0.998D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10885 DISTAN 0.633D-03 % :CHARG: CLM CHARGE TOTAL 7.36673 DISTAN 0.410D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.481D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.101D+02 :INFO : Block 5 0.401D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 1.0038 Expected 0.0030 Next 0.3159 All 1.0039 :INFO : Bounds 0.997D-01 0.200D+00 0.317D+00 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 4.282 RED 1.004 PRED 0.003 NEXT 0.316 :INFO : DMIXM and Projections 0.997D-01 0.316D+00 :DIRP : |BROYD|= 0.387D-02 |PRATT|= 0.294D-03 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.116D-01 |PRATT|= 0.129D-02 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4243283 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233180 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212906 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441014 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.339 0.000 0.000 155.339 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.339 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE947:947. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.84162 *10**21 V / m**2 V20 TOT/SRF= 0.72886 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42081 0.00000 0.00000 -0.42081 0.00000 0.00000 0.00000 -0.42081 0.00000 0.00000 -0.42081 0.00000 0.00000 0.00000 0.84162 0.00000 0.00000 0.84162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93736 *10**21 V / m**2 V20 TOT/SRF= -1.67780 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96868 0.00000 0.00000 0.96868 0.00000 0.00000 0.00000 0.96868 0.00000 0.00000 0.96868 0.00000 0.00000 0.00000 -1.93736 0.00000 0.00000 -1.93736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63883E+00 :EFG003: EFG = 1.08022 *10**21 V / m**2 V20 TOT/SRF= 0.93550 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 -0.54011 0.00000 0.00000 -0.54011 0.00000 0.00000 0.00000 1.08022 0.00000 0.00000 1.08022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89601E-01 :EFG004: EFG = 3.37573 *10**21 V / m**2 V20 TOT/SRF= 2.92347 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68786 0.00000 0.00000 -1.68786 0.00000 0.00000 0.00000 -1.68786 0.00000 0.00000 -1.68786 0.00000 0.00000 0.00000 3.37573 0.00000 0.00000 3.37573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.634 0.000 0.000 739.634 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.487 0.000 0.000 885.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983868E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584727E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652794E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :DEN : DENSITY INTEGRALS = -19163.390784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19778 -0.28855 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19778 -0.83433 v5,v5c,v5x -1.04915 -0.28855 -0.76060 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33448 0.96929 -0.63481 v5,v5c,v5x 0.33448 0.96929 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452401 -3.3452401 -3.3411360 -3.3411360 -3.3353639 :EIG00006: -3.3344919 -1.9699725 -1.9697304 -1.9691532 -1.9691532 :EIG00011: -1.9690963 -1.9690963 -1.9689852 -1.9689653 -1.9681160 :EIG00016: -1.9680705 -1.7317238 -1.7150522 -0.7946172 -0.6965512 :EIG00021: -0.5455357 -0.5455357 -0.5190113 -0.5104734 -0.5104734 :EIG00026: -0.4259494 -0.2543229 -0.1731304 0.2467660 0.2830033 :EIG00031: 0.2857769 0.3036307 0.3036307 0.3385965 0.3385965 :EIG00036: 0.3438795 0.3944297 0.4136068 0.4136068 0.4139531 :EIG00041: 0.4139531 0.4918868 0.5299058 0.5305201 0.5573483 :EIG00046: 0.5573483 0.5722912 0.6798370 0.7547328 0.7547328 :EIG00051: 0.7581131 0.7831653 0.8342354 0.8354455 0.8365330 :EIG00056: 0.8477428 0.8477428 0.8567822 0.8567822 0.8585641 :EIG00061: 0.8620271 0.8665325 0.8665325 0.8738758 0.8823915 :EIG00066: 0.8823915 0.8998232 0.9360591 0.9629367 0.9929786 :EIG00071: 1.0103026 1.0599912 1.0797641 1.0869941 1.0869941 :EIG00076: 1.1076044 1.1076044 1.1828396 1.2506896 1.2506896 :EIG00081: 1.2674128 1.3575738 1.4378188 1.4616846 1.4616846 :EIG00086: 1.5270355 1.5309122 1.5705528 1.5767728 1.5767728 :EIG00091: 1.6785047 1.6785047 1.6930702 1.7609374 1.8689818 :EIG00096: 1.9086633 1.9086633 1.9480939 1.9674183 1.9674183 :EIG00101: 1.9685863 1.9909914 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370268 0.421674 2.00000000 :BAN00039: 39 0.378767 0.441235 2.00000000 :BAN00040: 40 0.401124 0.443061 2.00000000 :BAN00041: 41 0.413627 0.460204 2.00000000 :BAN00042: 42 0.442309 0.496322 2.00000000 :BAN00043: 43 0.452398 0.529908 2.00000000 :BAN00044: 44 0.460544 0.547856 1.98172274 :BAN00045: 45 0.496288 0.558847 1.93250188 :BAN00046: 46 0.498262 0.558847 1.90564616 :BAN00047: 47 0.516085 0.658455 0.09582625 :BAN00048: 48 0.519609 0.681900 0.08430298 :BAN00049: 49 0.595331 0.754733 0.00000000 :BAN00050: 50 0.595789 0.754733 0.00000000 :BAN00051: 51 0.744192 0.835083 0.00000000 :BAN00052: 52 0.783165 0.836302 0.00000000 :BAN00053: 53 0.821954 0.841694 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2006 0.0260 2.1174 4.3041 0.0000 1.3107 1.2891 1.1591 2.4416 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0620 -3.3023 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3810 0.3596 0.3959 6.1287 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.907856 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5392 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3905 1.5869 0.3954 0.0571 0.4683 0.0099 0.4787 :VZZ002: EFG INSIDE SPHERE 2 = -1.928993 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6984 0.1706 -0.5868 0.0298 -0.6599 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208321 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498898 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366984 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844601235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7679255568 = 26.2154195652 sum_i Sigma_oo(i)*n(i)/2= 82.1428721364 *n/2= 82.1130098162 :EORB -0.638715661324 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241902675 Ry :2S 001: 2S -59.165393639 Ry :2PP001: 2P* -50.867693717 Ry :2P 001: 2P -49.950263270 Ry :3S 001: 3S -5.834095556 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.511 0.000 0.000 -584.511 :1S 002: 1S -860.074166171 Ry :2S 002: 2S -108.206375665 Ry :2PP002: 2P* -96.562957702 Ry :2P 002: 2P -93.875669787 Ry :3S 002: 3S -12.963169814 Ry :3PP002: 3P* -9.052125998 Ry :3P 002: 3P -8.683073694 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545694924 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.007 0.000 0.000 -764.007 :1S 004: 1S -2844.675888882 Ry :2S 004: 2S -451.660080512 Ry :2PP004: 2P* -425.874383579 Ry :2P 004: 2P -395.509032542 Ry :3S 004: 3S -95.664924694 Ry :3PP004: 3P* -84.798965749 Ry :3P 004: 3P -78.880479345 Ry :3DD004: 3D* -59.858643490 Ry :3D 004: 3D -58.592484574 Ry :4S 004: 4S -18.370824016 Ry :4PP004: 4P* -14.374014509 Ry :4P 004: 4P -13.116252273 Ry :4DD004: 4D* -6.567833492 Ry :4D 004: 4D -6.349718407 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842486 0.000000 14883.131780 14888.974266 :RTO002: 2 39.261588 0.000000 34991.577057 35030.838645 :RTO003: 3 15.200907 0.000000 304.050014 319.250922 :RTO004: 4 321.196173 0.000000 350518.789920 350839.986093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233312 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213420 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4243283 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233180 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212906 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000550 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001013 :DIS : CHARGE DISTANCE ( 0.0005022 for atom 1 spin 1) 0.0001774 :BIG check (qbig,qrms,qtot) 0.167D-03 0.183D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11233 DISTAN 0.810D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.171D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.189D+01 :INFO : Block 2 0.492D+00 :INFO : Block 3 0.163D+01 :INFO : Block 4 0.412D+01 :INFO : Block 5 0.254D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.9517 Expected 0.3159 Next 0.9191 All 0.4855 :INFO : Bounds 0.200D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 0.952 PRED 0.316 NEXT 0.919 :INFO : DMIXM and Projections 0.109D+00 0.919D+00 :DIRP : |BROYD|= 0.830D-03 |PRATT|= 0.371D-03 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.683D-03 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4240715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213046 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.123 0.000 0.000 155.123 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.480 0.000 0.000 121.480 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.123 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.480000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE948:948. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84703 *10**21 V / m**2 V20 TOT/SRF= 0.73355 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42352 0.00000 0.00000 -0.42352 0.00000 0.00000 0.00000 -0.42352 0.00000 0.00000 -0.42352 0.00000 0.00000 0.00000 0.84703 0.00000 0.00000 0.84703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93801 *10**21 V / m**2 V20 TOT/SRF= -1.67837 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96900 0.00000 0.00000 0.96900 0.00000 0.00000 0.00000 0.96900 0.00000 0.00000 0.96900 0.00000 0.00000 0.00000 -1.93801 0.00000 0.00000 -1.93801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07979 *10**21 V / m**2 V20 TOT/SRF= 0.93512 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53989 0.00000 0.00000 -0.53989 0.00000 0.00000 0.00000 -0.53989 0.00000 0.00000 -0.53989 0.00000 0.00000 0.00000 1.07979 0.00000 0.00000 1.07979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89557E-01 :EFG004: EFG = 3.37705 *10**21 V / m**2 V20 TOT/SRF= 2.92461 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68852 0.00000 0.00000 -1.68852 0.00000 0.00000 0.00000 -1.68852 0.00000 0.00000 -1.68852 0.00000 0.00000 0.00000 3.37705 0.00000 0.00000 3.37705 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.422 0.000 0.000 739.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.616 0.000 0.000 885.616 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653020E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653020E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216190E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216190E-02 :DEN : DENSITY INTEGRALS = -19163.390835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28846 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19775 -0.83432 v5,v5c,v5x -1.04907 -0.28846 -0.76061 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33446 0.96926 -0.63480 v5,v5c,v5x 0.33446 0.96926 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451374 -3.3451374 -3.3410329 -3.3410329 -3.3352787 :EIG00006: -3.3344067 -1.9699436 -1.9697014 -1.9691237 -1.9691237 :EIG00011: -1.9690668 -1.9690668 -1.9689564 -1.9689365 -1.9680862 :EIG00016: -1.9680408 -1.7317653 -1.7150934 -0.7946593 -0.6965944 :EIG00021: -0.5455776 -0.5455776 -0.5190491 -0.5105147 -0.5105147 :EIG00026: -0.4259839 -0.2543039 -0.1731126 0.2467490 0.2830298 :EIG00031: 0.2857353 0.3035903 0.3035903 0.3386375 0.3386375 :EIG00036: 0.3439090 0.3945138 0.4135766 0.4135766 0.4139923 :EIG00041: 0.4139923 0.4919546 0.5300028 0.5305721 0.5574085 :EIG00046: 0.5574085 0.5723888 0.6798357 0.7547660 0.7547660 :EIG00051: 0.7581019 0.7831369 0.8341888 0.8354884 0.8365281 :EIG00056: 0.8476987 0.8476987 0.8567411 0.8567411 0.8585215 :EIG00061: 0.8619945 0.8664903 0.8664903 0.8738353 0.8823476 :EIG00066: 0.8823476 0.8997852 0.9360322 0.9629050 0.9929569 :EIG00071: 1.0102624 1.0599960 1.0797458 1.0869871 1.0869871 :EIG00076: 1.1075834 1.1075834 1.1828222 1.2506806 1.2506806 :EIG00081: 1.2673977 1.3575729 1.4378244 1.4616762 1.4616762 :EIG00086: 1.5270616 1.5308904 1.5705617 1.5767798 1.5767798 :EIG00091: 1.6784844 1.6784844 1.6930916 1.7609354 1.8689778 :EIG00096: 1.9086613 1.9086613 1.9480761 1.9674113 1.9674113 :EIG00101: 1.9685708 1.9909757 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370296 0.421641 2.00000000 :BAN00039: 39 0.378817 0.441298 2.00000000 :BAN00040: 40 0.401090 0.443124 2.00000000 :BAN00041: 41 0.413596 0.460285 2.00000000 :BAN00042: 42 0.442373 0.496391 2.00000000 :BAN00043: 43 0.452418 0.530005 2.00000000 :BAN00044: 44 0.460557 0.547899 1.98173820 :BAN00045: 45 0.496376 0.558905 1.93245267 :BAN00046: 46 0.498337 0.558905 1.90565416 :BAN00047: 47 0.516149 0.658491 0.09582785 :BAN00048: 48 0.519680 0.681906 0.08432712 :BAN00049: 49 0.595415 0.754766 0.00000000 :BAN00050: 50 0.595872 0.754766 0.00000000 :BAN00051: 51 0.744221 0.835043 0.00000000 :BAN00052: 52 0.783137 0.836257 0.00000000 :BAN00053: 53 0.821922 0.841651 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3117 1.2887 1.1587 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1291 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.856721 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823859 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599310.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922952 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208628 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498911 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367361 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.843173266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241785498 Ry :2S 001: 2S -59.165273611 Ry :2PP001: 2P* -50.867573747 Ry :2P 001: 2P -49.950143298 Ry :3S 001: 3S -5.833996240 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.406 0.000 0.000 -584.406 :1S 002: 1S -860.074122182 Ry :2S 002: 2S -108.206336193 Ry :2PP002: 2P* -96.562917460 Ry :2P 002: 2P -93.875629643 Ry :3S 002: 3S -12.963139422 Ry :3PP002: 3P* -9.052095758 Ry :3P 002: 3P -8.683043638 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545727913 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.087 0.000 0.000 -764.087 :1S 004: 1S -2844.675974755 Ry :2S 004: 2S -451.660158841 Ry :2PP004: 2P* -425.874463591 Ry :2P 004: 2P -395.509111957 Ry :3S 004: 3S -95.664987770 Ry :3PP004: 3P* -84.799029571 Ry :3P 004: 3P -78.880542402 Ry :3DD004: 3D* -59.858708642 Ry :3D 004: 3D -58.592549456 Ry :4S 004: 4S -18.370872257 Ry :4PP004: 4P* -14.374062405 Ry :4P 004: 4P -13.116299572 Ry :4DD004: 4D* -6.567879966 Ry :4D 004: 4D -6.349764709 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842197 0.000000 14883.131327 14888.973524 :RTO002: 2 39.260675 0.000000 34991.575901 35030.836577 :RTO003: 3 15.200872 0.000000 304.050009 319.250882 :RTO004: 4 321.196112 0.000000 350518.797263 350839.993374 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479303 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213325 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963999 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4240715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213046 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002425 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000323 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000799 :DIS : CHARGE DISTANCE ( 0.0007416 for atom 1 spin 1) 0.0002741 :BIG check (qbig,qrms,qtot) 0.247D-03 0.278D-03 0.274D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11139 DISTAN 0.682D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.499D+00 :INFO : Block 3 0.154D+01 :INFO : Block 4 0.364D+01 :INFO : Block 5 0.228D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 1.2386 Expected 0.9191 Next 0.6210 All 1.3756 :INFO : Bounds 0.791D-01 0.200D+00 0.161D+00 0.791D-01 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 1.239 PRED 0.919 NEXT 0.621 :INFO : DMIXM and Projections 0.791D-01 0.621D+00 :DIRP : |BROYD|= 0.433D-03 |PRATT|= 0.220D-03 ANGLE= 153.1 DEGREES :DIRB : |BROYD|= 0.732D-03 |PRATT|= 0.677D-03 ANGLE= 138.5 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212981 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449264 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.016 0.000 0.000 155.016 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.529 0.000 0.000 121.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.016 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.016000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.529000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE949:949. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55274E+00 :EFG001: EFG = 0.84756 *10**21 V / m**2 V20 TOT/SRF= 0.73401 -0.03430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42378 0.00000 0.00000 -0.42378 0.00000 0.00000 0.00000 -0.42378 0.00000 0.00000 -0.42378 0.00000 0.00000 0.00000 0.84756 0.00000 0.00000 0.84756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93644 *10**21 V / m**2 V20 TOT/SRF= -1.67700 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96822 0.00000 0.00000 0.96822 0.00000 0.00000 0.00000 0.96822 0.00000 0.00000 0.96822 0.00000 0.00000 0.00000 -1.93644 0.00000 0.00000 -1.93644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63881E+00 :EFG003: EFG = 1.08001 *10**21 V / m**2 V20 TOT/SRF= 0.93531 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 -0.54000 0.00000 0.00000 -0.54000 0.00000 0.00000 0.00000 1.08001 0.00000 0.00000 1.08001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89587E-01 :EFG004: EFG = 3.37640 *10**21 V / m**2 V20 TOT/SRF= 2.92405 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 -1.68820 0.00000 0.00000 -1.68820 0.00000 0.00000 0.00000 3.37640 0.00000 0.00000 3.37640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.735 0.000 0.000 739.735 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.450 0.000 0.000 885.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652926E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652926E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216187E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216187E-02 :DEN : DENSITY INTEGRALS = -19163.390231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28852 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63655 0.19777 -0.83433 v5,v5c,v5x -1.04913 -0.28852 -0.76061 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33447 0.96928 -0.63481 v5,v5c,v5x 0.33447 0.96928 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3452279 -3.3452279 -3.3411237 -3.3411237 -3.3353736 :EIG00006: -3.3345017 -1.9699542 -1.9697120 -1.9691348 -1.9691348 :EIG00011: -1.9690779 -1.9690779 -1.9689669 -1.9689470 -1.9680974 :EIG00016: -1.9680520 -1.7317345 -1.7150629 -0.7946278 -0.6965614 :EIG00021: -0.5455466 -0.5455466 -0.5190215 -0.5104842 -0.5104842 :EIG00026: -0.4259583 -0.2543186 -0.1731245 0.2467610 0.2830049 :EIG00031: 0.2857668 0.3036204 0.3036204 0.3385966 0.3385966 :EIG00036: 0.3438829 0.3944406 0.4135975 0.4135975 0.4139555 :EIG00041: 0.4139555 0.4918837 0.5299205 0.5305179 0.5573483 :EIG00046: 0.5573483 0.5723042 0.6798358 0.7547337 0.7547337 :EIG00051: 0.7581058 0.7831572 0.8342237 0.8354516 0.8365302 :EIG00056: 0.8477318 0.8477318 0.8567718 0.8567718 0.8585535 :EIG00061: 0.8620181 0.8665217 0.8665217 0.8738659 0.8823804 :EIG00066: 0.8823804 0.8998131 0.9360501 0.9629280 0.9929712 :EIG00071: 1.0102921 1.0599866 1.0797587 1.0869908 1.0869908 :EIG00076: 1.1075978 1.1075978 1.1828334 1.2506865 1.2506865 :EIG00081: 1.2674059 1.3575717 1.4378192 1.4616810 1.4616810 :EIG00086: 1.5270375 1.5309069 1.5705527 1.5767691 1.5767691 :EIG00091: 1.6784988 1.6784988 1.6930709 1.7609338 1.8689780 :EIG00096: 1.9086592 1.9086592 1.9480863 1.9674151 1.9674151 :EIG00101: 1.9685809 1.9909841 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370270 0.421666 2.00000000 :BAN00039: 39 0.378771 0.441235 2.00000000 :BAN00040: 40 0.401115 0.443061 2.00000000 :BAN00041: 41 0.413618 0.460211 2.00000000 :BAN00042: 42 0.442310 0.496319 2.00000000 :BAN00043: 43 0.452399 0.529923 2.00000000 :BAN00044: 44 0.460545 0.547854 1.98173233 :BAN00045: 45 0.496297 0.558847 1.93250677 :BAN00046: 46 0.498265 0.558847 1.90566435 :BAN00047: 47 0.516094 0.658456 0.09581693 :BAN00048: 48 0.519612 0.681900 0.08428769 :BAN00049: 49 0.595337 0.754734 0.00000000 :BAN00050: 50 0.595795 0.754734 0.00000000 :BAN00051: 51 0.744192 0.835072 0.00000000 :BAN00052: 52 0.783157 0.836290 0.00000000 :BAN00053: 53 0.821944 0.841683 0.00000000 Energy to separate low and high energystates: 0.16836 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04186 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63118 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2016 0.0260 2.1174 4.3041 0.0000 1.3118 1.2888 1.1588 2.4422 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0620 -3.3023 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3067 0.3811 0.3595 0.3960 6.1297 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.853308 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1142 -0.1959 0.0126 -0.3741 9.9609 -1.9689 0.0003 -1.6851 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5866 0.3954 0.0571 0.4683 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.920482 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421291 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6943 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208807 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498827 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5232 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.367971 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.844840312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241898892 Ry :2S 001: 2S -59.165388650 Ry :2PP001: 2P* -50.867688894 Ry :2P 001: 2P -49.950258431 Ry :3S 001: 3S -5.834090599 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.574 0.000 0.000 -584.574 :1S 002: 1S -860.074138962 Ry :2S 002: 2S -108.206351333 Ry :2PP002: 2P* -96.562932908 Ry :2P 002: 2P -93.875645053 Ry :3S 002: 3S -12.963150534 Ry :3PP002: 3P* -9.052106831 Ry :3P 002: 3P -8.683054641 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545699006 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.968 0.000 0.000 -763.968 :1S 004: 1S -2844.675918232 Ry :2S 004: 2S -451.660106291 Ry :2PP004: 2P* -425.874410158 Ry :2P 004: 2P -395.509058837 Ry :3S 004: 3S -95.664943279 Ry :3PP004: 3P* -84.798984683 Ry :3P 004: 3P -78.880497926 Ry :3DD004: 3D* -59.858663049 Ry :3D 004: 3D -58.592504008 Ry :4S 004: 4S -18.370836166 Ry :4PP004: 4P* -14.374026539 Ry :4P 004: 4P -13.116264074 Ry :4DD004: 4D* -6.567845032 Ry :4D 004: 4D -6.349729886 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842447 0.000000 14883.131912 14888.974359 :RTO002: 2 39.260815 0.000000 34991.576590 35030.837405 :RTO003: 3 15.200872 0.000000 304.050011 319.250883 :RTO004: 4 321.195531 0.000000 350518.793343 350839.988874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4134815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0485444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212906 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212981 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000217 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001147 :DIS : CHARGE DISTANCE ( 0.0012852 for atom 1 spin 1) 0.0004499 :BIG check (qbig,qrms,qtot) 0.428D-03 0.475D-03 0.450D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11189 DISTAN 0.828D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.438D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.504D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.355D+01 :INFO : Block 5 0.213D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 1.4603 Expected 0.6210 Next 0.3090 All 1.6286 :INFO : Bounds 0.486D-01 0.200D+00 0.324D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.715 RED 1.460 PRED 0.621 NEXT 0.309 :INFO : DMIXM and Projections 0.486D-01 0.309D+00 :DIRP : |BROYD|= 0.295D-03 |PRATT|= 0.163D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.903D-03 |PRATT|= 0.676D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4241255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233255 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213015 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.161 0.000 0.000 155.161 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.482 0.000 0.000 121.482 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.161 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.482 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.482000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE950:950. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84243 *10**21 V / m**2 V20 TOT/SRF= 0.72957 -0.03429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42122 0.00000 0.00000 -0.42122 0.00000 0.00000 0.00000 -0.42122 0.00000 0.00000 -0.42122 0.00000 0.00000 0.00000 0.84243 0.00000 0.00000 0.84243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34394E+00 :EFG002: EFG = -1.93975 *10**21 V / m**2 V20 TOT/SRF= -1.67987 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96988 0.00000 0.00000 0.96988 0.00000 0.00000 0.00000 0.96988 0.00000 0.00000 0.96988 0.00000 0.00000 0.00000 -1.93975 0.00000 0.00000 -1.93975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63878E+00 :EFG003: EFG = 1.07991 *10**21 V / m**2 V20 TOT/SRF= 0.93523 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53995 0.00000 0.00000 -0.53995 0.00000 0.00000 0.00000 -0.53995 0.00000 0.00000 -0.53995 0.00000 0.00000 0.00000 1.07991 0.00000 0.00000 1.07991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89564E-01 :EFG004: EFG = 3.37659 *10**21 V / m**2 V20 TOT/SRF= 2.92422 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68830 0.00000 0.00000 -1.68830 0.00000 0.00000 0.00000 -1.68830 0.00000 0.00000 -1.68830 0.00000 0.00000 0.00000 3.37659 0.00000 0.00000 3.37659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.441 0.000 0.000 739.441 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.595 0.000 0.000 885.595 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584489E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584489E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652946E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652946E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216186E-02 :DEN : DENSITY INTEGRALS = -19163.390807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19775 -0.28848 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19775 -0.83432 v5,v5c,v5x -1.04908 -0.28848 -0.76060 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33446 0.96927 -0.63481 v5,v5c,v5x 0.33446 0.96927 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451516 -3.3451516 -3.3410472 -3.3410472 -3.3352750 :EIG00006: -3.3344029 -1.9699542 -1.9697120 -1.9691342 -1.9691342 :EIG00011: -1.9690773 -1.9690773 -1.9689669 -1.9689471 -1.9680966 :EIG00016: -1.9680512 -1.7317591 -1.7150873 -0.7946523 -0.6965870 :EIG00021: -0.5455712 -0.5455712 -0.5190432 -0.5105085 -0.5105085 :EIG00026: -0.4259784 -0.2543070 -0.1731165 0.2467518 0.2830281 :EIG00031: 0.2857422 0.3035972 0.3035972 0.3386361 0.3386361 :EIG00036: 0.3439047 0.3945023 0.4135828 0.4135828 0.4139896 :EIG00041: 0.4139896 0.4919546 0.5299872 0.5305720 0.5574063 :EIG00046: 0.5574063 0.5723747 0.6798361 0.7547640 0.7547640 :EIG00051: 0.7581055 0.7831416 0.8341958 0.8354813 0.8365295 :EIG00056: 0.8477052 0.8477052 0.8567471 0.8567471 0.8585276 :EIG00061: 0.8619995 0.8664965 0.8664965 0.8738411 0.8823541 :EIG00066: 0.8823541 0.8997910 0.9360373 0.9629100 0.9929615 :EIG00071: 1.0102685 1.0599983 1.0797493 1.0869886 1.0869886 :EIG00076: 1.1075871 1.1075871 1.1828257 1.2506823 1.2506823 :EIG00081: 1.2674021 1.3575731 1.4378238 1.4616779 1.4616779 :EIG00086: 1.5270591 1.5308936 1.5705618 1.5767814 1.5767814 :EIG00091: 1.6784880 1.6784880 1.6930902 1.7609369 1.8689800 :EIG00096: 1.9086635 1.9086635 1.9480803 1.9674129 1.9674129 :EIG00101: 1.9685737 1.9909793 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370293 0.421646 2.00000000 :BAN00039: 39 0.378813 0.441296 2.00000000 :BAN00040: 40 0.401096 0.443122 2.00000000 :BAN00041: 41 0.413602 0.460277 2.00000000 :BAN00042: 42 0.442369 0.496391 2.00000000 :BAN00043: 43 0.452416 0.529990 2.00000000 :BAN00044: 44 0.460556 0.547899 1.98173026 :BAN00045: 45 0.496366 0.558903 1.93245178 :BAN00046: 46 0.498331 0.558903 1.90564062 :BAN00047: 47 0.516139 0.658488 0.09583739 :BAN00048: 48 0.519675 0.681906 0.08433995 :BAN00049: 49 0.595406 0.754764 0.00000000 :BAN00050: 50 0.595863 0.754764 0.00000000 :BAN00051: 51 0.744219 0.835049 0.00000000 :BAN00052: 52 0.783142 0.836263 0.00000000 :BAN00053: 53 0.821927 0.841657 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04191 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63123 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048818 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2011 0.0260 2.1174 4.3041 0.0000 1.3116 1.2888 1.1588 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1292 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.862402 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599310.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5867 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.922770 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208670 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498902 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367290 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.843394433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241801505 Ry :2S 001: 2S -59.165288351 Ry :2PP001: 2P* -50.867588728 Ry :2P 001: 2P -49.950158257 Ry :3S 001: 3S -5.834004858 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.422 0.000 0.000 -584.422 :1S 002: 1S -860.074136495 Ry :2S 002: 2S -108.206349072 Ry :2PP002: 2P* -96.562930553 Ry :2P 002: 2P -93.875642708 Ry :3S 002: 3S -12.963150341 Ry :3PP002: 3P* -9.052106624 Ry :3P 002: 3P -8.683054458 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545721963 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 764.070 0.000 0.000 -764.070 :1S 004: 1S -2844.675958754 Ry :2S 004: 2S -451.660144627 Ry :2PP004: 2P* -425.874448978 Ry :2P 004: 2P -395.509097485 Ry :3S 004: 3S -95.664977184 Ry :3PP004: 3P* -84.799018809 Ry :3P 004: 3P -78.880531821 Ry :3DD004: 3D* -59.858697564 Ry :3D 004: 3D -58.592538441 Ry :4S 004: 4S -18.370865092 Ry :4PP004: 4P* -14.374055312 Ry :4P 004: 4P -13.116292609 Ry :4DD004: 4D* -6.567873164 Ry :4D 004: 4D -6.349757943 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842193 0.000000 14883.131394 14888.973586 :RTO002: 2 39.260864 0.000000 34991.576146 35030.837010 :RTO003: 3 15.200876 0.000000 304.050009 319.250885 :RTO004: 4 321.196095 0.000000 350518.795395 350839.991490 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4141099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213268 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4241255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233255 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213015 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002284 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000311 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000865 :DIS : CHARGE DISTANCE ( 0.0007800 for atom 1 spin 1) 0.0002815 :BIG check (qbig,qrms,qtot) 0.260D-03 0.289D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11163 DISTAN 0.716D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.268D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.510D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.326D+01 :INFO : Block 5 0.197D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.7485 Expected 0.3090 Next 0.2433 All 0.6279 :INFO : Bounds 0.773D-01 0.200D+00 0.411D+00 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 3.606 RED 0.748 PRED 0.309 NEXT 0.243 :INFO : DMIXM and Projections 0.773D-01 0.243D+00 :DIRP : |BROYD|= 0.224D-02 |PRATT|= 0.217D-03 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.446D-02 |PRATT|= 0.675D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471907 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232656 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213573 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449276 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.019 0.000 0.000 155.019 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.525 0.000 0.000 121.525 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.019 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.525 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.019000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.525000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE951:951. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.81178 *10**21 V / m**2 V20 TOT/SRF= 0.70302 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40589 0.00000 0.00000 -0.40589 0.00000 0.00000 0.00000 -0.40589 0.00000 0.00000 -0.40589 0.00000 0.00000 0.00000 0.81178 0.00000 0.00000 0.81178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.94945 *10**21 V / m**2 V20 TOT/SRF= -1.68828 -0.02174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97473 0.00000 0.00000 0.97473 0.00000 0.00000 0.00000 0.97473 0.00000 0.00000 0.97473 0.00000 0.00000 0.00000 -1.94945 0.00000 0.00000 -1.94945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07897 *10**21 V / m**2 V20 TOT/SRF= 0.93442 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07897 0.00000 0.00000 1.07897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.37978 *10**21 V / m**2 V20 TOT/SRF= 2.92697 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68989 0.00000 0.00000 -1.68989 0.00000 0.00000 0.00000 -1.68989 0.00000 0.00000 -1.68989 0.00000 0.00000 0.00000 3.37978 0.00000 0.00000 3.37978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.877 0.000 0.000 739.877 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.106 0.000 0.000 884.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582454E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653455E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216170E-02 :DEN : DENSITY INTEGRALS = -19163.385506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28836 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450409 -3.3450409 -3.3409363 -3.3409363 -3.3350213 :EIG00006: -3.3341491 -1.9699995 -1.9697573 -1.9691769 -1.9691769 :EIG00011: -1.9691201 -1.9691201 -1.9690127 -1.9689928 -1.9681383 :EIG00016: -1.9680929 -1.7318146 -1.7151427 -0.7947060 -0.6966357 :EIG00021: -0.5456302 -0.5456302 -0.5190990 -0.5105671 -0.5105671 :EIG00026: -0.4260264 -0.2543175 -0.1731388 0.2467151 0.2830573 :EIG00031: 0.2856889 0.3035446 0.3035446 0.3387082 0.3387082 :EIG00036: 0.3439210 0.3945833 0.4135538 0.4135538 0.4140405 :EIG00041: 0.4140405 0.4921285 0.5300740 0.5306981 0.5575198 :EIG00046: 0.5575198 0.5724667 0.6798128 0.7548088 0.7548088 :EIG00051: 0.7580955 0.7831020 0.8341412 0.8355024 0.8365052 :EIG00056: 0.8476528 0.8476528 0.8566957 0.8566957 0.8584746 :EIG00061: 0.8619563 0.8664466 0.8664466 0.8737904 0.8823044 :EIG00066: 0.8823044 0.8997275 0.9360152 0.9628584 0.9929421 :EIG00071: 1.0102062 1.0600147 1.0797145 1.0869623 1.0869623 :EIG00076: 1.1075499 1.1075499 1.1827907 1.2506550 1.2506550 :EIG00081: 1.2673914 1.3575454 1.4378026 1.4616447 1.4616447 :EIG00086: 1.5270673 1.5308462 1.5705514 1.5767850 1.5767850 :EIG00091: 1.6784442 1.6784442 1.6931119 1.7609232 1.8689727 :EIG00096: 1.9086499 1.9086499 1.9480493 1.9673820 1.9673820 :EIG00101: 1.9685372 1.9909443 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370318 0.421618 2.00000000 :BAN00039: 39 0.378874 0.441420 2.00000000 :BAN00040: 40 0.401056 0.443245 2.00000000 :BAN00041: 41 0.413572 0.460386 2.00000000 :BAN00042: 42 0.442484 0.496570 2.00000000 :BAN00043: 43 0.452430 0.530077 2.00000000 :BAN00044: 44 0.460557 0.548001 1.98167456 :BAN00045: 45 0.496477 0.559012 1.93232311 :BAN00046: 46 0.498455 0.559012 1.90551274 :BAN00047: 47 0.516192 0.658534 0.09594765 :BAN00048: 48 0.519789 0.681892 0.08454194 :BAN00049: 49 0.595526 0.754809 0.00000000 :BAN00050: 50 0.595983 0.754809 0.00000000 :BAN00051: 51 0.744258 0.835001 0.00000000 :BAN00052: 52 0.783102 0.836210 0.00000000 :BAN00053: 53 0.821888 0.841606 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04201 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1998 0.0260 2.1174 4.3041 0.0000 1.3111 1.2891 1.1590 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1279 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.911913 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.927292 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.208583 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499067 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365819 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842173732 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241782662 Ry :2S 001: 2S -59.165199335 Ry :2PP001: 2P* -50.867509396 Ry :2P 001: 2P -49.950078045 Ry :3S 001: 3S -5.833844477 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.720 0.000 0.000 -584.720 :1S 002: 1S -860.074160152 Ry :2S 002: 2S -108.206376937 Ry :2PP002: 2P* -96.562957434 Ry :2P 002: 2P -93.875669706 Ry :3S 002: 3S -12.963193861 Ry :3PP002: 3P* -9.052150244 Ry :3P 002: 3P -8.683098333 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545732294 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.719 0.000 0.000 -762.719 :1S 004: 1S -2844.676086172 Ry :2S 004: 2S -451.660255470 Ry :2PP004: 2P* -425.874563548 Ry :2P 004: 2P -395.509210733 Ry :3S 004: 3S -95.665054377 Ry :3PP004: 3P* -84.799097622 Ry :3P 004: 3P -78.880609019 Ry :3DD004: 3D* -59.858779310 Ry :3D 004: 3D -58.592619604 Ry :4S 004: 4S -18.370914918 Ry :4PP004: 4P* -14.374104833 Ry :4P 004: 4P -13.116341364 Ry :4DD004: 4D* -6.567921493 Ry :4D 004: 4D -6.349806100 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841439 0.000000 14883.132577 14888.974016 :RTO002: 2 39.261552 0.000000 34991.573050 35030.834602 :RTO003: 3 15.200740 0.000000 304.049990 319.250730 :RTO004: 4 321.196115 0.000000 350518.813922 350840.010037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0466263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234939 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965563 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471907 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232656 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213573 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0004973 for atom 1 spin 1) 0.0001945 :BIG check (qbig,qrms,qtot) 0.166D-03 0.191D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10913 DISTAN 0.169D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.185D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.187D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.297D+01 :INFO : Block 5 0.191D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 0.5170 Expected 0.2433 Next 0.3093 All 0.6584 :INFO : Bounds 0.117D+00 0.200D+00 0.323D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.666 RED 0.517 PRED 0.243 NEXT 0.309 :INFO : DMIXM and Projections 0.117D+00 0.309D+00 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.793D-04 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.459D-03 |PRATT|= 0.676D-03 ANGLE= 78.6 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.157 0.000 0.000 155.157 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.387 0.000 0.000 121.387 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.157 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.387 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.157000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.387000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE952:952. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.81215 *10**21 V / m**2 V20 TOT/SRF= 0.70334 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40608 0.00000 0.00000 -0.40608 0.00000 0.00000 0.00000 -0.40608 0.00000 0.00000 -0.40608 0.00000 0.00000 0.00000 0.81215 0.00000 0.00000 0.81215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.95141 *10**21 V / m**2 V20 TOT/SRF= -1.68997 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97571 0.00000 0.00000 0.97571 0.00000 0.00000 0.00000 0.97571 0.00000 0.00000 0.97571 0.00000 0.00000 0.00000 -1.95141 0.00000 0.00000 -1.95141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07893 *10**21 V / m**2 V20 TOT/SRF= 0.93438 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07893 0.00000 0.00000 1.07893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89478E-01 :EFG004: EFG = 3.37980 *10**21 V / m**2 V20 TOT/SRF= 2.92700 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68990 0.00000 0.00000 -1.68990 0.00000 0.00000 0.00000 -1.68990 0.00000 0.00000 -1.68990 0.00000 0.00000 0.00000 3.37980 0.00000 0.00000 3.37980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.989 0.000 0.000 739.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.201 0.000 0.000 884.201 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3981878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582270E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653520E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653520E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216156E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216156E-02 :DEN : DENSITY INTEGRALS = -19163.385030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28835 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450325 -3.3450325 -3.3409278 -3.3409278 -3.3350099 :EIG00006: -3.3341377 -1.9699935 -1.9697513 -1.9691703 -1.9691703 :EIG00011: -1.9691134 -1.9691134 -1.9690068 -1.9689869 -1.9681315 :EIG00016: -1.9680861 -1.7318219 -1.7151497 -0.7947186 -0.6966507 :EIG00021: -0.5456381 -0.5456381 -0.5191060 -0.5105746 -0.5105746 :EIG00026: -0.4260346 -0.2543143 -0.1731357 0.2467077 0.2830615 :EIG00031: 0.2856759 0.3035321 0.3035321 0.3387129 0.3387129 :EIG00036: 0.3439216 0.3945920 0.4135422 0.4135422 0.4140458 :EIG00041: 0.4140458 0.4921381 0.5300821 0.5307053 0.5575273 :EIG00046: 0.5575273 0.5724754 0.6798111 0.7548124 0.7548124 :EIG00051: 0.7580928 0.7830972 0.8341334 0.8355055 0.8365039 :EIG00056: 0.8476461 0.8476461 0.8566895 0.8566895 0.8584685 :EIG00061: 0.8619516 0.8664404 0.8664404 0.8737839 0.8822977 :EIG00066: 0.8822977 0.8997202 0.9360110 0.9628519 0.9929384 :EIG00071: 1.0101984 1.0600147 1.0797097 1.0869602 1.0869602 :EIG00076: 1.1075451 1.1075451 1.1827860 1.2506520 1.2506520 :EIG00081: 1.2673875 1.3575432 1.4378029 1.4616424 1.4616424 :EIG00086: 1.5270705 1.5308425 1.5705536 1.5767851 1.5767851 :EIG00091: 1.6784386 1.6784386 1.6931152 1.7609218 1.8689718 :EIG00096: 1.9086492 1.9086492 1.9480448 1.9673794 1.9673794 :EIG00101: 1.9685332 1.9909392 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370320 0.421622 2.00000000 :BAN00039: 39 0.378881 0.441428 2.00000000 :BAN00040: 40 0.401044 0.443253 2.00000000 :BAN00041: 41 0.413560 0.460395 2.00000000 :BAN00042: 42 0.442492 0.496580 2.00000000 :BAN00043: 43 0.452431 0.530085 2.00000000 :BAN00044: 44 0.460557 0.548007 1.98167384 :BAN00045: 45 0.496485 0.559019 1.93231563 :BAN00046: 46 0.498464 0.559019 1.90550874 :BAN00047: 47 0.516197 0.658537 0.09595211 :BAN00048: 48 0.519797 0.681891 0.08454967 :BAN00049: 49 0.595535 0.754812 0.00000000 :BAN00050: 50 0.595992 0.754812 0.00000000 :BAN00051: 51 0.744262 0.834994 0.00000000 :BAN00052: 52 0.783097 0.836202 0.00000000 :BAN00053: 53 0.821883 0.841599 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63135 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3111 1.2891 1.1590 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.913135 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.927470 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208518 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499072 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365772 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842092463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241784646 Ry :2S 001: 2S -59.165197838 Ry :2PP001: 2P* -50.867508450 Ry :2P 001: 2P -49.950077046 Ry :3S 001: 3S -5.833835238 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.813 0.000 0.000 -584.813 :1S 002: 1S -860.074150244 Ry :2S 002: 2S -108.206367816 Ry :2PP002: 2P* -96.562948167 Ry :2P 002: 2P -93.875660457 Ry :3S 002: 3S -12.963187089 Ry :3PP002: 3P* -9.052143534 Ry :3P 002: 3P -8.683091682 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545751454 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.797 0.000 0.000 -762.797 :1S 004: 1S -2844.676099957 Ry :2S 004: 2S -451.660267599 Ry :2PP004: 2P* -425.874576047 Ry :2P 004: 2P -395.509223101 Ry :3S 004: 3S -95.665063208 Ry :3PP004: 3P* -84.799106610 Ry :3P 004: 3P -78.880617851 Ry :3DD004: 3D* -59.858788584 Ry :3D 004: 3D -58.592628821 Ry :4S 004: 4S -18.370921212 Ry :4PP004: 4P* -14.374111107 Ry :4P 004: 4P -13.116347576 Ry :4DD004: 4D* -6.567927688 Ry :4D 004: 4D -6.349812283 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841380 0.000000 14883.132861 14888.974241 :RTO002: 2 39.261459 0.000000 34991.572904 35030.834363 :RTO003: 3 15.200762 0.000000 304.049996 319.250758 :RTO004: 4 321.196002 0.000000 350518.815510 350840.011511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213659 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005539 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000158 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000477 :DIS : CHARGE DISTANCE ( 0.0005539 for atom 1 spin 1) 0.0002072 :BIG check (qbig,qrms,qtot) 0.185D-03 0.210D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.169D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.199D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.520D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.291D+01 :INFO : Block 5 0.186D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 1.0391 Expected 0.3093 Next 0.1442 All 1.0766 :INFO : Bounds 0.109D+00 0.200D+00 0.694D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 1.039 PRED 0.309 NEXT 0.144 :INFO : DMIXM and Projections 0.109D+00 0.144D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.750D-04 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.825D-03 |PRATT|= 0.676D-03 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232852 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.176 0.000 0.000 155.176 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.404 0.000 0.000 121.404 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.176 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.404 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.176000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.404000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE953:953. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55285E+00 :EFG001: EFG = 0.81976 *10**21 V / m**2 V20 TOT/SRF= 0.70993 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40988 0.00000 0.00000 -0.40988 0.00000 0.00000 0.00000 -0.40988 0.00000 0.00000 -0.40988 0.00000 0.00000 0.00000 0.81976 0.00000 0.00000 0.81976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95533 *10**21 V / m**2 V20 TOT/SRF= -1.69336 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97766 0.00000 0.00000 0.97766 0.00000 0.00000 0.00000 0.97766 0.00000 0.00000 0.97766 0.00000 0.00000 0.00000 -1.95533 0.00000 0.00000 -1.95533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07898 *10**21 V / m**2 V20 TOT/SRF= 0.93443 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 -0.53949 0.00000 0.00000 -0.53949 0.00000 0.00000 0.00000 1.07898 0.00000 0.00000 1.07898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89472E-01 :EFG004: EFG = 3.37916 *10**21 V / m**2 V20 TOT/SRF= 2.92644 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68958 0.00000 0.00000 -1.68958 0.00000 0.00000 0.00000 -1.68958 0.00000 0.00000 -1.68958 0.00000 0.00000 0.00000 3.37916 0.00000 0.00000 3.37916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.350 0.000 0.000 740.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.545 0.000 0.000 884.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :DEN : DENSITY INTEGRALS = -19163.384417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450458 -3.3450458 -3.3409411 -3.3409411 -3.3350447 :EIG00006: -3.3341725 -1.9699739 -1.9697318 -1.9691494 -1.9691494 :EIG00011: -1.9690926 -1.9690926 -1.9689873 -1.9689674 -1.9681102 :EIG00016: -1.9680648 -1.7318258 -1.7151533 -0.7947312 -0.6966674 :EIG00021: -0.5456427 -0.5456427 -0.5191099 -0.5105785 -0.5105785 :EIG00026: -0.4260412 -0.2543091 -0.1731281 0.2467002 0.2830611 :EIG00031: 0.2856628 0.3035196 0.3035196 0.3387039 0.3387039 :EIG00036: 0.3439166 0.3945868 0.4135268 0.4135268 0.4140423 :EIG00041: 0.4140423 0.4921176 0.5300732 0.5306906 0.5575139 :EIG00046: 0.5575139 0.5724672 0.6798110 0.7548069 0.7548069 :EIG00051: 0.7580866 0.7830943 0.8341288 0.8355022 0.8365038 :EIG00056: 0.8476430 0.8476430 0.8566868 0.8566868 0.8584664 :EIG00061: 0.8619498 0.8664375 0.8664375 0.8737810 0.8822942 :EIG00066: 0.8822942 0.8997173 0.9360062 0.9628483 0.9929343 :EIG00071: 1.0101949 1.0600089 1.0797064 1.0869596 1.0869596 :EIG00076: 1.1075414 1.1075414 1.1827827 1.2506503 1.2506503 :EIG00081: 1.2673812 1.3575407 1.4378050 1.4616423 1.4616423 :EIG00086: 1.5270716 1.5308446 1.5705572 1.5767813 1.5767813 :EIG00091: 1.6784356 1.6784356 1.6931141 1.7609187 1.8689700 :EIG00096: 1.9086479 1.9086479 1.9480394 1.9673785 1.9673785 :EIG00101: 1.9685303 1.9909340 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421622 2.00000000 :BAN00039: 39 0.378877 0.441414 2.00000000 :BAN00040: 40 0.401030 0.443238 2.00000000 :BAN00041: 41 0.413545 0.460384 2.00000000 :BAN00042: 42 0.442478 0.496559 2.00000000 :BAN00043: 43 0.452428 0.530076 2.00000000 :BAN00044: 44 0.460556 0.547994 1.98168087 :BAN00045: 45 0.496473 0.559006 1.93232947 :BAN00046: 46 0.498449 0.559006 1.90552306 :BAN00047: 47 0.516192 0.658531 0.09594055 :BAN00048: 48 0.519783 0.681890 0.08452605 :BAN00049: 49 0.595522 0.754807 0.00000000 :BAN00050: 50 0.595979 0.754807 0.00000000 :BAN00051: 51 0.744257 0.834990 0.00000000 :BAN00052: 52 0.783094 0.836198 0.00000000 :BAN00053: 53 0.821879 0.841595 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04201 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63133 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 17.238251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.7375 7.1819 9.1989 0.1047 2.6673 4.5145 0.0000 1.8978 2.0151 1.6816 3.6044 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.6507 0.3810 1.1199 0.3700 9.1271 0.4983 0.0986 0.3600 :VZZ001: EFG INSIDE SPHERE 1 = -48.855522 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 14.816499 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.3594 2.928910.4885 0.0355 1.0668 1.8621 0.0000 2.2211 2.0406 2.0350 4.1918 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2450 0.3638 2.9163 0.3915 0.5276 0.3557 0.0352 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = -31.310647 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.358301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.895610.2035 0.2085 0.0332 4.4654 5.7381 0.0000 0.0390 0.0209 0.0219 0.1267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0384 0.3424 10.0329 0.3184 0.1786 0.3355 0.0243 0.3417 :VZZ003: EFG INSIDE SPHERE 3 = -62.123090 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 23.268551 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9672 5.4382 3.106812.7330 1.7963 3.6419 0.0000 0.3239 1.1921 1.0594 0.5314 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.1151 0.3388 0.6665 0.3366 3.0870 0.3338 12.7269 0.3335 :VZZ004: EFG INSIDE SPHERE 4 = 71.402411 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 112.646865 :SUM : SUM OF EIGENVALUES = -81.842387423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241808811 Ry :2S 001: 2S -59.165227403 Ry :2PP001: 2P* -50.867537493 Ry :2P 001: 2P -49.950106131 Ry :3S 001: 3S -5.833856776 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.090 0.000 0.000 -585.090 :1S 002: 1S -860.074126028 Ry :2S 002: 2S -108.206344499 Ry :2PP002: 2P* -96.562924727 Ry :2P 002: 2P -93.875637035 Ry :3S 002: 3S -12.963165836 Ry :3PP002: 3P* -9.052122421 Ry :3P 002: 3P -8.683070660 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545778388 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.105 0.000 0.000 -763.105 :1S 004: 1S -2844.676107972 Ry :2S 004: 2S -451.660274381 Ry :2PP004: 2P* -425.874583104 Ry :2P 004: 2P -395.509230060 Ry :3S 004: 3S -95.665067576 Ry :3PP004: 3P* -84.799111092 Ry :3P 004: 3P -78.880622221 Ry :3DD004: 3D* -59.858793272 Ry :3D 004: 3D -58.592633470 Ry :4S 004: 4S -18.370923926 Ry :4PP004: 4P* -14.374113820 Ry :4P 004: 4P -13.116350262 Ry :4DD004: 4D* -6.567930399 Ry :4D 004: 4D -6.349814990 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 11.615698 0.000000 14883.133477 14894.749175 :RTO002: 2 47.143041 0.000000 34991.573208 35038.716249 :RTO003: 3 15.634154 0.000000 304.050007 319.684161 :RTO004: 4 339.615915 0.000000 350518.816195 350858.432110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 29.2815717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 29.2374065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 32.8157384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 14.3583014 :NTO004: TOTAL CHARGE IN SPHERE 4 = 69.2660402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 320.63654 0.77346 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232852 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 2.9100873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 1.8522453 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 4.5673641 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 11.2608885 :DIS : CHARGE DISTANCE (11.2608885 for atom 4 spin 1) 5.1476463 :BIG check (qbig,qrms,qtot) 0.375D+01 0.447D+01 0.515D+01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10890 DISTAN 0.171D+02 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.374D+02 % :REDuction and DMIX in Broyd: 0.1000 0.0200 :INFO : Block 1 0.183D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.127D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction ******** Expected 0.1442 Next 0.0001 All ******** :INFO : Bounds 0.546D-01 0.200D+00 0.100D+03 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.463 RED ****** PRED 0.144 NEXT 0.000 :INFO : DMIXM and Projections 0.546D-01 0.739D-04 :DIRP : |BROYD|= 0.131D-02 |PRATT|= 0.352D+01 ANGLE= 135.3 DEGREES :DIRB : |BROYD|= 0.419D-02 |PRATT|= 0.722D+01 ANGLE= 95.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4236116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233487 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213440 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.260 0.000 0.000 155.260 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.440 0.000 0.000 121.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.260 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.260000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.440000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE954:954. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55277E+00 :EFG001: EFG = 0.84349 *10**21 V / m**2 V20 TOT/SRF= 0.73048 -0.03432 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42175 0.00000 0.00000 -0.42175 0.00000 0.00000 0.00000 -0.42175 0.00000 0.00000 -0.42175 0.00000 0.00000 0.00000 0.84349 0.00000 0.00000 0.84349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.93787 *10**21 V / m**2 V20 TOT/SRF= -1.67824 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96893 0.00000 0.00000 0.96893 0.00000 0.00000 0.00000 0.96893 0.00000 0.00000 0.96893 0.00000 0.00000 0.00000 -1.93787 0.00000 0.00000 -1.93787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63876E+00 :EFG003: EFG = 1.07919 *10**21 V / m**2 V20 TOT/SRF= 0.93461 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 -0.53959 0.00000 0.00000 -0.53959 0.00000 0.00000 0.00000 1.07919 0.00000 0.00000 1.07919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89541E-01 :EFG004: EFG = 3.37885 *10**21 V / m**2 V20 TOT/SRF= 2.92617 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68942 0.00000 0.00000 -1.68942 0.00000 0.00000 0.00000 -1.68942 0.00000 0.00000 -1.68942 0.00000 0.00000 0.00000 3.37885 0.00000 0.00000 3.37885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.813 0.000 0.000 739.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.668 0.000 0.000 884.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653346E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653346E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216220E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216220E-02 :DEN : DENSITY INTEGRALS = -19163.394104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19777 -0.28843 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63654 0.19777 -0.83431 v5,v5c,v5x -1.04904 -0.28843 -0.76061 :VZERY:v0,v0c,v0x -0.75294 0.00000 -0.75294 v5,v5c,v5x -0.75294 0.00000 -0.75294 :VZERX:v0,v0c,v0x 0.33442 0.96922 -0.63480 v5,v5c,v5x 0.33442 0.96922 -0.63480 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451213 -3.3451213 -3.3410168 -3.3410168 -3.3352416 :EIG00006: -3.3343695 -1.9699652 -1.9697230 -1.9691448 -1.9691448 :EIG00011: -1.9690879 -1.9690879 -1.9689782 -1.9689583 -1.9681071 :EIG00016: -1.9680617 -1.7317534 -1.7150813 -0.7946536 -0.6965853 :EIG00021: -0.5455716 -0.5455716 -0.5190449 -0.5105083 -0.5105083 :EIG00026: -0.4259785 -0.2543233 -0.1731356 0.2467450 0.2830190 :EIG00031: 0.2857388 0.3035936 0.3035936 0.3386380 0.3386380 :EIG00036: 0.3439065 0.3945181 0.4135851 0.4135851 0.4139853 :EIG00041: 0.4139853 0.4919769 0.5300141 0.5305853 0.5574159 :EIG00046: 0.5574159 0.5723990 0.6798242 0.7547624 0.7547624 :EIG00051: 0.7581033 0.7831437 0.8342142 0.8354835 0.8365166 :EIG00056: 0.8477252 0.8477252 0.8567647 0.8567647 0.8585459 :EIG00061: 0.8620117 0.8665177 0.8665177 0.8738599 0.8823771 :EIG00066: 0.8823771 0.8997806 0.9360552 0.9629040 0.9929682 :EIG00071: 1.0102615 1.0599940 1.0797381 1.0869781 1.0869781 :EIG00076: 1.1075803 1.1075803 1.1828119 1.2506735 1.2506735 :EIG00081: 1.2673976 1.3575595 1.4378058 1.4616633 1.4616633 :EIG00086: 1.5270468 1.5308785 1.5705412 1.5767689 1.5767689 :EIG00091: 1.6784744 1.6784744 1.6930814 1.7609255 1.8689688 :EIG00096: 1.9086482 1.9086482 1.9480659 1.9673960 1.9673960 :EIG00101: 1.9685600 1.9909710 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370292 0.421648 2.00000000 :BAN00039: 39 0.378812 0.441310 2.00000000 :BAN00040: 40 0.401097 0.443133 2.00000000 :BAN00041: 41 0.413604 0.460294 2.00000000 :BAN00042: 42 0.442382 0.496415 2.00000000 :BAN00043: 43 0.452412 0.530017 2.00000000 :BAN00044: 44 0.460548 0.547909 1.98172591 :BAN00045: 45 0.496389 0.558912 1.93243412 :BAN00046: 46 0.498349 0.558912 1.90563289 :BAN00047: 47 0.516150 0.658490 0.09584596 :BAN00048: 48 0.519691 0.681896 0.08436111 :BAN00049: 49 0.595428 0.754762 0.00000000 :BAN00050: 50 0.595885 0.754762 0.00000000 :BAN00051: 51 0.744218 0.835064 0.00000000 :BAN00052: 52 0.783144 0.836281 0.00000000 :BAN00053: 53 0.821938 0.841675 0.00000000 Energy to separate low and high energystates: 0.16837 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04192 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4215 6.2007 0.0260 2.1174 4.3041 0.0000 1.3116 1.2887 1.1588 2.4417 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3022 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.863627 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599410.0180 0.0103 0.5391 1.0603 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5868 0.3954 0.0571 0.4684 0.0099 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.924001 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4962 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208812 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498904 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.367106 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -81.843150854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241800702 Ry :2S 001: 2S -59.165267619 Ry :2PP001: 2P* -50.867570636 Ry :2P 001: 2P -49.950139924 Ry :3S 001: 3S -5.833972236 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.645 0.000 0.000 -584.645 :1S 002: 1S -860.074132322 Ry :2S 002: 2S -108.206349561 Ry :2PP002: 2P* -96.562930250 Ry :2P 002: 2P -93.875642504 Ry :3S 002: 3S -12.963159978 Ry :3PP002: 3P* -9.052116439 Ry :3P 002: 3P -8.683064464 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545691627 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.273 0.000 0.000 -763.273 :1S 004: 1S -2844.675950096 Ry :2S 004: 2S -451.660127267 Ry :2PP004: 2P* -425.874433563 Ry :2P 004: 2P -395.509081380 Ry :3S 004: 3S -95.664943558 Ry :3PP004: 3P* -84.798985926 Ry :3P 004: 3P -78.880498283 Ry :3DD004: 3D* -59.858666043 Ry :3D 004: 3D -58.592506665 Ry :4S 004: 4S -18.370827626 Ry :4PP004: 4P* -14.374018451 Ry :4P 004: 4P -13.116256303 Ry :4DD004: 4D* -6.567838813 Ry :4D 004: 4D -6.349723840 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.842095 0.000000 14883.131817 14888.973912 :RTO002: 2 39.260903 0.000000 34991.574747 35030.835650 :RTO003: 3 15.200762 0.000000 304.049993 319.250755 :RTO004: 4 321.194333 0.000000 350518.803976 350839.998309 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212973 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4236116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0469983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233487 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213440 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000405 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0004569 for atom 1 spin 1) 0.0001824 :BIG check (qbig,qrms,qtot) 0.152D-03 0.173D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11007 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.193D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.182D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.189D+01 :INFO : Block 5 0.123D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.0000 Expected 0.0001 Next 0.1518 All 0.0000 :INFO : Bounds 0.109D+00 0.200D+00 0.659D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.412 RED 0.000 PRED 0.000 NEXT 0.152 :INFO : DMIXM and Projections 0.109D+00 0.152D+00 :DIRP : |BROYD|= 0.151D-02 |PRATT|= 0.170D-03 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.432D-02 |PRATT|= 0.672D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4231392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213643 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.168 0.000 0.000 155.168 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.395 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.168 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.168000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.395000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE955:955. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55284E+00 :EFG001: EFG = 0.81537 *10**21 V / m**2 V20 TOT/SRF= 0.70613 -0.03439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40768 0.00000 0.00000 -0.40768 0.00000 0.00000 0.00000 -0.40768 0.00000 0.00000 -0.40768 0.00000 0.00000 0.00000 0.81537 0.00000 0.00000 0.81537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34389E+00 :EFG002: EFG = -1.95489 *10**21 V / m**2 V20 TOT/SRF= -1.69298 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97744 0.00000 0.00000 0.97744 0.00000 0.00000 0.00000 0.97744 0.00000 0.00000 0.97744 0.00000 0.00000 0.00000 -1.95489 0.00000 0.00000 -1.95489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07879 *10**21 V / m**2 V20 TOT/SRF= 0.93426 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89473E-01 :EFG004: EFG = 3.37970 *10**21 V / m**2 V20 TOT/SRF= 2.92691 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68985 0.00000 0.00000 -1.68985 0.00000 0.00000 0.00000 -1.68985 0.00000 0.00000 -1.68985 0.00000 0.00000 0.00000 3.37970 0.00000 0.00000 3.37970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.311 0.000 0.000 740.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.204 0.000 0.000 884.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582104E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582104E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653673E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216162E-02 :DEN : DENSITY INTEGRALS = -19163.387903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83429 v5,v5c,v5x -1.04893 -0.28834 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96916 -0.63479 v5,v5c,v5x 0.33438 0.96916 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450345 -3.3450345 -3.3409298 -3.3409298 -3.3350172 :EIG00006: -3.3341450 -1.9699917 -1.9697495 -1.9691673 -1.9691673 :EIG00011: -1.9691105 -1.9691105 -1.9690051 -1.9689852 -1.9681281 :EIG00016: -1.9680827 -1.7318117 -1.7151390 -0.7947202 -0.6966548 :EIG00021: -0.5456319 -0.5456319 -0.5191000 -0.5105675 -0.5105675 :EIG00026: -0.4260314 -0.2543186 -0.1731406 0.2467034 0.2830564 :EIG00031: 0.2856720 0.3035291 0.3035291 0.3387075 0.3387075 :EIG00036: 0.3439178 0.3945906 0.4135388 0.4135388 0.4140406 :EIG00041: 0.4140406 0.4921329 0.5300801 0.5307003 0.5575220 :EIG00046: 0.5575220 0.5724746 0.6798077 0.7548079 0.7548079 :EIG00051: 0.7580936 0.7831045 0.8341513 0.8355018 0.8365016 :EIG00056: 0.8476658 0.8476658 0.8567080 0.8567080 0.8584879 :EIG00061: 0.8619666 0.8664610 0.8664610 0.8738024 0.8823188 :EIG00066: 0.8823188 0.8997219 0.9360260 0.9628543 0.9929463 :EIG00071: 1.0102015 1.0600122 1.0797069 1.0869587 1.0869587 :EIG00076: 1.1075455 1.1075455 1.1827821 1.2506504 1.2506504 :EIG00081: 1.2673861 1.3575382 1.4377972 1.4616398 1.4616398 :EIG00086: 1.5270666 1.5308417 1.5705485 1.5767802 1.5767802 :EIG00091: 1.6784355 1.6784355 1.6931104 1.7609177 1.8689681 :EIG00096: 1.9086453 1.9086453 1.9480404 1.9673742 1.9673742 :EIG00101: 1.9685297 1.9909388 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370315 0.421617 2.00000000 :BAN00039: 39 0.378876 0.441424 2.00000000 :BAN00040: 40 0.401041 0.443247 2.00000000 :BAN00041: 41 0.413557 0.460392 2.00000000 :BAN00042: 42 0.442487 0.496575 2.00000000 :BAN00043: 43 0.452427 0.530083 2.00000000 :BAN00044: 44 0.460553 0.548002 1.98167461 :BAN00045: 45 0.496482 0.559014 1.93231596 :BAN00046: 46 0.498459 0.559014 1.90551022 :BAN00047: 47 0.516194 0.658533 0.09595158 :BAN00048: 48 0.519792 0.681887 0.08454763 :BAN00049: 49 0.595532 0.754808 0.00000000 :BAN00050: 50 0.595989 0.754808 0.00000000 :BAN00051: 51 0.744258 0.835010 0.00000000 :BAN00052: 52 0.783105 0.836220 0.00000000 :BAN00053: 53 0.821896 0.841616 0.00000000 Energy to separate low and high energystates: 0.16839 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04202 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1997 0.0260 2.1174 4.3041 0.0000 1.3111 1.2890 1.1590 2.4406 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1278 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.911336 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3905 1.5871 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.927469 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208563 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499042 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7716 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3642 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365751 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842152894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241794279 Ry :2S 001: 2S -59.165207543 Ry :2PP001: 2P* -50.867518249 Ry :2P 001: 2P -49.950086834 Ry :3S 001: 3S -5.833839211 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.062 0.000 0.000 -585.062 :1S 002: 1S -860.074143048 Ry :2S 002: 2S -108.206361728 Ry :2PP002: 2P* -96.562941901 Ry :2P 002: 2P -93.875654215 Ry :3S 002: 3S -12.963183796 Ry :3PP002: 3P* -9.052140365 Ry :3P 002: 3P -8.683088607 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545753896 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.814 0.000 0.000 -762.814 :1S 004: 1S -2844.676070022 Ry :2S 004: 2S -451.660235370 Ry :2PP004: 2P* -425.874544318 Ry :2P 004: 2P -395.509191195 Ry :3S 004: 3S -95.665027474 Ry :3PP004: 3P* -84.799071016 Ry :3P 004: 3P -78.880582180 Ry :3DD004: 3D* -59.858753251 Ry :3D 004: 3D -58.592593448 Ry :4S 004: 4S -18.370889478 Ry :4PP004: 4P* -14.374079890 Ry :4P 004: 4P -13.116316955 Ry :4DD004: 4D* -6.567898587 Ry :4D 004: 4D -6.349783403 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841372 0.000000 14883.133315 14888.974687 :RTO002: 2 39.261382 0.000000 34991.572939 35030.834321 :RTO003: 3 15.200759 0.000000 304.049998 319.250757 :RTO004: 4 321.194742 0.000000 350518.816468 350840.011210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4157773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0465489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8235044 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213764 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4231392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213643 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000368 :DIS : CHARGE DISTANCE ( 0.0005621 for atom 1 spin 1) 0.0002046 :BIG check (qbig,qrms,qtot) 0.187D-03 0.212D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10856 DISTAN 0.190D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.196D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.186D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.188D+01 :INFO : Block 5 0.122D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 0.7866 Expected 0.1518 Next 0.0759 All 0.9889 :INFO : Bounds 0.110D+00 0.200D+00 0.132D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.459 RED 0.787 PRED 0.152 NEXT 0.076 :INFO : DMIXM and Projections 0.110D+00 0.759D-01 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.790D-04 ANGLE= 89.2 DEGREES :DIRB : |BROYD|= 0.673D-03 |PRATT|= 0.673D-03 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448903 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.249 0.000 0.000 155.249 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.390 0.000 0.000 121.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.249 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.249000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.390000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE956:956. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55283E+00 :EFG001: EFG = 0.82241 *10**21 V / m**2 V20 TOT/SRF= 0.71223 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41120 0.00000 0.00000 -0.41120 0.00000 0.00000 0.00000 -0.41120 0.00000 0.00000 -0.41120 0.00000 0.00000 0.00000 0.82241 0.00000 0.00000 0.82241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34389E+00 :EFG002: EFG = -1.95754 *10**21 V / m**2 V20 TOT/SRF= -1.69528 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97877 0.00000 0.00000 0.97877 0.00000 0.00000 0.00000 0.97877 0.00000 0.00000 0.97877 0.00000 0.00000 0.00000 -1.95754 0.00000 0.00000 -1.95754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07874 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07874 0.00000 0.00000 1.07874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89477E-01 :EFG004: EFG = 3.37920 *10**21 V / m**2 V20 TOT/SRF= 2.92647 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68960 0.00000 0.00000 -1.68960 0.00000 0.00000 0.00000 -1.68960 0.00000 0.00000 -1.68960 0.00000 0.00000 0.00000 3.37920 0.00000 0.00000 3.37920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.589 0.000 0.000 740.589 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.351 0.000 0.000 884.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653788E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216195E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216195E-02 :DEN : DENSITY INTEGRALS = -19163.390763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83429 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33437 0.96916 -0.63478 v5,v5c,v5x 0.33437 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450517 -3.3450517 -3.3409471 -3.3409471 -3.3350579 :EIG00006: -3.3341857 -1.9699862 -1.9697441 -1.9691609 -1.9691609 :EIG00011: -1.9691040 -1.9691040 -1.9689997 -1.9689798 -1.9681215 :EIG00016: -1.9680760 -1.7317960 -1.7151231 -0.7947111 -0.6966466 :EIG00021: -0.5456190 -0.5456190 -0.5190883 -0.5105542 -0.5105542 :EIG00026: -0.4260216 -0.2543230 -0.1731440 0.2467061 0.2830463 :EIG00031: 0.2856794 0.3035366 0.3035366 0.3386921 0.3386921 :EIG00036: 0.3439120 0.3945774 0.4135436 0.4135436 0.4140277 :EIG00041: 0.4140277 0.4921041 0.5300656 0.5306781 0.5575009 :EIG00046: 0.5575009 0.5724608 0.6798072 0.7547968 0.7547968 :EIG00051: 0.7580941 0.7831150 0.8341738 0.8354940 0.8365013 :EIG00056: 0.8476893 0.8476893 0.8567301 0.8567301 0.8585109 :EIG00061: 0.8619843 0.8664847 0.8664847 0.8738246 0.8823432 :EIG00066: 0.8823432 0.8997309 0.9360413 0.9628626 0.9929550 :EIG00071: 1.0102118 1.0600068 1.0797091 1.0869599 1.0869599 :EIG00076: 1.1075501 1.1075501 1.1827830 1.2506520 1.2506520 :EIG00081: 1.2673864 1.3575356 1.4377933 1.4616405 1.4616405 :EIG00086: 1.5270601 1.5308462 1.5705432 1.5767738 1.5767738 :EIG00091: 1.6784386 1.6784386 1.6931013 1.7609141 1.8689647 :EIG00096: 1.9086419 1.9086419 1.9480389 1.9673728 1.9673728 :EIG00101: 1.9685302 1.9909425 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370308 0.421608 2.00000000 :BAN00039: 39 0.378862 0.441402 2.00000000 :BAN00040: 40 0.401047 0.443224 2.00000000 :BAN00041: 41 0.413562 0.460373 2.00000000 :BAN00042: 42 0.442466 0.496546 2.00000000 :BAN00043: 43 0.452421 0.530068 2.00000000 :BAN00044: 44 0.460549 0.547984 1.98168192 :BAN00045: 45 0.496463 0.558993 1.93233315 :BAN00046: 46 0.498438 0.558993 1.90552712 :BAN00047: 47 0.516182 0.658522 0.09593733 :BAN00048: 48 0.519772 0.681886 0.08452047 :BAN00049: 49 0.595512 0.754797 0.00000000 :BAN00050: 50 0.595969 0.754797 0.00000000 :BAN00051: 51 0.744249 0.835030 0.00000000 :BAN00052: 52 0.783115 0.836243 0.00000000 :BAN00053: 53 0.821911 0.841638 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04200 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047563 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.1999 0.0260 2.1174 4.3041 0.0000 1.3112 1.2890 1.1589 2.4408 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2372 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3596 0.3960 6.1280 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.903262 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599710.0180 0.0103 0.5392 1.0605 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9690 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5870 0.3955 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.926869 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = 1.208649 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499000 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.365923 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.842402127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241803510 Ry :2S 001: 2S -59.165227231 Ry :2PP001: 2P* -50.867536584 Ry :2P 001: 2P -49.950105288 Ry :3S 001: 3S -5.833864672 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.279 0.000 0.000 -585.279 :1S 002: 1S -860.074136651 Ry :2S 002: 2S -108.206355589 Ry :2PP002: 2P* -96.562935783 Ry :2P 002: 2P -93.875648096 Ry :3S 002: 3S -12.963177080 Ry :3PP002: 3P* -9.052133746 Ry :3P 002: 3P -8.683082019 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545742928 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.965 0.000 0.000 -762.965 :1S 004: 1S -2844.676034087 Ry :2S 004: 2S -451.660198318 Ry :2PP004: 2P* -425.874507491 Ry :2P 004: 2P -395.509154288 Ry :3S 004: 3S -95.664989364 Ry :3PP004: 3P* -84.799032936 Ry :3P 004: 3P -78.880544123 Ry :3DD004: 3D* -59.858715221 Ry :3D 004: 3D -58.592555416 Ry :4S 004: 4S -18.370856303 Ry :4PP004: 4P* -14.374047177 Ry :4P 004: 4P -13.116284796 Ry :4DD004: 4D* -6.567867735 Ry :4D 004: 4D -6.349752750 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841467 0.000000 14883.133560 14888.975027 :RTO002: 2 39.261225 0.000000 34991.573397 35030.834622 :RTO003: 3 15.200744 0.000000 304.049997 319.250742 :RTO004: 4 321.193682 0.000000 350518.815464 350840.009147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4156420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0467182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213658 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000745 :DIS : CHARGE DISTANCE ( 0.0004123 for atom 1 spin 1) 0.0001610 :BIG check (qbig,qrms,qtot) 0.137D-03 0.157D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10845 DISTAN 0.167D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.143D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.198D+01 :INFO : Block 5 0.123D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.8065 Expected 0.0759 Next 0.0964 All 0.7302 :INFO : Bounds 0.151D+00 0.200D+00 0.104D+01 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 3.789 RED 0.806 PRED 0.076 NEXT 0.096 :INFO : DMIXM and Projections 0.151D+00 0.964D-01 :DIRP : |BROYD|= 0.474D-03 |PRATT|= 0.104D-03 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.674D-03 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232289 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213644 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965358 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.448938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.310 0.000 0.000 155.310 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.386 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.310 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.310000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.386000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE957:957. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.83138 *10**21 V / m**2 V20 TOT/SRF= 0.72000 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41569 0.00000 0.00000 -0.41569 0.00000 0.00000 0.00000 -0.41569 0.00000 0.00000 -0.41569 0.00000 0.00000 0.00000 0.83138 0.00000 0.00000 0.83138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.95741 *10**21 V / m**2 V20 TOT/SRF= -1.69517 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97871 0.00000 0.00000 0.97871 0.00000 0.00000 0.00000 0.97871 0.00000 0.00000 0.97871 0.00000 0.00000 0.00000 -1.95741 0.00000 0.00000 -1.95741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07894 *10**21 V / m**2 V20 TOT/SRF= 0.93439 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 -0.53947 0.00000 0.00000 -0.53947 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89491E-01 :EFG004: EFG = 3.37831 *10**21 V / m**2 V20 TOT/SRF= 2.92570 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68916 0.00000 0.00000 -1.68916 0.00000 0.00000 0.00000 -1.68916 0.00000 0.00000 -1.68916 0.00000 0.00000 0.00000 3.37831 0.00000 0.00000 3.37831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.657 0.000 0.000 740.657 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.758 0.000 0.000 884.758 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653746E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216229E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216229E-02 :DEN : DENSITY INTEGRALS = -19163.387741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04896 -0.28838 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450932 -3.3450932 -3.3409887 -3.3409887 -3.3351378 :EIG00006: -3.3342657 -1.9699697 -1.9697276 -1.9691444 -1.9691444 :EIG00011: -1.9690875 -1.9690875 -1.9689830 -1.9689632 -1.9681049 :EIG00016: -1.9680595 -1.7317961 -1.7151236 -0.7947018 -0.6966356 :EIG00021: -0.5456155 -0.5456155 -0.5190858 -0.5105514 -0.5105514 :EIG00026: -0.4260178 -0.2543197 -0.1731358 0.2467130 0.2830379 :EIG00031: 0.2856906 0.3035465 0.3035465 0.3386689 0.3386689 :EIG00036: 0.3439036 0.3945479 0.4135475 0.4135475 0.4140119 :EIG00041: 0.4140119 0.4920499 0.5300320 0.5306388 0.5574640 :EIG00046: 0.5574640 0.5724260 0.6798119 0.7547812 0.7547812 :EIG00051: 0.7580871 0.7831128 0.8341672 0.8354823 0.8365037 :EIG00056: 0.8476811 0.8476811 0.8567226 0.8567226 0.8585034 :EIG00061: 0.8619776 0.8664751 0.8664751 0.8738172 0.8823330 :EIG00066: 0.8823330 0.8997390 0.9360285 0.9628672 0.9929480 :EIG00071: 1.0102185 1.0599969 1.0797155 1.0869626 1.0869626 :EIG00076: 1.1075527 1.1075527 1.1827893 1.2506555 1.2506555 :EIG00081: 1.2673843 1.3575382 1.4377987 1.4616455 1.4616455 :EIG00086: 1.5270553 1.5308560 1.5705460 1.5767688 1.5767688 :EIG00091: 1.6784469 1.6784469 1.6930931 1.7609130 1.8689643 :EIG00096: 1.9086419 1.9086419 1.9480411 1.9673794 1.9673794 :EIG00101: 1.9685350 1.9909434 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421604 2.00000000 :BAN00039: 39 0.378842 0.441362 2.00000000 :BAN00040: 40 0.401054 0.443184 2.00000000 :BAN00041: 41 0.413566 0.460336 2.00000000 :BAN00042: 42 0.442428 0.496490 2.00000000 :BAN00043: 43 0.452415 0.530034 2.00000000 :BAN00044: 44 0.460547 0.547952 1.98169292 :BAN00045: 45 0.496424 0.558958 1.93236997 :BAN00046: 46 0.498397 0.558958 1.90555358 :BAN00047: 47 0.516161 0.658505 0.09590723 :BAN00048: 48 0.519733 0.681887 0.08446224 :BAN00049: 49 0.595471 0.754781 0.00000000 :BAN00050: 50 0.595928 0.754781 0.00000000 :BAN00051: 51 0.744234 0.835023 0.00000000 :BAN00052: 52 0.783113 0.836236 0.00000000 :BAN00053: 53 0.821904 0.841631 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.047996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2003 0.0260 2.1174 4.3041 0.0000 1.3113 1.2889 1.1589 2.4411 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1284 0.4816 0.0199 0.4223 :VZZ001: EFG INSIDE SPHERE 1 = 0.889851 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0604 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3904 1.5869 0.3955 0.0571 0.4684 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.925111 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208645 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498979 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7716 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366486 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.843148051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7391159756 = 26.211160079 sum_i Sigma_oo(i)*n(i)/2= 82.116302533 *n/2= 82.1374556291 :EORB -0.646544060558 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241827656 Ry :2S 001: 2S -59.165270436 Ry :2PP001: 2P* -50.867577275 Ry :2P 001: 2P -49.950146205 Ry :3S 001: 3S -5.833920156 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.319 0.000 0.000 -585.319 :1S 002: 1S -860.074126947 Ry :2S 002: 2S -108.206344734 Ry :2PP002: 2P* -96.562925236 Ry :2P 002: 2P -93.875637511 Ry :3S 002: 3S -12.963160499 Ry :3PP002: 3P* -9.052117142 Ry :3P 002: 3P -8.683065322 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545738839 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.328 0.000 0.000 -763.328 :1S 004: 1S -2844.676054416 Ry :2S 004: 2S -451.660219817 Ry :2PP004: 2P* -425.874528705 Ry :2P 004: 2P -395.509175601 Ry :3S 004: 3S -95.665012823 Ry :3PP004: 3P* -84.799056328 Ry :3P 004: 3P -78.880567526 Ry :3DD004: 3D* -59.858738468 Ry :3D 004: 3D -58.592578680 Ry :4S 004: 4S -18.370875402 Ry :4PP004: 4P* -14.374065833 Ry :4P 004: 4P -13.116302929 Ry :4DD004: 4D* -6.567884540 Ry :4D 004: 4D -6.349769359 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841674 0.000000 14883.133481 14888.975155 :RTO002: 2 39.260914 0.000000 34991.574177 35030.835091 :RTO003: 3 15.200757 0.000000 304.050001 319.250758 :RTO004: 4 321.194496 0.000000 350518.813161 350840.007658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4151429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471509 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232289 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213644 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965358 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000493 :DIS : CHARGE DISTANCE ( 0.0000493 for atom 4 spin 1) 0.0000245 :BIG check (qbig,qrms,qtot) 0.164D-04 0.202D-04 0.245D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.368D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.180D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.598D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.167D+01 :INFO : Block 5 0.104D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.1795 Expected 0.0964 Next 0.4769 All 0.1295 :INFO : Bounds 0.302D+00 0.200D+00 0.210D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 0.180 PRED 0.096 NEXT 0.477 :INFO : DMIXM and Projections 0.200D+00 0.477D+00 :DIRP : |BROYD|= 0.612D-04 |PRATT|= 0.308D-04 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.116D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233273 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213627 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.449043 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.338 0.000 0.000 155.338 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.430 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.338 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.338000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.430000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE958:958. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83136 *10**21 V / m**2 V20 TOT/SRF= 0.71998 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41568 0.00000 0.00000 -0.41568 0.00000 0.00000 0.00000 -0.41568 0.00000 0.00000 -0.41568 0.00000 0.00000 0.00000 0.83136 0.00000 0.00000 0.83136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95805 *10**21 V / m**2 V20 TOT/SRF= -1.69572 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97902 0.00000 0.00000 0.97902 0.00000 0.00000 0.00000 0.97902 0.00000 0.00000 0.97902 0.00000 0.00000 0.00000 -1.95805 0.00000 0.00000 -1.95805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07891 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07891 0.00000 0.00000 1.07891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89488E-01 :EFG004: EFG = 3.37842 *10**21 V / m**2 V20 TOT/SRF= 2.92579 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68921 0.00000 0.00000 -1.68921 0.00000 0.00000 0.00000 -1.68921 0.00000 0.00000 -1.68921 0.00000 0.00000 0.00000 3.37842 0.00000 0.00000 3.37842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.690 0.000 0.000 740.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.704 0.000 0.000 884.704 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582256E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653753E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216219E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216219E-02 :DEN : DENSITY INTEGRALS = -19163.385797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83430 v5,v5c,v5x -1.04897 -0.28839 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450943 -3.3450943 -3.3409897 -3.3409897 -3.3351388 :EIG00006: -3.3342667 -1.9699696 -1.9697274 -1.9691440 -1.9691440 :EIG00011: -1.9690871 -1.9690871 -1.9689829 -1.9689630 -1.9681045 :EIG00016: -1.9680591 -1.7318034 -1.7151310 -0.7947061 -0.6966394 :EIG00021: -0.5456214 -0.5456214 -0.5190914 -0.5105575 -0.5105575 :EIG00026: -0.4260226 -0.2543194 -0.1731348 0.2467110 0.2830386 :EIG00031: 0.2856873 0.3035428 0.3035428 0.3386687 0.3386687 :EIG00036: 0.3439027 0.3945472 0.4135439 0.4135439 0.4140122 :EIG00041: 0.4140122 0.4920496 0.5300311 0.5306388 0.5574637 :EIG00046: 0.5574637 0.5724252 0.6798113 0.7547811 0.7547811 :EIG00051: 0.7580835 0.7831068 0.8341566 0.8354816 0.8365022 :EIG00056: 0.8476699 0.8476699 0.8567120 0.8567120 0.8584925 :EIG00061: 0.8619687 0.8664637 0.8664637 0.8738068 0.8823213 :EIG00066: 0.8823213 0.8997350 0.9360194 0.9628630 0.9929420 :EIG00071: 1.0102139 1.0599951 1.0797138 1.0869608 1.0869608 :EIG00076: 1.1075493 1.1075493 1.1827881 1.2506536 1.2506536 :EIG00081: 1.2673817 1.3575369 1.4377993 1.4616440 1.4616440 :EIG00086: 1.5270551 1.5308547 1.5705464 1.5767679 1.5767679 :EIG00091: 1.6784451 1.6784451 1.6930928 1.7609119 1.8689636 :EIG00096: 1.9086408 1.9086408 1.9480392 1.9673790 1.9673790 :EIG00101: 1.9685332 1.9909399 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421600 2.00000000 :BAN00039: 39 0.378843 0.441361 2.00000000 :BAN00040: 40 0.401051 0.443184 2.00000000 :BAN00041: 41 0.413562 0.460335 2.00000000 :BAN00042: 42 0.442428 0.496490 2.00000000 :BAN00043: 43 0.452415 0.530034 2.00000000 :BAN00044: 44 0.460547 0.547952 1.98169181 :BAN00045: 45 0.496423 0.558958 1.93236965 :BAN00046: 46 0.498396 0.558958 1.90555104 :BAN00047: 47 0.516161 0.658505 0.09590681 :BAN00048: 48 0.519733 0.681887 0.08446168 :BAN00049: 49 0.595471 0.754781 0.00000000 :BAN00050: 50 0.595927 0.754781 0.00000000 :BAN00051: 51 0.744233 0.835014 0.00000000 :BAN00052: 52 0.783107 0.836225 0.00000000 :BAN00053: 53 0.821896 0.841621 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2009 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1290 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.935053 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925088 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207915 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498923 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.358185 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844894692 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241828654 Ry :2S 001: 2S -59.165271517 Ry :2PP001: 2P* -50.867578348 Ry :2P 001: 2P -49.950147277 Ry :3S 001: 3S -5.833921270 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.329 0.000 0.000 -585.329 :1S 002: 1S -860.074127015 Ry :2S 002: 2S -108.206344900 Ry :2PP002: 2P* -96.562925388 Ry :2P 002: 2P -93.875637664 Ry :3S 002: 3S -12.963160339 Ry :3PP002: 3P* -9.052116962 Ry :3P 002: 3P -8.683065126 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545744943 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.274 0.000 0.000 -763.274 :1S 004: 1S -2844.676076684 Ry :2S 004: 2S -451.660241661 Ry :2PP004: 2P* -425.874550648 Ry :2P 004: 2P -395.509197509 Ry :3S 004: 3S -95.665033297 Ry :3PP004: 3P* -84.799076882 Ry :3P 004: 3P -78.880587971 Ry :3DD004: 3D* -59.858759161 Ry :3D 004: 3D -58.592599341 Ry :4S 004: 4S -18.370891623 Ry :4PP004: 4P* -14.374081796 Ry :4P 004: 4P -13.116318559 Ry :4DD004: 4D* -6.567899458 Ry :4D 004: 4D -6.349784162 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841458 0.000000 14883.133453 14888.974911 :RTO002: 2 39.260174 0.000000 34991.574048 35030.834223 :RTO003: 3 15.200751 0.000000 304.050004 319.250755 :RTO004: 4 321.194622 0.000000 350518.814331 350840.008953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213081 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233273 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213627 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000428 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0004315 for atom 1 spin 1) 0.0002043 :BIG check (qbig,qrms,qtot) 0.144D-03 0.182D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.419D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.164D+01 :INFO : Block 5 0.104D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 13.1602 Expected 0.4769 Next 0.0385 All 14.5082 :INFO : Bounds 0.100D+00 0.200D+00 0.259D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.886 RED 13.160 PRED 0.477 NEXT 0.039 :INFO : DMIXM and Projections 0.100D+00 0.385D-01 :DIRP : |BROYD|= 0.226D-04 |PRATT|= 0.177D-03 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.855D-04 |PRATT|= 0.839D-03 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233274 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213641 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.361 0.000 0.000 155.361 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.430 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.361 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.361000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.430000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE959:959. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83096 *10**21 V / m**2 V20 TOT/SRF= 0.71963 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41548 0.00000 0.00000 -0.41548 0.00000 0.00000 0.00000 -0.41548 0.00000 0.00000 -0.41548 0.00000 0.00000 0.00000 0.83096 0.00000 0.00000 0.83096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34390E+00 :EFG002: EFG = -1.95764 *10**21 V / m**2 V20 TOT/SRF= -1.69537 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97882 0.00000 0.00000 0.97882 0.00000 0.00000 0.00000 0.97882 0.00000 0.00000 0.97882 0.00000 0.00000 0.00000 -1.95764 0.00000 0.00000 -1.95764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07892 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07892 0.00000 0.00000 1.07892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89489E-01 :EFG004: EFG = 3.37840 *10**21 V / m**2 V20 TOT/SRF= 2.92578 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68920 0.00000 0.00000 -1.68920 0.00000 0.00000 0.00000 -1.68920 0.00000 0.00000 -1.68920 0.00000 0.00000 0.00000 3.37840 0.00000 0.00000 3.37840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.669 0.000 0.000 740.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.717 0.000 0.000 884.717 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653752E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216225E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216225E-02 :DEN : DENSITY INTEGRALS = -19163.386797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19774 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19774 -0.83430 v5,v5c,v5x -1.04896 -0.28838 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450930 -3.3450930 -3.3409884 -3.3409884 -3.3351359 :EIG00006: -3.3342638 -1.9699702 -1.9697280 -1.9691447 -1.9691447 :EIG00011: -1.9690878 -1.9690878 -1.9689835 -1.9689636 -1.9681052 :EIG00016: -1.9680598 -1.7317998 -1.7151274 -0.7947041 -0.6966376 :EIG00021: -0.5456186 -0.5456186 -0.5190887 -0.5105546 -0.5105546 :EIG00026: -0.4260203 -0.2543197 -0.1731356 0.2467119 0.2830384 :EIG00031: 0.2856888 0.3035446 0.3035446 0.3386695 0.3386695 :EIG00036: 0.3439033 0.3945481 0.4135458 0.4135458 0.4140124 :EIG00041: 0.4140124 0.4920513 0.5300321 0.5306399 0.5574648 :EIG00046: 0.5574648 0.5724261 0.6798115 0.7547815 0.7547815 :EIG00051: 0.7580854 0.7831098 0.8341619 0.8354821 0.8365029 :EIG00056: 0.8476756 0.8476756 0.8567174 0.8567174 0.8584980 :EIG00061: 0.8619732 0.8664695 0.8664695 0.8738121 0.8823273 :EIG00066: 0.8823273 0.8997367 0.9360242 0.9628649 0.9929451 :EIG00071: 1.0102159 1.0599963 1.0797145 1.0869616 1.0869616 :EIG00076: 1.1075509 1.1075509 1.1827885 1.2506544 1.2506544 :EIG00081: 1.2673831 1.3575374 1.4377988 1.4616445 1.4616445 :EIG00086: 1.5270552 1.5308550 1.5705461 1.5767684 1.5767684 :EIG00091: 1.6784458 1.6784458 1.6930932 1.7609124 1.8689640 :EIG00096: 1.9086413 1.9086413 1.9480401 1.9673790 1.9673790 :EIG00101: 1.9685339 1.9909415 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421602 2.00000000 :BAN00039: 39 0.378843 0.441363 2.00000000 :BAN00040: 40 0.401053 0.443185 2.00000000 :BAN00041: 41 0.413564 0.460336 2.00000000 :BAN00042: 42 0.442429 0.496491 2.00000000 :BAN00043: 43 0.452415 0.530035 2.00000000 :BAN00044: 44 0.460547 0.547953 1.98169370 :BAN00045: 45 0.496424 0.558959 1.93237223 :BAN00046: 46 0.498398 0.558959 1.90555699 :BAN00047: 47 0.516162 0.658506 0.09591086 :BAN00048: 48 0.519734 0.681887 0.08446621 :BAN00049: 49 0.595472 0.754782 0.00000000 :BAN00050: 50 0.595929 0.754782 0.00000000 :BAN00051: 51 0.744234 0.835018 0.00000000 :BAN00052: 52 0.783110 0.836230 0.00000000 :BAN00053: 53 0.821900 0.841626 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1290 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.935606 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823806 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925205 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.207933 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498918 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358132 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844795950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241828702 Ry :2S 001: 2S -59.165270609 Ry :2PP001: 2P* -50.867577570 Ry :2P 001: 2P -49.950146488 Ry :3S 001: 3S -5.833919383 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.321 0.000 0.000 -585.321 :1S 002: 1S -860.074127275 Ry :2S 002: 2S -108.206345154 Ry :2PP002: 2P* -96.562925638 Ry :2P 002: 2P -93.875637915 Ry :3S 002: 3S -12.963160951 Ry :3PP002: 3P* -9.052117585 Ry :3P 002: 3P -8.683065760 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545741408 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.289 0.000 0.000 -763.289 :1S 004: 1S -2844.676065594 Ry :2S 004: 2S -451.660230669 Ry :2PP004: 2P* -425.874539632 Ry :2P 004: 2P -395.509186502 Ry :3S 004: 3S -95.665022782 Ry :3PP004: 3P* -84.799066337 Ry :3P 004: 3P -78.880577472 Ry :3DD004: 3D* -59.858748564 Ry :3D 004: 3D -58.592588756 Ry :4S 004: 4S -18.370883192 Ry :4PP004: 4P* -14.374073503 Ry :4P 004: 4P -13.116310439 Ry :4DD004: 4D* -6.567891719 Ry :4D 004: 4D -6.349776484 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841452 0.000000 14883.133478 14888.974930 :RTO002: 2 39.260193 0.000000 34991.574084 35030.834277 :RTO003: 3 15.200746 0.000000 304.050002 319.250748 :RTO004: 4 321.194391 0.000000 350518.813842 350840.008233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213071 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233274 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213641 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000868 :DIS : CHARGE DISTANCE ( 0.0004260 for atom 1 spin 1) 0.0002037 :BIG check (qbig,qrms,qtot) 0.142D-03 0.179D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10888 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.162D+01 :INFO : Block 5 0.104D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.9953 Expected 0.0385 Next 0.0168 All 0.9982 :INFO : Bounds 0.100D+00 0.200D+00 0.596D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 0.995 PRED 0.039 NEXT 0.017 :INFO : DMIXM and Projections 0.100D+00 0.168D-01 :DIRP : |BROYD|= 0.806D-04 |PRATT|= 0.182D-03 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.840D-03 ANGLE= 86.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471526 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213608 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.348 0.000 0.000 155.348 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.348 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.348000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE960:960. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83145 *10**21 V / m**2 V20 TOT/SRF= 0.72006 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41573 0.00000 0.00000 -0.41573 0.00000 0.00000 0.00000 -0.41573 0.00000 0.00000 -0.41573 0.00000 0.00000 0.00000 0.83145 0.00000 0.00000 0.83145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95860 *10**21 V / m**2 V20 TOT/SRF= -1.69620 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97930 0.00000 0.00000 0.97930 0.00000 0.00000 0.00000 0.97930 0.00000 0.00000 0.97930 0.00000 0.00000 0.00000 -1.95860 0.00000 0.00000 -1.95860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.37855 *10**21 V / m**2 V20 TOT/SRF= 2.92591 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68927 0.00000 0.00000 -1.68927 0.00000 0.00000 0.00000 -1.68927 0.00000 0.00000 -1.68927 0.00000 0.00000 0.00000 3.37855 0.00000 0.00000 3.37855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.699 0.000 0.000 740.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.617 0.000 0.000 884.617 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582175E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653748E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216200E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216200E-02 :DEN : DENSITY INTEGRALS = -19163.384971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83430 v5,v5c,v5x -1.04897 -0.28839 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450923 -3.3450923 -3.3409877 -3.3409877 -3.3351374 :EIG00006: -3.3342653 -1.9699714 -1.9697292 -1.9691457 -1.9691457 :EIG00011: -1.9690888 -1.9690888 -1.9689847 -1.9689648 -1.9681060 :EIG00016: -1.9680606 -1.7318070 -1.7151347 -0.7947088 -0.6966421 :EIG00021: -0.5456244 -0.5456244 -0.5190942 -0.5105606 -0.5105606 :EIG00026: -0.4260252 -0.2543201 -0.1731351 0.2467098 0.2830389 :EIG00031: 0.2856851 0.3035405 0.3035405 0.3386690 0.3386690 :EIG00036: 0.3439027 0.3945485 0.4135417 0.4135417 0.4140123 :EIG00041: 0.4140123 0.4920508 0.5300328 0.5306399 0.5574645 :EIG00046: 0.5574645 0.5724270 0.6798108 0.7547815 0.7547815 :EIG00051: 0.7580818 0.7831037 0.8341515 0.8354820 0.8365012 :EIG00056: 0.8476645 0.8476645 0.8567068 0.8567068 0.8584872 :EIG00061: 0.8619643 0.8664581 0.8664581 0.8738017 0.8823156 :EIG00066: 0.8823156 0.8997329 0.9360150 0.9628610 0.9929389 :EIG00071: 1.0102117 1.0599942 1.0797128 1.0869596 1.0869596 :EIG00076: 1.1075475 1.1075475 1.1827875 1.2506524 1.2506524 :EIG00081: 1.2673803 1.3575362 1.4377994 1.4616430 1.4616430 :EIG00086: 1.5270552 1.5308540 1.5705461 1.5767676 1.5767676 :EIG00091: 1.6784439 1.6784439 1.6930925 1.7609113 1.8689632 :EIG00096: 1.9086401 1.9086401 1.9480382 1.9673786 1.9673786 :EIG00101: 1.9685322 1.9909382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421600 2.00000000 :BAN00039: 39 0.378843 0.441362 2.00000000 :BAN00040: 40 0.401048 0.443185 2.00000000 :BAN00041: 41 0.413560 0.460337 2.00000000 :BAN00042: 42 0.442429 0.496491 2.00000000 :BAN00043: 43 0.452415 0.530035 2.00000000 :BAN00044: 44 0.460547 0.547953 1.98169417 :BAN00045: 45 0.496425 0.558958 1.93237319 :BAN00046: 46 0.498397 0.558958 1.90555795 :BAN00047: 47 0.516162 0.658506 0.09590990 :BAN00048: 48 0.519734 0.681886 0.08446479 :BAN00049: 49 0.595472 0.754781 0.00000000 :BAN00050: 50 0.595929 0.754781 0.00000000 :BAN00051: 51 0.744233 0.835009 0.00000000 :BAN00052: 52 0.783104 0.836220 0.00000000 :BAN00053: 53 0.821892 0.841616 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1290 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.934890 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925079 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207893 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.358218 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844978632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241823642 Ry :2S 001: 2S -59.165267107 Ry :2PP001: 2P* -50.867573828 Ry :2P 001: 2P -49.950142767 Ry :3S 001: 3S -5.833919364 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.324 0.000 0.000 -585.324 :1S 002: 1S -860.074128671 Ry :2S 002: 2S -108.206346688 Ry :2PP002: 2P* -96.562927149 Ry :2P 002: 2P -93.875639428 Ry :3S 002: 3S -12.963162139 Ry :3PP002: 3P* -9.052118744 Ry :3P 002: 3P -8.683066899 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545749487 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.195 0.000 0.000 -763.195 :1S 004: 1S -2844.676085090 Ry :2S 004: 2S -451.660250400 Ry :2PP004: 2P* -425.874559321 Ry :2P 004: 2P -395.509206205 Ry :3S 004: 3S -95.665042284 Ry :3PP004: 3P* -84.799085861 Ry :3P 004: 3P -78.880596943 Ry :3DD004: 3D* -59.858768134 Ry :3D 004: 3D -58.592608314 Ry :4S 004: 4S -18.370899277 Ry :4PP004: 4P* -14.374089333 Ry :4P 004: 4P -13.116325954 Ry :4DD004: 4D* -6.567906532 Ry :4D 004: 4D -6.349791188 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841456 0.000000 14883.133371 14888.974827 :RTO002: 2 39.260194 0.000000 34991.573915 35030.834109 :RTO003: 3 15.200758 0.000000 304.050006 319.250765 :RTO004: 4 321.194827 0.000000 350518.815083 350840.009910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149181 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230421 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213117 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471526 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213608 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000379 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0004327 for atom 1 spin 1) 0.0002003 :BIG check (qbig,qrms,qtot) 0.144D-03 0.180D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10883 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.163D+01 :INFO : Block 5 0.104D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 1.0042 Expected 0.0168 Next 0.0165 All 0.9987 :INFO : Bounds 0.100D+00 0.200D+00 0.605D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 1.004 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.100D+00 0.165D-01 :DIRP : |BROYD|= 0.682D-05 |PRATT|= 0.180D-03 ANGLE= 86.6 DEGREES :DIRB : |BROYD|= 0.123D-04 |PRATT|= 0.839D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213604 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965194 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.375 0.000 0.000 155.375 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.375 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.375000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE961:961. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83153 *10**21 V / m**2 V20 TOT/SRF= 0.72013 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41577 0.00000 0.00000 -0.41577 0.00000 0.00000 0.00000 -0.41577 0.00000 0.00000 -0.41577 0.00000 0.00000 0.00000 0.83153 0.00000 0.00000 0.83153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95864 *10**21 V / m**2 V20 TOT/SRF= -1.69623 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97932 0.00000 0.00000 0.97932 0.00000 0.00000 0.00000 0.97932 0.00000 0.00000 0.97932 0.00000 0.00000 0.00000 -1.95864 0.00000 0.00000 -1.95864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.37854 *10**21 V / m**2 V20 TOT/SRF= 2.92591 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68927 0.00000 0.00000 -1.68927 0.00000 0.00000 0.00000 -1.68927 0.00000 0.00000 -1.68927 0.00000 0.00000 0.00000 3.37854 0.00000 0.00000 3.37854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.694 0.000 0.000 740.694 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.620 0.000 0.000 884.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653745E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653745E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216197E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216197E-02 :DEN : DENSITY INTEGRALS = -19163.384996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83430 v5,v5c,v5x -1.04897 -0.28839 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450921 -3.3450921 -3.3409875 -3.3409875 -3.3351376 :EIG00006: -3.3342654 -1.9699712 -1.9697290 -1.9691455 -1.9691455 :EIG00011: -1.9690886 -1.9690886 -1.9689845 -1.9689646 -1.9681058 :EIG00016: -1.9680604 -1.7318071 -1.7151348 -0.7947090 -0.6966424 :EIG00021: -0.5456245 -0.5456245 -0.5190943 -0.5105607 -0.5105607 :EIG00026: -0.4260253 -0.2543199 -0.1731349 0.2467097 0.2830390 :EIG00031: 0.2856848 0.3035403 0.3035403 0.3386691 0.3386691 :EIG00036: 0.3439028 0.3945487 0.4135414 0.4135414 0.4140124 :EIG00041: 0.4140124 0.4920508 0.5300330 0.5306399 0.5574646 :EIG00046: 0.5574646 0.5724272 0.6798109 0.7547815 0.7547815 :EIG00051: 0.7580818 0.7831037 0.8341514 0.8354822 0.8365013 :EIG00056: 0.8476644 0.8476644 0.8567067 0.8567067 0.8584871 :EIG00061: 0.8619643 0.8664580 0.8664580 0.8738017 0.8823155 :EIG00066: 0.8823155 0.8997329 0.9360149 0.9628610 0.9929389 :EIG00071: 1.0102116 1.0599943 1.0797127 1.0869597 1.0869597 :EIG00076: 1.1075475 1.1075475 1.1827875 1.2506525 1.2506525 :EIG00081: 1.2673802 1.3575363 1.4377995 1.4616431 1.4616431 :EIG00086: 1.5270553 1.5308541 1.5705463 1.5767677 1.5767677 :EIG00091: 1.6784439 1.6784439 1.6930926 1.7609114 1.8689633 :EIG00096: 1.9086402 1.9086402 1.9480382 1.9673787 1.9673787 :EIG00101: 1.9685322 1.9909382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421600 2.00000000 :BAN00039: 39 0.378843 0.441362 2.00000000 :BAN00040: 40 0.401048 0.443185 2.00000000 :BAN00041: 41 0.413560 0.460337 2.00000000 :BAN00042: 42 0.442429 0.496491 2.00000000 :BAN00043: 43 0.452415 0.530036 2.00000000 :BAN00044: 44 0.460547 0.547953 1.98169435 :BAN00045: 45 0.496425 0.558958 1.93237322 :BAN00046: 46 0.498398 0.558958 1.90555823 :BAN00047: 47 0.516162 0.658506 0.09590970 :BAN00048: 48 0.519734 0.681886 0.08446450 :BAN00049: 49 0.595472 0.754782 0.00000000 :BAN00050: 50 0.595929 0.754782 0.00000000 :BAN00051: 51 0.744233 0.835009 0.00000000 :BAN00052: 52 0.783104 0.836220 0.00000000 :BAN00053: 53 0.821892 0.841616 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048462 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1290 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.934778 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925075 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207890 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.358219 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999986 :SUM : SUM OF EIGENVALUES = -81.844978429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241823279 Ry :2S 001: 2S -59.165266870 Ry :2PP001: 2P* -50.867573574 Ry :2P 001: 2P -49.950142515 Ry :3S 001: 3S -5.833919282 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.321 0.000 0.000 -585.321 :1S 002: 1S -860.074128392 Ry :2S 002: 2S -108.206346425 Ry :2PP002: 2P* -96.562926883 Ry :2P 002: 2P -93.875639161 Ry :3S 002: 3S -12.963161948 Ry :3PP002: 3P* -9.052118554 Ry :3P 002: 3P -8.683066710 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545750046 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.198 0.000 0.000 -763.198 :1S 004: 1S -2844.676084560 Ry :2S 004: 2S -451.660250015 Ry :2PP004: 2P* -425.874558906 Ry :2P 004: 2P -395.509205801 Ry :3S 004: 3S -95.665042156 Ry :3PP004: 3P* -84.799085721 Ry :3P 004: 3P -78.880596815 Ry :3DD004: 3D* -59.858767972 Ry :3D 004: 3D -58.592608157 Ry :4S 004: 4S -18.370899360 Ry :4PP004: 4P* -14.374089418 Ry :4P 004: 4P -13.116326043 Ry :4DD004: 4D* -6.567906626 Ry :4D 004: 4D -6.349791283 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841456 0.000000 14883.133370 14888.974825 :RTO002: 2 39.260193 0.000000 34991.573913 35030.834105 :RTO003: 3 15.200759 0.000000 304.050006 319.250766 :RTO004: 4 321.194829 0.000000 350518.815061 350840.009889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213126 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213604 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965194 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000368 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000718 :DIS : CHARGE DISTANCE ( 0.0004325 for atom 1 spin 1) 0.0001999 :BIG check (qbig,qrms,qtot) 0.144D-03 0.180D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10883 DISTAN 0.419D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.161D+01 :INFO : Block 5 0.104D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.9997 Expected 0.0165 Next 0.0161 All 0.9997 :INFO : Bounds 0.100D+00 0.200D+00 0.622D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 1.000 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.161D-01 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.176D-03 ANGLE= 91.4 DEGREES :DIRB : |BROYD|= 0.201D-04 |PRATT|= 0.838D-03 ANGLE= 102.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4232827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471531 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965204 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.373 0.000 0.000 155.373 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.422 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.373 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.422 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.422000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE962:962. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83152 *10**21 V / m**2 V20 TOT/SRF= 0.72012 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41576 0.00000 0.00000 -0.41576 0.00000 0.00000 0.00000 -0.41576 0.00000 0.00000 -0.41576 0.00000 0.00000 0.00000 0.83152 0.00000 0.00000 0.83152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95869 *10**21 V / m**2 V20 TOT/SRF= -1.69628 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97935 0.00000 0.00000 0.97935 0.00000 0.00000 0.00000 0.97935 0.00000 0.00000 0.97935 0.00000 0.00000 0.00000 -1.95869 0.00000 0.00000 -1.95869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93432 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89487E-01 :EFG004: EFG = 3.37856 *10**21 V / m**2 V20 TOT/SRF= 2.92592 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68928 0.00000 0.00000 -1.68928 0.00000 0.00000 0.00000 -1.68928 0.00000 0.00000 -1.68928 0.00000 0.00000 0.00000 3.37856 0.00000 0.00000 3.37856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.702 0.000 0.000 740.702 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.611 0.000 0.000 884.611 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653749E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216199E-02 :DEN : DENSITY INTEGRALS = -19163.385018 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63656 0.19773 -0.83430 v5,v5c,v5x -1.04897 -0.28839 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450920 -3.3450920 -3.3409875 -3.3409875 -3.3351374 :EIG00006: -3.3342653 -1.9699716 -1.9697294 -1.9691458 -1.9691458 :EIG00011: -1.9690889 -1.9690889 -1.9689849 -1.9689650 -1.9681062 :EIG00016: -1.9680607 -1.7318069 -1.7151346 -0.7947089 -0.6966422 :EIG00021: -0.5456244 -0.5456244 -0.5190942 -0.5105606 -0.5105606 :EIG00026: -0.4260252 -0.2543202 -0.1731353 0.2467097 0.2830387 :EIG00031: 0.2856849 0.3035403 0.3035403 0.3386690 0.3386690 :EIG00036: 0.3439026 0.3945486 0.4135415 0.4135415 0.4140122 :EIG00041: 0.4140122 0.4920508 0.5300330 0.5306399 0.5574645 :EIG00046: 0.5574645 0.5724272 0.6798107 0.7547814 0.7547814 :EIG00051: 0.7580818 0.7831038 0.8341517 0.8354820 0.8365011 :EIG00056: 0.8476647 0.8476647 0.8567070 0.8567070 0.8584874 :EIG00061: 0.8619645 0.8664584 0.8664584 0.8738020 0.8823159 :EIG00066: 0.8823159 0.8997329 0.9360152 0.9628610 0.9929390 :EIG00071: 1.0102117 1.0599941 1.0797127 1.0869596 1.0869596 :EIG00076: 1.1075475 1.1075475 1.1827874 1.2506523 1.2506523 :EIG00081: 1.2673802 1.3575361 1.4377992 1.4616429 1.4616429 :EIG00086: 1.5270551 1.5308540 1.5705460 1.5767674 1.5767674 :EIG00091: 1.6784438 1.6784438 1.6930923 1.7609112 1.8689631 :EIG00096: 1.9086400 1.9086400 1.9480380 1.9673785 1.9673785 :EIG00101: 1.9685321 1.9909382 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370298 0.421600 2.00000000 :BAN00039: 39 0.378843 0.441362 2.00000000 :BAN00040: 40 0.401048 0.443185 2.00000000 :BAN00041: 41 0.413560 0.460337 2.00000000 :BAN00042: 42 0.442429 0.496491 2.00000000 :BAN00043: 43 0.452415 0.530035 2.00000000 :BAN00044: 44 0.460547 0.547953 1.98169425 :BAN00045: 45 0.496425 0.558958 1.93237311 :BAN00046: 46 0.498398 0.558958 1.90555806 :BAN00047: 47 0.516162 0.658506 0.09590983 :BAN00048: 48 0.519734 0.681886 0.08446476 :BAN00049: 49 0.595472 0.754781 0.00000000 :BAN00050: 50 0.595929 0.754781 0.00000000 :BAN00051: 51 0.744233 0.835009 0.00000000 :BAN00052: 52 0.783104 0.836220 0.00000000 :BAN00053: 53 0.821892 0.841616 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04196 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4419 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1290 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.934841 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925093 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207893 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1567 0.3529 :VZZ004: EFG INSIDE SPHERE 4 = 3.358223 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 92.000006 :SUM : SUM OF EIGENVALUES = -81.844973473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241822979 Ry :2S 001: 2S -59.165266582 Ry :2PP001: 2P* -50.867573282 Ry :2P 001: 2P -49.950142223 Ry :3S 001: 3S -5.833919171 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.326 0.000 0.000 -585.326 :1S 002: 1S -860.074128746 Ry :2S 002: 2S -108.206346795 Ry :2PP002: 2P* -96.562927251 Ry :2P 002: 2P -93.875639530 Ry :3S 002: 3S -12.963162290 Ry :3PP002: 3P* -9.052118896 Ry :3P 002: 3P -8.683067051 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545749744 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.190 0.000 0.000 -763.190 :1S 004: 1S -2844.676084508 Ry :2S 004: 2S -451.660249836 Ry :2PP004: 2P* -425.874558754 Ry :2P 004: 2P -395.509205639 Ry :3S 004: 3S -95.665041752 Ry :3PP004: 3P* -84.799085327 Ry :3P 004: 3P -78.880596412 Ry :3DD004: 3D* -59.858767598 Ry :3D 004: 3D -58.592607778 Ry :4S 004: 4S -18.370898856 Ry :4PP004: 4P* -14.374088920 Ry :4P 004: 4P -13.116325550 Ry :4DD004: 4D* -6.567906151 Ry :4D 004: 4D -6.349790810 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841456 0.000000 14883.133365 14888.974821 :RTO002: 2 39.260195 0.000000 34991.573906 35030.834101 :RTO003: 3 15.200759 0.000000 304.050006 319.250765 :RTO004: 4 321.194809 0.000000 350518.815124 350840.009933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0476234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213123 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99171 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4232827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213609 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965204 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000375 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000727 :DIS : CHARGE DISTANCE ( 0.0004342 for atom 1 spin 1) 0.0002005 :BIG check (qbig,qrms,qtot) 0.145D-03 0.181D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10881 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.193D+01 :INFO : Block 5 0.125D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 1.0012 Expected 0.0161 Next 0.0197 All 1.0015 :INFO : Bounds 0.100D+00 0.200D+00 0.507D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 1.001 PRED 0.016 NEXT 0.020 :INFO : DMIXM and Projections 0.100D+00 0.197D-01 :DIRP : |BROYD|= 0.397D-04 |PRATT|= 0.194D-03 ANGLE= 107.6 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.842D-03 ANGLE= 83.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471523 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213568 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.376 0.000 0.000 155.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.421 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.421000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE963:963. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83130 *10**21 V / m**2 V20 TOT/SRF= 0.71993 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41565 0.00000 0.00000 -0.41565 0.00000 0.00000 0.00000 -0.41565 0.00000 0.00000 -0.41565 0.00000 0.00000 0.00000 0.83130 0.00000 0.00000 0.83130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95896 *10**21 V / m**2 V20 TOT/SRF= -1.69651 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97948 0.00000 0.00000 0.97948 0.00000 0.00000 0.00000 0.97948 0.00000 0.00000 0.97948 0.00000 0.00000 0.00000 -1.95896 0.00000 0.00000 -1.95896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07887 *10**21 V / m**2 V20 TOT/SRF= 0.93433 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.37863 *10**21 V / m**2 V20 TOT/SRF= 2.92598 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68932 0.00000 0.00000 -1.68932 0.00000 0.00000 0.00000 -1.68932 0.00000 0.00000 -1.68932 0.00000 0.00000 0.00000 3.37863 0.00000 0.00000 3.37863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.661 0.000 0.000 740.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.627 0.000 0.000 884.627 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653729E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653729E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216178E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216178E-02 :DEN : DENSITY INTEGRALS = -19163.383738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28838 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450871 -3.3450871 -3.3409825 -3.3409825 -3.3351318 :EIG00006: -3.3342597 -1.9699689 -1.9697268 -1.9691431 -1.9691431 :EIG00011: -1.9690862 -1.9690862 -1.9689823 -1.9689624 -1.9681035 :EIG00016: -1.9680580 -1.7318149 -1.7151426 -0.7947157 -0.6966494 :EIG00021: -0.5456313 -0.5456313 -0.5191004 -0.5105676 -0.5105676 :EIG00026: -0.4260311 -0.2543176 -0.1731322 0.2467069 0.2830421 :EIG00031: 0.2856788 0.3035342 0.3035342 0.3386723 0.3386723 :EIG00036: 0.3439039 0.3945533 0.4135359 0.4135359 0.4140160 :EIG00041: 0.4140160 0.4920557 0.5300378 0.5306440 0.5574689 :EIG00046: 0.5574689 0.5724321 0.6798108 0.7547842 0.7547842 :EIG00051: 0.7580793 0.7830981 0.8341407 0.8354846 0.8365007 :EIG00056: 0.8476536 0.8476536 0.8566966 0.8566966 0.8584768 :EIG00061: 0.8619561 0.8664473 0.8664473 0.8737916 0.8823043 :EIG00066: 0.8823043 0.8997280 0.9360069 0.9628563 0.9929336 :EIG00071: 1.0102062 1.0599940 1.0797107 1.0869585 1.0869585 :EIG00076: 1.1075442 1.1075442 1.1827860 1.2506509 1.2506509 :EIG00081: 1.2673778 1.3575361 1.4378011 1.4616422 1.4616422 :EIG00086: 1.5270578 1.5308524 1.5705484 1.5767684 1.5767684 :EIG00091: 1.6784416 1.6784416 1.6930949 1.7609113 1.8689634 :EIG00096: 1.9086404 1.9086404 1.9480365 1.9673786 1.9673786 :EIG00101: 1.9685307 1.9909350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370300 0.421603 2.00000000 :BAN00039: 39 0.378847 0.441367 2.00000000 :BAN00040: 40 0.401042 0.443190 2.00000000 :BAN00041: 41 0.413554 0.460341 2.00000000 :BAN00042: 42 0.442433 0.496496 2.00000000 :BAN00043: 43 0.452417 0.530040 2.00000000 :BAN00044: 44 0.460548 0.547956 1.98169449 :BAN00045: 45 0.496430 0.558962 1.93237030 :BAN00046: 46 0.498402 0.558962 1.90555724 :BAN00047: 47 0.516166 0.658508 0.09591077 :BAN00048: 48 0.519738 0.681887 0.08446720 :BAN00049: 49 0.595477 0.754784 0.00000000 :BAN00050: 50 0.595934 0.754784 0.00000000 :BAN00051: 51 0.744235 0.834999 0.00000000 :BAN00052: 52 0.783098 0.836209 0.00000000 :BAN00053: 53 0.821884 0.841605 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.935183 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925123 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207838 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498941 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358238 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844970590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241818625 Ry :2S 001: 2S -59.165261550 Ry :2PP001: 2P* -50.867568335 Ry :2P 001: 2P -49.950137268 Ry :3S 001: 3S -5.833914003 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.293 0.000 0.000 -585.293 :1S 002: 1S -860.074125546 Ry :2S 002: 2S -108.206343774 Ry :2PP002: 2P* -96.562924190 Ry :2P 002: 2P -93.875636474 Ry :3S 002: 3S -12.963159678 Ry :3PP002: 3P* -9.052116275 Ry :3P 002: 3P -8.683064432 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545759745 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.198 0.000 0.000 -763.198 :1S 004: 1S -2844.676100925 Ry :2S 004: 2S -451.660266679 Ry :2PP004: 2P* -425.874575512 Ry :2P 004: 2P -395.509222427 Ry :3S 004: 3S -95.665058913 Ry :3PP004: 3P* -84.799102482 Ry :3P 004: 3P -78.880613550 Ry :3DD004: 3D* -59.858784744 Ry :3D 004: 3D -58.592624924 Ry :4S 004: 4S -18.370913855 Ry :4PP004: 4P* -14.374103727 Ry :4P 004: 4P -13.116340125 Ry :4DD004: 4D* -6.567920191 Ry :4D 004: 4D -6.349804768 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841436 0.000000 14883.133327 14888.974763 :RTO002: 2 39.260162 0.000000 34991.573785 35030.833947 :RTO003: 3 15.200772 0.000000 304.050009 319.250781 :RTO004: 4 321.195192 0.000000 350518.815769 350840.010961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230439 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213217 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471523 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213568 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000266 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0004262 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.142D-03 0.177D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10881 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.198D+01 :INFO : Block 5 0.129D+01 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9988 Expected 0.0197 Next 0.0199 All 0.9955 :INFO : Bounds 0.101D+00 0.200D+00 0.503D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.320 RED 0.999 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.101D+00 0.199D-01 :DIRP : |BROYD|= 0.258D-04 |PRATT|= 0.199D-03 ANGLE= 96.9 DEGREES :DIRB : |BROYD|= 0.508D-04 |PRATT|= 0.843D-03 ANGLE= 117.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233223 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.368 0.000 0.000 155.368 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.429 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.368 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.368000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.429000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE964:964. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83125 *10**21 V / m**2 V20 TOT/SRF= 0.71989 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41563 0.00000 0.00000 -0.41563 0.00000 0.00000 0.00000 -0.41563 0.00000 0.00000 -0.41563 0.00000 0.00000 0.00000 0.83125 0.00000 0.00000 0.83125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95911 *10**21 V / m**2 V20 TOT/SRF= -1.69664 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97956 0.00000 0.00000 0.97956 0.00000 0.00000 0.00000 0.97956 0.00000 0.00000 0.97956 0.00000 0.00000 0.00000 -1.95911 0.00000 0.00000 -1.95911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07886 *10**21 V / m**2 V20 TOT/SRF= 0.93432 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07886 0.00000 0.00000 1.07886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.37863 *10**21 V / m**2 V20 TOT/SRF= 2.92598 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 3.37863 0.00000 0.00000 3.37863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.672 0.000 0.000 740.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.620 0.000 0.000 884.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653734E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216182E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216182E-02 :DEN : DENSITY INTEGRALS = -19163.383747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28838 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450874 -3.3450874 -3.3409828 -3.3409828 -3.3351319 :EIG00006: -3.3342597 -1.9699695 -1.9697273 -1.9691436 -1.9691436 :EIG00011: -1.9690867 -1.9690867 -1.9689828 -1.9689629 -1.9681039 :EIG00016: -1.9680585 -1.7318147 -1.7151424 -0.7947153 -0.6966489 :EIG00021: -0.5456311 -0.5456311 -0.5191003 -0.5105674 -0.5105674 :EIG00026: -0.4260309 -0.2543181 -0.1731327 0.2467069 0.2830416 :EIG00031: 0.2856792 0.3035346 0.3035346 0.3386719 0.3386719 :EIG00036: 0.3439036 0.3945529 0.4135363 0.4135363 0.4140155 :EIG00041: 0.4140155 0.4920554 0.5300374 0.5306437 0.5574686 :EIG00046: 0.5574686 0.5724317 0.6798106 0.7547839 0.7547839 :EIG00051: 0.7580792 0.7830982 0.8341411 0.8354842 0.8365003 :EIG00056: 0.8476540 0.8476540 0.8566970 0.8566970 0.8584771 :EIG00061: 0.8619563 0.8664476 0.8664476 0.8737919 0.8823047 :EIG00066: 0.8823047 0.8997281 0.9360071 0.9628563 0.9929336 :EIG00071: 1.0102063 1.0599937 1.0797106 1.0869583 1.0869583 :EIG00076: 1.1075442 1.1075442 1.1827859 1.2506508 1.2506508 :EIG00081: 1.2673778 1.3575357 1.4378007 1.4616419 1.4616419 :EIG00086: 1.5270573 1.5308522 1.5705479 1.5767681 1.5767681 :EIG00091: 1.6784415 1.6784415 1.6930943 1.7609110 1.8689630 :EIG00096: 1.9086400 1.9086400 1.9480363 1.9673784 1.9673784 :EIG00101: 1.9685304 1.9909350 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370299 0.421603 2.00000000 :BAN00039: 39 0.378847 0.441367 2.00000000 :BAN00040: 40 0.401043 0.443189 2.00000000 :BAN00041: 41 0.413555 0.460341 2.00000000 :BAN00042: 42 0.442433 0.496495 2.00000000 :BAN00043: 43 0.452416 0.530040 2.00000000 :BAN00044: 44 0.460548 0.547956 1.98169431 :BAN00045: 45 0.496429 0.558962 1.93237030 :BAN00046: 46 0.498402 0.558962 1.90555693 :BAN00047: 47 0.516166 0.658508 0.09591098 :BAN00048: 48 0.519738 0.681886 0.08446749 :BAN00049: 49 0.595476 0.754784 0.00000000 :BAN00050: 50 0.595933 0.754784 0.00000000 :BAN00051: 51 0.744235 0.835000 0.00000000 :BAN00052: 52 0.783098 0.836210 0.00000000 :BAN00053: 53 0.821884 0.841606 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.935248 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925124 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207843 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498940 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358240 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844985239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241817848 Ry :2S 001: 2S -59.165261100 Ry :2PP001: 2P* -50.867567835 Ry :2P 001: 2P -49.950136773 Ry :3S 001: 3S -5.833914202 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.300 0.000 0.000 -585.300 :1S 002: 1S -860.074126309 Ry :2S 002: 2S -108.206344504 Ry :2PP002: 2P* -96.562924930 Ry :2P 002: 2P -93.875637213 Ry :3S 002: 3S -12.963160189 Ry :3PP002: 3P* -9.052116784 Ry :3P 002: 3P -8.683064937 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758772 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.191 0.000 0.000 -763.191 :1S 004: 1S -2844.676100880 Ry :2S 004: 2S -451.660266507 Ry :2PP004: 2P* -425.874575366 Ry :2P 004: 2P -395.509222271 Ry :3S 004: 3S -95.665058531 Ry :3PP004: 3P* -84.799102110 Ry :3P 004: 3P -78.880613168 Ry :3DD004: 3D* -59.858784389 Ry :3D 004: 3D -58.592624565 Ry :4S 004: 4S -18.370913363 Ry :4PP004: 4P* -14.374103241 Ry :4P 004: 4P -13.116339643 Ry :4DD004: 4D* -6.567919725 Ry :4D 004: 4D -6.349804303 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841438 0.000000 14883.133310 14888.974748 :RTO002: 2 39.260162 0.000000 34991.573795 35030.833957 :RTO003: 3 15.200770 0.000000 304.050009 319.250778 :RTO004: 4 321.195176 0.000000 350518.815762 350840.010938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475882 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213201 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233223 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213578 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000581 :DIS : CHARGE DISTANCE ( 0.0004268 for atom 1 spin 1) 0.0001922 :BIG check (qbig,qrms,qtot) 0.142D-03 0.177D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10878 DISTAN 0.422D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.129D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 1.0026 Expected 0.0199 Next 0.0220 All 1.0033 :INFO : Bounds 0.100D+00 0.200D+00 0.454D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 1.003 PRED 0.020 NEXT 0.022 :INFO : DMIXM and Projections 0.100D+00 0.220D-01 :DIRP : |BROYD|= 0.172D-04 |PRATT|= 0.195D-03 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.613D-04 |PRATT|= 0.842D-03 ANGLE= 83.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213577 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.372 0.000 0.000 155.372 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.429 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.372 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.429000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE965:965. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83162 *10**21 V / m**2 V20 TOT/SRF= 0.72020 -0.03438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41581 0.00000 0.00000 -0.41581 0.00000 0.00000 0.00000 -0.41581 0.00000 0.00000 -0.41581 0.00000 0.00000 0.00000 0.83162 0.00000 0.00000 0.83162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95917 *10**21 V / m**2 V20 TOT/SRF= -1.69669 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97958 0.00000 0.00000 0.97958 0.00000 0.00000 0.00000 0.97958 0.00000 0.00000 0.97958 0.00000 0.00000 0.00000 -1.95917 0.00000 0.00000 -1.95917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07886 *10**21 V / m**2 V20 TOT/SRF= 0.93432 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 -0.53943 0.00000 0.00000 -0.53943 0.00000 0.00000 0.00000 1.07886 0.00000 0.00000 1.07886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89482E-01 :EFG004: EFG = 3.37863 *10**21 V / m**2 V20 TOT/SRF= 2.92598 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 -1.68931 0.00000 0.00000 -1.68931 0.00000 0.00000 0.00000 3.37863 0.00000 0.00000 3.37863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.685 0.000 0.000 740.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.624 0.000 0.000 884.624 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986313E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582096E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582096E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653741E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653741E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216180E-02 :DEN : DENSITY INTEGRALS = -19163.383759 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28838 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450870 -3.3450870 -3.3409825 -3.3409825 -3.3351326 :EIG00006: -3.3342604 -1.9699686 -1.9697265 -1.9691428 -1.9691428 :EIG00011: -1.9690859 -1.9690859 -1.9689820 -1.9689621 -1.9681031 :EIG00016: -1.9680576 -1.7318150 -1.7151427 -0.7947159 -0.6966497 :EIG00021: -0.5456315 -0.5456315 -0.5191006 -0.5105677 -0.5105677 :EIG00026: -0.4260313 -0.2543178 -0.1731324 0.2467066 0.2830418 :EIG00031: 0.2856786 0.3035339 0.3035339 0.3386719 0.3386719 :EIG00036: 0.3439037 0.3945534 0.4135356 0.4135356 0.4140156 :EIG00041: 0.4140156 0.4920552 0.5300379 0.5306436 0.5574685 :EIG00046: 0.5574685 0.5724322 0.6798105 0.7547839 0.7547839 :EIG00051: 0.7580789 0.7830980 0.8341408 0.8354844 0.8365003 :EIG00056: 0.8476538 0.8476538 0.8566968 0.8566968 0.8584770 :EIG00061: 0.8619562 0.8664475 0.8664475 0.8737918 0.8823045 :EIG00066: 0.8823045 0.8997278 0.9360070 0.9628561 0.9929335 :EIG00071: 1.0102059 1.0599936 1.0797104 1.0869583 1.0869583 :EIG00076: 1.1075440 1.1075440 1.1827856 1.2506507 1.2506507 :EIG00081: 1.2673775 1.3575357 1.4378008 1.4616419 1.4616419 :EIG00086: 1.5270575 1.5308522 1.5705481 1.5767680 1.5767680 :EIG00091: 1.6784413 1.6784413 1.6930945 1.7609109 1.8689630 :EIG00096: 1.9086400 1.9086400 1.9480360 1.9673783 1.9673783 :EIG00101: 1.9685303 1.9909347 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370299 0.421603 2.00000000 :BAN00039: 39 0.378847 0.441366 2.00000000 :BAN00040: 40 0.401042 0.443189 2.00000000 :BAN00041: 41 0.413554 0.460341 2.00000000 :BAN00042: 42 0.442433 0.496495 2.00000000 :BAN00043: 43 0.452416 0.530040 2.00000000 :BAN00044: 44 0.460548 0.547956 1.98169469 :BAN00045: 45 0.496429 0.558962 1.93237050 :BAN00046: 46 0.498402 0.558962 1.90555762 :BAN00047: 47 0.516166 0.658508 0.09591052 :BAN00048: 48 0.519738 0.681886 0.08446667 :BAN00049: 49 0.595477 0.754784 0.00000000 :BAN00050: 50 0.595933 0.754784 0.00000000 :BAN00051: 51 0.744235 0.835000 0.00000000 :BAN00052: 52 0.783098 0.836209 0.00000000 :BAN00053: 53 0.821884 0.841606 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.934914 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925114 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421321 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3517 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207839 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498940 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358244 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.844980397 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241818704 Ry :2S 001: 2S -59.165261808 Ry :2PP001: 2P* -50.867568572 Ry :2P 001: 2P -49.950137507 Ry :3S 001: 3S -5.833914249 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.310 0.000 0.000 -585.310 :1S 002: 1S -860.074125101 Ry :2S 002: 2S -108.206343379 Ry :2PP002: 2P* -96.562923791 Ry :2P 002: 2P -93.875636075 Ry :3S 002: 3S -12.963159306 Ry :3PP002: 3P* -9.052115910 Ry :3P 002: 3P -8.683064069 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545759609 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.196 0.000 0.000 -763.196 :1S 004: 1S -2844.676101277 Ry :2S 004: 2S -451.660266806 Ry :2PP004: 2P* -425.874575688 Ry :2P 004: 2P -395.509222585 Ry :3S 004: 3S -95.665058624 Ry :3PP004: 3P* -84.799102213 Ry :3P 004: 3P -78.880613263 Ry :3DD004: 3D* -59.858784509 Ry :3D 004: 3D -58.592624682 Ry :4S 004: 4S -18.370913377 Ry :4PP004: 4P* -14.374103258 Ry :4P 004: 4P -13.116339662 Ry :4DD004: 4D* -6.567919758 Ry :4D 004: 4D -6.349804338 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841436 0.000000 14883.133346 14888.974783 :RTO002: 2 39.260151 0.000000 34991.573788 35030.833939 :RTO003: 3 15.200771 0.000000 304.050009 319.250779 :RTO004: 4 321.195157 0.000000 350518.815911 350840.011069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213213 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213577 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002559 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000275 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000586 :DIS : CHARGE DISTANCE ( 0.0004247 for atom 1 spin 1) 0.0001917 :BIG check (qbig,qrms,qtot) 0.142D-03 0.177D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10878 DISTAN 0.420D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.196D+01 :INFO : Block 5 0.133D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9979 Expected 0.0220 Next 0.0203 All 0.9985 :INFO : Bounds 0.100D+00 0.200D+00 0.492D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 0.998 PRED 0.022 NEXT 0.020 :INFO : DMIXM and Projections 0.100D+00 0.203D-01 :DIRP : |BROYD|= 0.958D-04 |PRATT|= 0.191D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.841D-03 ANGLE= 65.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233198 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.375 0.000 0.000 155.375 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.375 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.375000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE966:966. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.83135 *10**21 V / m**2 V20 TOT/SRF= 0.71997 -0.03437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41567 0.00000 0.00000 -0.41567 0.00000 0.00000 0.00000 -0.41567 0.00000 0.00000 -0.41567 0.00000 0.00000 0.00000 0.83135 0.00000 0.00000 0.83135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95859 *10**21 V / m**2 V20 TOT/SRF= -1.69618 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97929 0.00000 0.00000 0.97929 0.00000 0.00000 0.00000 0.97929 0.00000 0.00000 0.97929 0.00000 0.00000 0.00000 -1.95859 0.00000 0.00000 -1.95859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07889 *10**21 V / m**2 V20 TOT/SRF= 0.93434 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 -0.53944 0.00000 0.00000 -0.53944 0.00000 0.00000 0.00000 1.07889 0.00000 0.00000 1.07889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.37860 *10**21 V / m**2 V20 TOT/SRF= 2.92596 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68930 0.00000 0.00000 -1.68930 0.00000 0.00000 0.00000 -1.68930 0.00000 0.00000 -1.68930 0.00000 0.00000 0.00000 3.37860 0.00000 0.00000 3.37860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.627 0.000 0.000 740.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.639 0.000 0.000 884.639 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582147E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653713E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216176E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216176E-02 :DEN : DENSITY INTEGRALS = -19163.383938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28838 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04896 -0.28838 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450875 -3.3450875 -3.3409829 -3.3409829 -3.3351329 :EIG00006: -3.3342608 -1.9699689 -1.9697267 -1.9691432 -1.9691432 :EIG00011: -1.9690863 -1.9690863 -1.9689822 -1.9689623 -1.9681036 :EIG00016: -1.9680581 -1.7318139 -1.7151416 -0.7947145 -0.6966482 :EIG00021: -0.5456302 -0.5456302 -0.5190994 -0.5105665 -0.5105665 :EIG00026: -0.4260301 -0.2543172 -0.1731318 0.2467078 0.2830422 :EIG00031: 0.2856800 0.3035354 0.3035354 0.3386723 0.3386723 :EIG00036: 0.3439043 0.3945532 0.4135369 0.4135369 0.4140160 :EIG00041: 0.4140160 0.4920550 0.5300377 0.5306435 0.5574687 :EIG00046: 0.5574687 0.5724317 0.6798113 0.7547842 0.7547842 :EIG00051: 0.7580800 0.7830990 0.8341418 0.8354850 0.8365014 :EIG00056: 0.8476547 0.8476547 0.8566977 0.8566977 0.8584778 :EIG00061: 0.8619571 0.8664483 0.8664483 0.8737926 0.8823053 :EIG00066: 0.8823053 0.8997291 0.9360077 0.9628573 0.9929344 :EIG00071: 1.0102072 1.0599945 1.0797114 1.0869592 1.0869592 :EIG00076: 1.1075451 1.1075451 1.1827868 1.2506516 1.2506516 :EIG00081: 1.2673785 1.3575370 1.4378016 1.4616430 1.4616430 :EIG00086: 1.5270582 1.5308531 1.5705489 1.5767691 1.5767691 :EIG00091: 1.6784425 1.6784425 1.6930954 1.7609120 1.8689640 :EIG00096: 1.9086411 1.9086411 1.9480374 1.9673793 1.9673793 :EIG00101: 1.9685316 1.9909360 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370300 0.421604 2.00000000 :BAN00039: 39 0.378847 0.441366 2.00000000 :BAN00040: 40 0.401043 0.443189 2.00000000 :BAN00041: 41 0.413555 0.460341 2.00000000 :BAN00042: 42 0.442433 0.496495 2.00000000 :BAN00043: 43 0.452417 0.530040 2.00000000 :BAN00044: 44 0.460548 0.547956 1.98169500 :BAN00045: 45 0.496429 0.558962 1.93237102 :BAN00046: 46 0.498402 0.558962 1.90555829 :BAN00047: 47 0.516166 0.658508 0.09590990 :BAN00048: 48 0.519738 0.681887 0.08446579 :BAN00049: 49 0.595476 0.754784 0.00000000 :BAN00050: 50 0.595933 0.754784 0.00000000 :BAN00051: 51 0.744236 0.835000 0.00000000 :BAN00052: 52 0.783099 0.836210 0.00000000 :BAN00053: 53 0.821885 0.841607 0.00000000 Energy to separate low and high energystates: 0.16838 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2008 0.0260 2.1173 4.3041 0.0000 1.3103 1.2911 1.1575 2.4418 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3960 6.1289 0.4815 0.0199 0.4221 :VZZ001: EFG INSIDE SPHERE 1 = 0.934903 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1940 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3903 1.5866 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.925111 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421321 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207840 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498939 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.358231 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999981 :SUM : SUM OF EIGENVALUES = -81.844950515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241818498 Ry :2S 001: 2S -59.165261733 Ry :2PP001: 2P* -50.867568472 Ry :2P 001: 2P -49.950137410 Ry :3S 001: 3S -5.833914653 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.271 0.000 0.000 -585.271 :1S 002: 1S -860.074125767 Ry :2S 002: 2S -108.206343901 Ry :2PP002: 2P* -96.562924330 Ry :2P 002: 2P -93.875636612 Ry :3S 002: 3S -12.963159745 Ry :3PP002: 3P* -9.052116337 Ry :3P 002: 3P -8.683064492 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758556 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.209 0.000 0.000 -763.209 :1S 004: 1S -2844.676097580 Ry :2S 004: 2S -451.660263782 Ry :2PP004: 2P* -425.874572518 Ry :2P 004: 2P -395.509219467 Ry :3S 004: 3S -95.665056895 Ry :3PP004: 3P* -84.799100421 Ry :3P 004: 3P -78.880611533 Ry :3DD004: 3D* -59.858782606 Ry :3D 004: 3D -58.592622802 Ry :4S 004: 4S -18.370912673 Ry :4PP004: 4P* -14.374102561 Ry :4P 004: 4P -13.116338988 Ry :4DD004: 4D* -6.567919088 Ry :4D 004: 4D -6.349803673 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841440 0.000000 14883.133308 14888.974748 :RTO002: 2 39.260171 0.000000 34991.573815 35030.833986 :RTO003: 3 15.200773 0.000000 304.050008 319.250781 :RTO004: 4 321.195199 0.000000 350518.815409 350840.010609 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4149183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0475936 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8230424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213210 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233198 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213557 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004300 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000564 :DIS : CHARGE DISTANCE ( 0.0004300 for atom 1 spin 1) 0.0001918 :BIG check (qbig,qrms,qtot) 0.143D-03 0.178D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.421D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.262D+01 :INFO : Block 5 0.199D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.9965 Expected 0.0203 Next 0.6107 All 0.9930 :INFO : Bounds 0.101D+00 0.200D+00 0.164D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 0.997 PRED 0.020 NEXT 0.611 :INFO : DMIXM and Projections 0.101D+00 0.611D+00 :DIRP : |BROYD|= 0.571D-02 |PRATT|= 0.196D-03 ANGLE= 86.4 DEGREES :DIRB : |BROYD|= 0.810D-02 |PRATT|= 0.842D-03 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4249620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212338 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.440962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.356 0.000 0.000 155.356 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.430 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.356 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.430000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE967:967. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55289E+00 :EFG001: EFG = 0.83450 *10**21 V / m**2 V20 TOT/SRF= 0.72269 -0.03425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41725 0.00000 0.00000 -0.41725 0.00000 0.00000 0.00000 -0.41725 0.00000 0.00000 -0.41725 0.00000 0.00000 0.00000 0.83450 0.00000 0.00000 0.83450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.92866 *10**21 V / m**2 V20 TOT/SRF= -1.67027 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96433 0.00000 0.00000 0.96433 0.00000 0.00000 0.00000 0.96433 0.00000 0.00000 0.96433 0.00000 0.00000 0.00000 -1.92866 0.00000 0.00000 -1.92866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63880E+00 :EFG003: EFG = 1.08003 *10**21 V / m**2 V20 TOT/SRF= 0.93533 -0.09359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54002 0.00000 0.00000 -0.54002 0.00000 0.00000 0.00000 -0.54002 0.00000 0.00000 -0.54002 0.00000 0.00000 0.00000 1.08003 0.00000 0.00000 1.08003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89579E-01 :EFG004: EFG = 3.37661 *10**21 V / m**2 V20 TOT/SRF= 2.92423 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68831 0.00000 0.00000 -1.68831 0.00000 0.00000 0.00000 -1.68831 0.00000 0.00000 -1.68831 0.00000 0.00000 0.00000 3.37661 0.00000 0.00000 3.37661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.201 0.000 0.000 738.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.016 0.000 0.000 885.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3979430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587168E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652546E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6652546E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215794E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215794E-02 :DEN : DENSITY INTEGRALS = -19163.388414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63664 0.19771 -0.83435 v5,v5c,v5x -1.04907 -0.28842 -0.76065 :VZERY:v0,v0c,v0x -0.75297 0.00000 -0.75297 v5,v5c,v5x -0.75297 0.00000 -0.75297 :VZERX:v0,v0c,v0x 0.33453 0.96935 -0.63482 v5,v5c,v5x 0.33453 0.96935 -0.63482 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3451104 -3.3451104 -3.3410062 -3.3410062 -3.3352020 :EIG00006: -3.3343300 -1.9699792 -1.9697371 -1.9691616 -1.9691616 :EIG00011: -1.9691047 -1.9691047 -1.9689920 -1.9689721 -1.9681248 :EIG00016: -1.9680794 -1.7317669 -1.7150960 -0.7946481 -0.6965812 :EIG00021: -0.5455738 -0.5455738 -0.5190407 -0.5105124 -0.5105124 :EIG00026: -0.4259722 -0.2542707 -0.1730955 0.2467712 0.2830724 :EIG00031: 0.2857487 0.3036057 0.3036057 0.3386868 0.3386868 :EIG00036: 0.3439490 0.3945589 0.4135960 0.4135960 0.4140383 :EIG00041: 0.4140383 0.4920255 0.5300402 0.5306263 0.5574669 :EIG00046: 0.5574669 0.5724180 0.6798578 0.7547927 0.7547927 :EIG00051: 0.7581254 0.7831455 0.8341802 0.8355282 0.8365636 :EIG00056: 0.8476857 0.8476857 0.8567302 0.8567302 0.8585076 :EIG00061: 0.8619927 0.8664780 0.8664780 0.8738240 0.8823337 :EIG00066: 0.8823337 0.8997934 0.9360380 0.9629192 0.9929737 :EIG00071: 1.0102718 1.0600437 1.0797657 1.0870194 1.0870194 :EIG00076: 1.1076088 1.1076088 1.1828521 1.2507039 1.2507039 :EIG00081: 1.2674292 1.3576125 1.4378519 1.4617066 1.4617066 :EIG00086: 1.5270997 1.5309155 1.5706028 1.5768320 1.5768320 :EIG00091: 1.6785065 1.6785065 1.6931615 1.7609735 1.8690276 :EIG00096: 1.9087074 1.9087074 1.9481085 1.9674411 1.9674411 :EIG00101: 1.9686065 1.9910043 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370333 0.421654 2.00000000 :BAN00039: 39 0.378864 0.441357 2.00000000 :BAN00040: 40 0.401107 0.443192 2.00000000 :BAN00041: 41 0.413615 0.460336 2.00000000 :BAN00042: 42 0.442437 0.496463 2.00000000 :BAN00043: 43 0.452444 0.530043 2.00000000 :BAN00044: 44 0.460586 0.547946 1.98173024 :BAN00045: 45 0.496425 0.558963 1.93241669 :BAN00046: 46 0.498388 0.558963 1.90563157 :BAN00047: 47 0.516188 0.658524 0.09585200 :BAN00048: 48 0.519732 0.681929 0.08436949 :BAN00049: 49 0.595459 0.754793 0.00000000 :BAN00050: 50 0.595916 0.754793 0.00000000 :BAN00051: 51 0.744245 0.835038 0.00000000 :BAN00052: 52 0.783146 0.836248 0.00000000 :BAN00053: 53 0.821922 0.841642 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04197 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63121 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.049022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2014 0.0260 2.1173 4.3041 0.0000 1.3105 1.2910 1.1575 2.4423 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3022 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3594 0.3960 6.1296 0.4815 0.0199 0.4222 :VZZ001: EFG INSIDE SPHERE 1 = 0.918446 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.823753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599210.0180 0.0103 0.5390 1.0602 0.0000 2.0031 2.0057 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9690 0.0003 -1.6852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3904 1.5865 0.3954 0.0571 0.4684 0.0100 0.4788 :VZZ002: EFG INSIDE SPHERE 2 = -1.924271 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421316 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1706 -0.5868 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3256 0.3053 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.207839 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498902 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7074 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5946 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3354 0.2736 0.3278 0.3641 0.3253 0.1567 0.3530 :VZZ004: EFG INSIDE SPHERE 4 = 3.357522 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.843393618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.764506955 = 26.2143619379 sum_i Sigma_oo(i)*n(i)/2= 82.1348322036 *n/2= 82.0971038892 :EORB -0.636880058212 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241898450 Ry :2S 001: 2S -59.165335280 Ry :2PP001: 2P* -50.867643329 Ry :2P 001: 2P -49.950212152 Ry :3S 001: 3S -5.833956574 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 583.688 0.000 0.000 -583.688 :1S 002: 1S -860.074152761 Ry :2S 002: 2S -108.206362515 Ry :2PP002: 2P* -96.562943866 Ry :2P 002: 2P -93.875656032 Ry :3S 002: 3S -12.963178800 Ry :3PP002: 3P* -9.052134996 Ry :3P 002: 3P -8.683083049 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545710440 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.615 0.000 0.000 -763.615 :1S 004: 1S -2844.675962478 Ry :2S 004: 2S -451.660157653 Ry :2PP004: 2P* -425.874460223 Ry :2P 004: 2P -395.509109373 Ry :3S 004: 3S -95.665003903 Ry :3PP004: 3P* -84.799044844 Ry :3P 004: 3P -78.880558490 Ry :3DD004: 3D* -59.858722507 Ry :3D 004: 3D -58.592563617 Ry :4S 004: 4S -18.370897926 Ry :4PP004: 4P* -14.374087590 Ry :4P 004: 4P -13.116324415 Ry :4DD004: 4D* -6.567903416 Ry :4D 004: 4D -6.349787999 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841465 0.000000 14883.133742 14888.975208 :RTO002: 2 39.261393 0.000000 34991.575017 35030.836410 :RTO003: 3 15.200901 0.000000 304.049984 319.250884 :RTO004: 4 321.197891 0.000000 350518.799193 350839.997084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0481772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8229926 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4249620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0468925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212338 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4962903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000643 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001180 :DIS : CHARGE DISTANCE ( 0.0008865 for atom 1 spin 1) 0.0002982 :BIG check (qbig,qrms,qtot) 0.295D-03 0.320D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11503 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.258D+01 :INFO : Block 5 0.190D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 2.4083 Expected 0.6107 Next 0.6839 All 1.1965 :INFO : Bounds 0.846D-01 0.200D+00 0.146D+00 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 3.782 RED 2.408 PRED 0.611 NEXT 0.684 :INFO : DMIXM and Projections 0.846D-01 0.684D+00 :DIRP : |BROYD|= 0.287D-02 |PRATT|= 0.476D-03 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.387D-02 |PRATT|= 0.838D-03 ANGLE= 61.0 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4242218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470754 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212812 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.441189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.513 0.000 0.000 154.513 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.401 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.513 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.401000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE968:968. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55292E+00 :EFG001: EFG = 0.83497 *10**21 V / m**2 V20 TOT/SRF= 0.72310 -0.03428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41748 0.00000 0.00000 -0.41748 0.00000 0.00000 0.00000 -0.41748 0.00000 0.00000 -0.41748 0.00000 0.00000 0.00000 0.83497 0.00000 0.00000 0.83497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34396E+00 :EFG002: EFG = -1.94681 *10**21 V / m**2 V20 TOT/SRF= -1.68598 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97340 0.00000 0.00000 0.97340 0.00000 0.00000 0.00000 0.97340 0.00000 0.00000 0.97340 0.00000 0.00000 0.00000 -1.94681 0.00000 0.00000 -1.94681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07935 *10**21 V / m**2 V20 TOT/SRF= 0.93474 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 -0.53967 0.00000 0.00000 -0.53967 0.00000 0.00000 0.00000 1.07935 0.00000 0.00000 1.07935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89486E-01 :EFG004: EFG = 3.37737 *10**21 V / m**2 V20 TOT/SRF= 2.92489 0.01169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68868 0.00000 0.00000 -1.68868 0.00000 0.00000 0.00000 -1.68868 0.00000 0.00000 -1.68868 0.00000 0.00000 0.00000 3.37737 0.00000 0.00000 3.37737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 738.801 0.000 0.000 738.801 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 885.104 0.000 0.000 885.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3584518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653062E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653062E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215897E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215897E-02 :DEN : DENSITY INTEGRALS = -19163.379922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19766 -0.28832 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63666 0.19766 -0.83432 v5,v5c,v5x -1.04894 -0.28832 -0.76062 :VZERY:v0,v0c,v0x -0.75295 0.00000 -0.75295 v5,v5c,v5x -0.75295 0.00000 -0.75295 :VZERX:v0,v0c,v0x 0.33445 0.96926 -0.63481 v5,v5c,v5x 0.33445 0.96926 -0.63481 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3450077 -3.3450077 -3.3409031 -3.3409031 -3.3350842 :EIG00006: -3.3342121 -1.9699595 -1.9697174 -1.9691369 -1.9691369 :EIG00011: -1.9690800 -1.9690800 -1.9689727 -1.9689528 -1.9680984 :EIG00016: -1.9680530 -1.7318548 -1.7151831 -0.7947410 -0.6966780 :EIG00021: -0.5456621 -0.5456621 -0.5191229 -0.5105995 -0.5105995 :EIG00026: -0.4260511 -0.2542669 -0.1730891 0.2467151 0.2830920 :EIG00031: 0.2856570 0.3035149 0.3035149 0.3387246 0.3387246 :EIG00036: 0.3439551 0.3946394 0.4135197 0.4135197 0.4140733 :EIG00041: 0.4140733 0.4921093 0.5301278 0.5306881 0.5575323 :EIG00046: 0.5575323 0.5725145 0.6798338 0.7548222 0.7548222 :EIG00051: 0.7580835 0.7830773 0.8340798 0.8355496 0.8365296 :EIG00056: 0.8475901 0.8475901 0.8566399 0.8566399 0.8584159 :EIG00061: 0.8619168 0.8663853 0.8663853 0.8737340 0.8822374 :EIG00066: 0.8822374 0.8997132 0.9359683 0.9628456 0.9929155 :EIG00071: 1.0101867 1.0600254 1.0797168 1.0869824 1.0869824 :EIG00076: 1.1075496 1.1075496 1.1828017 1.2506656 1.2506656 :EIG00081: 1.2673839 1.3575767 1.4378390 1.4616678 1.4616678 :EIG00086: 1.5271123 1.5308625 1.5705968 1.5768149 1.5768149 :EIG00091: 1.6784506 1.6784506 1.6931612 1.7609427 1.8689975 :EIG00096: 1.9086788 1.9086788 1.9480545 1.9674065 1.9674065 :EIG00101: 1.9685539 1.9909481 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370344 0.421669 2.00000000 :BAN00039: 39 0.378913 0.441427 2.00000000 :BAN00040: 40 0.401025 0.443259 2.00000000 :BAN00041: 41 0.413537 0.460418 2.00000000 :BAN00042: 42 0.442504 0.496549 2.00000000 :BAN00043: 43 0.452451 0.530130 2.00000000 :BAN00044: 44 0.460582 0.547994 1.98172864 :BAN00045: 45 0.496512 0.559025 1.93234083 :BAN00046: 46 0.498469 0.559025 1.90559913 :BAN00047: 47 0.516240 0.658552 0.09588606 :BAN00048: 48 0.519806 0.681915 0.08444534 :BAN00049: 49 0.595547 0.754822 0.00000000 :BAN00050: 50 0.596003 0.754822 0.00000000 :BAN00051: 51 0.744269 0.834949 0.00000000 :BAN00052: 52 0.783077 0.836150 0.00000000 :BAN00053: 53 0.821847 0.841548 0.00000000 Energy to separate low and high energystates: 0.16843 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2010 0.0260 2.1174 4.3040 0.0000 1.3108 1.2890 1.1596 2.4417 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3021 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.910792 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3955 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.902186 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208472 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499020 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3839 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.372703 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840831122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241770802 Ry :2S 001: 2S -59.165206562 Ry :2PP001: 2P* -50.867514463 Ry :2P 001: 2P -49.950083297 Ry :3S 001: 3S -5.833846151 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.126 0.000 0.000 -584.126 :1S 002: 1S -860.074123968 Ry :2S 002: 2S -108.206337785 Ry :2PP002: 2P* -96.562918624 Ry :2P 002: 2P -93.875630851 Ry :3S 002: 3S -12.963154681 Ry :3PP002: 3P* -9.052111013 Ry :3P 002: 3P -8.683059098 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545806227 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.600 0.000 0.000 -763.600 :1S 004: 1S -2844.676138805 Ry :2S 004: 2S -451.660320843 Ry :2PP004: 2P* -425.874626250 Ry :2P 004: 2P -395.509274385 Ry :3S 004: 3S -95.665140521 Ry :3PP004: 3P* -84.799182797 Ry :3P 004: 3P -78.880695020 Ry :3DD004: 3D* -59.858862816 Ry :3D 004: 3D -58.592703437 Ry :4S 004: 4S -18.371003566 Ry :4PP004: 4P* -14.374192393 Ry :4P 004: 4P -13.116427851 Ry :4DD004: 4D* -6.568004768 Ry :4D 004: 4D -6.349888944 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841253 0.000000 14883.133223 14888.974476 :RTO002: 2 39.263540 0.000000 34991.573773 35030.837313 :RTO003: 3 15.200898 0.000000 304.050003 319.250902 :RTO004: 4 321.198662 0.000000 350518.811399 350840.010060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4137702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0477815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213895 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4242218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0470754 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8231848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4212812 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4963477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008982 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001239 :DIS : CHARGE DISTANCE ( 0.0008982 for atom 1 spin 1) 0.0002983 :BIG check (qbig,qrms,qtot) 0.299D-03 0.323D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.11160 DISTAN 0.580D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.335D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.529D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.250D+01 :INFO : Block 5 0.187D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.9475 Expected 0.6839 Next 0.3969 All 1.0742 :INFO : Bounds 0.787D-01 0.200D+00 0.252D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 3.764 RED 0.947 PRED 0.684 NEXT 0.397 :INFO : DMIXM and Projections 0.787D-01 0.397D+00 :DIRP : |BROYD|= 0.244D-02 |PRATT|= 0.187D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.372D-02 |PRATT|= 0.836D-03 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213379 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451572 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 154.675 0.000 0.000 154.675 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.504 0.000 0.000 121.504 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 154.675 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.504 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 154.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.504000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE969:969. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55288E+00 :EFG001: EFG = 0.83474 *10**21 V / m**2 V20 TOT/SRF= 0.72290 -0.03436 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41737 0.00000 0.00000 -0.41737 0.00000 0.00000 0.00000 -0.41737 0.00000 0.00000 -0.41737 0.00000 0.00000 0.00000 0.83474 0.00000 0.00000 0.83474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.96068 *10**21 V / m**2 V20 TOT/SRF= -1.69800 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.98034 0.00000 0.00000 0.98034 0.00000 0.00000 0.00000 0.98034 0.00000 0.00000 0.98034 0.00000 0.00000 0.00000 -1.96068 0.00000 0.00000 -1.96068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07879 *10**21 V / m**2 V20 TOT/SRF= 0.93426 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 -0.53939 0.00000 0.00000 -0.53939 0.00000 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89444E-01 :EFG004: EFG = 3.37882 *10**21 V / m**2 V20 TOT/SRF= 2.92615 0.01171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.68941 0.00000 0.00000 -1.68941 0.00000 0.00000 0.00000 -1.68941 0.00000 0.00000 -1.68941 0.00000 0.00000 0.00000 3.37882 0.00000 0.00000 3.37882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.108 0.000 0.000 740.108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.663 0.000 0.000 884.663 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653591E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653591E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216050E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216050E-02 :DEN : DENSITY INTEGRALS = -19163.377666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19768 -0.28831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63662 0.19768 -0.83430 v5,v5c,v5x -1.04889 -0.28831 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449879 -3.3449879 -3.3408832 -3.3408832 -3.3350479 :EIG00006: -3.3341758 -1.9699582 -1.9697161 -1.9691318 -1.9691318 :EIG00011: -1.9690750 -1.9690750 -1.9689716 -1.9689517 -1.9680919 :EIG00016: -1.9680465 -1.7318772 -1.7152052 -0.7947688 -0.6967043 :EIG00021: -0.5456876 -0.5456876 -0.5191509 -0.5106242 -0.5106242 :EIG00026: -0.4260776 -0.2542940 -0.1731097 0.2466882 0.2830759 :EIG00031: 0.2856295 0.3034856 0.3034856 0.3387174 0.3387174 :EIG00036: 0.3439350 0.3946395 0.4134961 0.4134961 0.4140606 :EIG00041: 0.4140606 0.4921250 0.5301326 0.5306985 0.5575338 :EIG00046: 0.5575338 0.5725283 0.6798123 0.7548197 0.7548197 :EIG00051: 0.7580623 0.7830540 0.8340600 0.8355297 0.8364977 :EIG00056: 0.8475728 0.8475728 0.8566213 0.8566213 0.8583987 :EIG00061: 0.8618963 0.8663676 0.8663676 0.8737166 0.8822211 :EIG00066: 0.8822211 0.8996848 0.9359510 0.9628176 0.9928950 :EIG00071: 1.0101584 1.0600007 1.0796925 1.0869528 1.0869528 :EIG00076: 1.1075190 1.1075190 1.1827727 1.2506407 1.2506407 :EIG00081: 1.2673602 1.3575395 1.4378146 1.4616370 1.4616370 :EIG00086: 1.5270909 1.5308342 1.5705673 1.5767833 1.5767833 :EIG00091: 1.6784222 1.6784222 1.6931241 1.7609136 1.8689658 :EIG00096: 1.9086450 1.9086450 1.9480219 1.9673781 1.9673781 :EIG00101: 1.9685181 1.9909169 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370329 0.421645 2.00000000 :BAN00039: 39 0.378903 0.441433 2.00000000 :BAN00040: 40 0.400999 0.443258 2.00000000 :BAN00041: 41 0.413514 0.460424 2.00000000 :BAN00042: 42 0.442502 0.496566 2.00000000 :BAN00043: 43 0.452440 0.530135 2.00000000 :BAN00044: 44 0.460565 0.548001 1.98171431 :BAN00045: 45 0.496518 0.559025 1.93232443 :BAN00046: 46 0.498478 0.559025 1.90557270 :BAN00047: 47 0.516232 0.658547 0.09591436 :BAN00048: 48 0.519812 0.681895 0.08449254 :BAN00049: 49 0.595559 0.754820 0.00000000 :BAN00050: 50 0.596016 0.754820 0.00000000 :BAN00051: 51 0.744266 0.834929 0.00000000 :BAN00052: 52 0.783054 0.836130 0.00000000 :BAN00053: 53 0.821828 0.841529 0.00000000 Energy to separate low and high energystates: 0.16841 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04203 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2007 0.0260 2.1174 4.3040 0.0000 1.3107 1.2890 1.1595 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1288 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916817 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3955 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.902701 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421386 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5870 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3518 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208462 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499046 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3657 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373224 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.841475394 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241712649 Ry :2S 001: 2S -59.165151353 Ry :2PP001: 2P* -50.867458426 Ry :2P 001: 2P -49.950027337 Ry :3S 001: 3S -5.833818218 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.937 0.000 0.000 -584.937 :1S 002: 1S -860.074114081 Ry :2S 002: 2S -108.206332343 Ry :2PP002: 2P* -96.562912674 Ry :2P 002: 2P -93.875624965 Ry :3S 002: 3S -12.963149279 Ry :3PP002: 3P* -9.052105786 Ry :3P 002: 3P -8.683053915 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545824394 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.183 0.000 0.000 -763.183 :1S 004: 1S -2844.676207398 Ry :2S 004: 2S -451.660376759 Ry :2PP004: 2P* -425.874684868 Ry :2P 004: 2P -395.509332038 Ry :3S 004: 3S -95.665172699 Ry :3PP004: 3P* -84.799216136 Ry :3P 004: 3P -78.880727200 Ry :3DD004: 3D* -59.858898196 Ry :3D 004: 3D -58.592738404 Ry :4S 004: 4S -18.371016600 Ry :4PP004: 4P* -14.374205374 Ry :4P 004: 4P -13.116440467 Ry :4DD004: 4D* -6.568017467 Ry :4D 004: 4D -6.349901580 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841289 0.000000 14883.132707 14888.973996 :RTO002: 2 39.263020 0.000000 34991.573031 35030.836051 :RTO003: 3 15.200837 0.000000 304.050016 319.250853 :RTO004: 4 321.197716 0.000000 350518.819769 350840.017485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4142808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0474671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213379 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000437 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000795 :DIS : CHARGE DISTANCE ( 0.0005795 for atom 1 spin 1) 0.0001885 :BIG check (qbig,qrms,qtot) 0.193D-03 0.208D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10864 DISTAN 0.283D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.199D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.241D+01 :INFO : Block 5 0.179D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.5425 Expected 0.3969 Next 0.4061 All 0.5877 :INFO : Bounds 0.134D+00 0.200D+00 0.246D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 3.782 RED 0.543 PRED 0.397 NEXT 0.406 :INFO : DMIXM and Projections 0.134D+00 0.406D+00 :DIRP : |BROYD|= 0.423D-03 |PRATT|= 0.156D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.837D-03 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4234834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213348 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.171 0.000 0.000 155.171 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.480 0.000 0.000 121.480 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.171 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.480000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE970:970. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84187 *10**21 V / m**2 V20 TOT/SRF= 0.72908 -0.03442 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42093 0.00000 0.00000 -0.42093 0.00000 0.00000 0.00000 -0.42093 0.00000 0.00000 -0.42093 0.00000 0.00000 0.00000 0.84187 0.00000 0.00000 0.84187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.95495 *10**21 V / m**2 V20 TOT/SRF= -1.69304 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97747 0.00000 0.00000 0.97747 0.00000 0.00000 0.00000 0.97747 0.00000 0.00000 0.97747 0.00000 0.00000 0.00000 -1.95495 0.00000 0.00000 -1.95495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07876 *10**21 V / m**2 V20 TOT/SRF= 0.93423 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53938 0.00000 0.00000 -0.53938 0.00000 0.00000 0.00000 -0.53938 0.00000 0.00000 -0.53938 0.00000 0.00000 0.00000 1.07876 0.00000 0.00000 1.07876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89470E-01 :EFG004: EFG = 3.38146 *10**21 V / m**2 V20 TOT/SRF= 2.92843 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69073 0.00000 0.00000 -1.69073 0.00000 0.00000 0.00000 -1.69073 0.00000 0.00000 -1.69073 0.00000 0.00000 0.00000 3.38146 0.00000 0.00000 3.38146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.559 0.000 0.000 740.559 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.779 0.000 0.000 883.779 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582373E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653445E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653445E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215948E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4215948E-02 :DEN : DENSITY INTEGRALS = -19163.383400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19771 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449377 -3.3449377 -3.3408326 -3.3408326 -3.3350313 :EIG00006: -3.3341591 -1.9699703 -1.9697282 -1.9691457 -1.9691457 :EIG00011: -1.9690888 -1.9690888 -1.9689839 -1.9689640 -1.9681062 :EIG00016: -1.9680608 -1.7318543 -1.7151829 -0.7947376 -0.6966670 :EIG00021: -0.5456616 -0.5456616 -0.5191323 -0.5105993 -0.5105993 :EIG00026: -0.4260568 -0.2543152 -0.1731248 0.2467110 0.2830669 :EIG00031: 0.2856645 0.3035172 0.3035172 0.3387189 0.3387189 :EIG00036: 0.3439455 0.3946599 0.4135288 0.4135288 0.4140524 :EIG00041: 0.4140524 0.4921330 0.5301694 0.5307090 0.5575392 :EIG00046: 0.5575392 0.5725706 0.6798183 0.7548295 0.7548295 :EIG00051: 0.7580767 0.7830683 0.8340863 0.8355391 0.8364939 :EIG00056: 0.8475963 0.8475963 0.8566402 0.8566402 0.8584192 :EIG00061: 0.8619084 0.8663871 0.8663871 0.8737381 0.8822451 :EIG00066: 0.8822451 0.8997092 0.9359666 0.9628389 0.9929058 :EIG00071: 1.0101851 1.0600015 1.0797055 1.0869554 1.0869554 :EIG00076: 1.1075292 1.1075292 1.1827873 1.2506484 1.2506484 :EIG00081: 1.2673712 1.3575399 1.4378130 1.4616411 1.4616411 :EIG00086: 1.5270865 1.5308457 1.5705504 1.5767797 1.5767797 :EIG00091: 1.6784392 1.6784392 1.6930998 1.7609199 1.8689622 :EIG00096: 1.9086398 1.9086398 1.9480355 1.9673856 1.9673856 :EIG00101: 1.9685244 1.9909358 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370336 0.421635 2.00000000 :BAN00039: 39 0.378900 0.441443 2.00000000 :BAN00040: 40 0.401031 0.443260 2.00000000 :BAN00041: 41 0.413546 0.460444 2.00000000 :BAN00042: 42 0.442507 0.496575 2.00000000 :BAN00043: 43 0.452449 0.530172 2.00000000 :BAN00044: 44 0.460567 0.548012 1.98172056 :BAN00045: 45 0.496544 0.559030 1.93232815 :BAN00046: 46 0.498497 0.559030 1.90558711 :BAN00047: 47 0.516253 0.658559 0.09589538 :BAN00048: 48 0.519831 0.681903 0.08447964 :BAN00049: 49 0.595586 0.754829 0.00000000 :BAN00050: 50 0.596042 0.754829 0.00000000 :BAN00051: 51 0.744277 0.834952 0.00000000 :BAN00052: 52 0.783068 0.836156 0.00000000 :BAN00053: 53 0.821846 0.841553 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3040 0.0000 1.3108 1.2888 1.1594 2.4414 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.905969 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3955 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.903903 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1706 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3734 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208500 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499051 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373967 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.840309126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241617405 Ry :2S 001: 2S -59.165051656 Ry :2PP001: 2P* -50.867358261 Ry :2P 001: 2P -49.949927231 Ry :3S 001: 3S -5.833774254 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.069 0.000 0.000 -585.069 :1S 002: 1S -860.074123383 Ry :2S 002: 2S -108.206343733 Ry :2PP002: 2P* -96.562923765 Ry :2P 002: 2P -93.875636095 Ry :3S 002: 3S -12.963162399 Ry :3PP002: 3P* -9.052118903 Ry :3P 002: 3P -8.683067047 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545785785 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.453 0.000 0.000 -762.453 :1S 004: 1S -2844.676161416 Ry :2S 004: 2S -451.660336668 Ry :2PP004: 2P* -425.874643521 Ry :2P 004: 2P -395.509291135 Ry :3S 004: 3S -95.665142988 Ry :3PP004: 3P* -84.799185918 Ry :3P 004: 3P -78.880697476 Ry :3DD004: 3D* -59.858867115 Ry :3D 004: 3D -58.592707502 Ry :4S 004: 4S -18.370994600 Ry :4PP004: 4P* -14.374183404 Ry :4P 004: 4P -13.116418652 Ry :4DD004: 4D* -6.567995723 Ry :4D 004: 4D -6.349879873 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841529 0.000000 14883.131399 14888.972928 :RTO002: 2 39.263302 0.000000 34991.572620 35030.835922 :RTO003: 3 15.200822 0.000000 304.050013 319.250836 :RTO004: 4 321.197977 0.000000 350518.819400 350840.017377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4145804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213589 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4234834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0471999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213348 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000895 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000230 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0002094 for atom 1 spin 1) 0.0001025 :BIG check (qbig,qrms,qtot) 0.698D-04 0.867D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10881 DISTAN 0.199D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.808D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.538D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.230D+01 :INFO : Block 5 0.155D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.5743 Expected 0.4061 Next 0.6577 All 0.4200 :INFO : Bounds 0.268D+00 0.200D+00 0.152D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 0.574 PRED 0.406 NEXT 0.658 :INFO : DMIXM and Projections 0.152D+00 0.658D+00 :DIRP : |BROYD|= 0.236D-03 |PRATT|= 0.121D-03 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.399D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4233251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964680 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.490 0.000 0.000 155.490 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.326 0.000 0.000 121.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.490 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.490000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.326000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE971:971. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.84325 *10**21 V / m**2 V20 TOT/SRF= 0.73027 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42162 0.00000 0.00000 -0.42162 0.00000 0.00000 0.00000 -0.42162 0.00000 0.00000 -0.42162 0.00000 0.00000 0.00000 0.84325 0.00000 0.00000 0.84325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34391E+00 :EFG002: EFG = -1.95075 *10**21 V / m**2 V20 TOT/SRF= -1.68940 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97537 0.00000 0.00000 0.97537 0.00000 0.00000 0.00000 0.97537 0.00000 0.00000 0.97537 0.00000 0.00000 0.00000 -1.95075 0.00000 0.00000 -1.95075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07879 *10**21 V / m**2 V20 TOT/SRF= 0.93426 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53940 0.00000 0.00000 -0.53940 0.00000 0.00000 0.00000 -0.53940 0.00000 0.00000 -0.53940 0.00000 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89478E-01 :EFG004: EFG = 3.38200 *10**21 V / m**2 V20 TOT/SRF= 2.92890 0.01173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69100 0.00000 0.00000 -1.69100 0.00000 0.00000 0.00000 -1.69100 0.00000 0.00000 -1.69100 0.00000 0.00000 0.00000 3.38200 0.00000 0.00000 3.38200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.423 0.000 0.000 740.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.199 0.000 0.000 884.199 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3582943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653482E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653482E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216010E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216010E-02 :DEN : DENSITY INTEGRALS = -19163.389614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96918 -0.63479 v5,v5c,v5x 0.33439 0.96918 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449327 -3.3449327 -3.3408275 -3.3408275 -3.3350346 :EIG00006: -3.3341624 -1.9699609 -1.9697187 -1.9691376 -1.9691376 :EIG00011: -1.9690807 -1.9690807 -1.9689746 -1.9689547 -1.9680986 :EIG00016: -1.9680532 -1.7318301 -1.7151583 -0.7947240 -0.6966553 :EIG00021: -0.5456419 -0.5456419 -0.5191140 -0.5105788 -0.5105788 :EIG00026: -0.4260412 -0.2543136 -0.1731242 0.2467176 0.2830643 :EIG00031: 0.2856751 0.3035288 0.3035288 0.3387194 0.3387194 :EIG00036: 0.3439486 0.3946634 0.4135397 0.4135397 0.4140526 :EIG00041: 0.4140526 0.4921306 0.5301742 0.5307066 0.5575387 :EIG00046: 0.5575387 0.5725756 0.6798212 0.7548309 0.7548309 :EIG00051: 0.7580886 0.7830887 0.8341208 0.8355427 0.8364995 :EIG00056: 0.8476330 0.8476330 0.8566750 0.8566750 0.8584551 :EIG00061: 0.8619376 0.8664245 0.8664245 0.8737724 0.8822836 :EIG00066: 0.8822836 0.8997228 0.9359960 0.9628525 0.9929256 :EIG00071: 1.0102002 1.0600068 1.0797111 1.0869616 1.0869616 :EIG00076: 1.1075402 1.1075402 1.1827909 1.2506552 1.2506552 :EIG00081: 1.2673794 1.3575442 1.4378121 1.4616464 1.4616464 :EIG00086: 1.5270882 1.5308499 1.5705505 1.5767817 1.5767817 :EIG00091: 1.6784457 1.6784457 1.6930993 1.7609244 1.8689635 :EIG00096: 1.9086432 1.9086432 1.9480424 1.9673875 1.9673875 :EIG00101: 1.9685303 1.9909470 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370337 0.421634 2.00000000 :BAN00039: 39 0.378900 0.441443 2.00000000 :BAN00040: 40 0.401042 0.443259 2.00000000 :BAN00041: 41 0.413557 0.460446 2.00000000 :BAN00042: 42 0.442507 0.496572 2.00000000 :BAN00043: 43 0.452450 0.530177 2.00000000 :BAN00044: 44 0.460568 0.548010 1.98172399 :BAN00045: 45 0.496547 0.559029 1.93232706 :BAN00046: 46 0.498498 0.559029 1.90559123 :BAN00047: 47 0.516255 0.658560 0.09588711 :BAN00048: 48 0.519832 0.681906 0.08447061 :BAN00049: 49 0.595588 0.754831 0.00000000 :BAN00050: 50 0.596044 0.754831 0.00000000 :BAN00051: 51 0.744279 0.834984 0.00000000 :BAN00052: 52 0.783089 0.836190 0.00000000 :BAN00053: 53 0.821873 0.841587 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63130 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3040 0.0000 1.3108 1.2888 1.1594 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.903230 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5870 0.3955 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.904462 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = 1.208596 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499013 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0454 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3277 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373936 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.839594504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241628577 Ry :2S 001: 2S -59.165055734 Ry :2PP001: 2P* -50.867363282 Ry :2P 001: 2P -49.949932169 Ry :3S 001: 3S -5.833771690 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.014 0.000 0.000 -585.014 :1S 002: 1S -860.074113070 Ry :2S 002: 2S -108.206333835 Ry :2PP002: 2P* -96.562913849 Ry :2P 002: 2P -93.875626185 Ry :3S 002: 3S -12.963153211 Ry :3PP002: 3P* -9.052109806 Ry :3P 002: 3P -8.683058002 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545768103 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 762.841 0.000 0.000 -762.841 :1S 004: 1S -2844.676102180 Ry :2S 004: 2S -451.660275940 Ry :2PP004: 2P* -425.874583089 Ry :2P 004: 2P -395.509230600 Ry :3S 004: 3S -95.665081496 Ry :3PP004: 3P* -84.799124426 Ry :3P 004: 3P -78.880636081 Ry :3DD004: 3D* -59.858805607 Ry :3D 004: 3D -58.592646008 Ry :4S 004: 4S -18.370942543 Ry :4PP004: 4P* -14.374132125 Ry :4P 004: 4P -13.116368325 Ry :4DD004: 4D* -6.567947561 Ry :4D 004: 4D -6.349832045 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841560 0.000000 14883.131711 14888.973272 :RTO002: 2 39.263199 0.000000 34991.573042 35030.836242 :RTO003: 3 15.200803 0.000000 304.050007 319.250810 :RTO004: 4 321.196522 0.000000 350518.816525 350840.013047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8234002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213556 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4233251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213421 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964680 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000752 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0001665 for atom 1 spin 1) 0.0000711 :BIG check (qbig,qrms,qtot) 0.555D-04 0.656D-04 0.711D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.141D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.636D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.193D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.228D+01 :INFO : Block 5 0.150D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.7487 Expected 0.6577 Next 0.5367 All 0.7805 :INFO : Bounds 0.200D+00 0.200D+00 0.186D+00 0.186D+00 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 0.749 PRED 0.658 NEXT 0.537 :INFO : DMIXM and Projections 0.186D+00 0.537D+00 :DIRP : |BROYD|= 0.236D-03 |PRATT|= 0.104D-03 ANGLE= 36.9 DEGREES :DIRB : |BROYD|= 0.791D-03 |PRATT|= 0.381D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472352 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.409 0.000 0.000 155.409 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.358 0.000 0.000 121.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.409 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.358000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE972:972. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55280E+00 :EFG001: EFG = 0.84405 *10**21 V / m**2 V20 TOT/SRF= 0.73097 -0.03441 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42203 0.00000 0.00000 -0.42203 0.00000 0.00000 0.00000 -0.42203 0.00000 0.00000 -0.42203 0.00000 0.00000 0.00000 0.84405 0.00000 0.00000 0.84405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94600 *10**21 V / m**2 V20 TOT/SRF= -1.68528 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97300 0.00000 0.00000 0.97300 0.00000 0.00000 0.00000 0.97300 0.00000 0.00000 0.97300 0.00000 0.00000 0.00000 -1.94600 0.00000 0.00000 -1.94600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63869E+00 :EFG003: EFG = 1.07883 *10**21 V / m**2 V20 TOT/SRF= 0.93430 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 -0.53942 0.00000 0.00000 -0.53942 0.00000 0.00000 0.00000 1.07883 0.00000 0.00000 1.07883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38299 *10**21 V / m**2 V20 TOT/SRF= 2.92975 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69149 0.00000 0.00000 -1.69149 0.00000 0.00000 0.00000 -1.69149 0.00000 0.00000 -1.69149 0.00000 0.00000 0.00000 3.38299 0.00000 0.00000 3.38299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.388 0.000 0.000 740.388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.818 0.000 0.000 884.818 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3984229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653602E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216121E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216121E-02 :DEN : DENSITY INTEGRALS = -19163.394637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04892 -0.28834 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449265 -3.3449265 -3.3408213 -3.3408213 -3.3350350 :EIG00006: -3.3341628 -1.9699423 -1.9697001 -1.9691205 -1.9691205 :EIG00011: -1.9690637 -1.9690637 -1.9689561 -1.9689362 -1.9680822 :EIG00016: -1.9680367 -1.7318123 -1.7151399 -0.7947164 -0.6966496 :EIG00021: -0.5456284 -0.5456284 -0.5191016 -0.5105643 -0.5105643 :EIG00026: -0.4260312 -0.2543097 -0.1731200 0.2467204 0.2830630 :EIG00031: 0.2856800 0.3035346 0.3035346 0.3387216 0.3387216 :EIG00036: 0.3439505 0.3946680 0.4135454 0.4135454 0.4140553 :EIG00041: 0.4140553 0.4921307 0.5301796 0.5307063 0.5575398 :EIG00046: 0.5575398 0.5725818 0.6798232 0.7548344 0.7548344 :EIG00051: 0.7580975 0.7831047 0.8341472 0.8355457 0.8365034 :EIG00056: 0.8476622 0.8476622 0.8567027 0.8567027 0.8584840 :EIG00061: 0.8619607 0.8664543 0.8664543 0.8737993 0.8823144 :EIG00066: 0.8823144 0.8997314 0.9360195 0.9628611 0.9929413 :EIG00071: 1.0102095 1.0600105 1.0797142 1.0869653 1.0869653 :EIG00076: 1.1075473 1.1075473 1.1827910 1.2506602 1.2506602 :EIG00081: 1.2673850 1.3575459 1.4378113 1.4616494 1.4616494 :EIG00086: 1.5270907 1.5308509 1.5705516 1.5767818 1.5767818 :EIG00091: 1.6784492 1.6784492 1.6930981 1.7609273 1.8689625 :EIG00096: 1.9086448 1.9086448 1.9480464 1.9673877 1.9673877 :EIG00101: 1.9685330 1.9909537 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370339 0.421634 2.00000000 :BAN00039: 39 0.378903 0.441444 2.00000000 :BAN00040: 40 0.401047 0.443259 2.00000000 :BAN00041: 41 0.413563 0.460449 2.00000000 :BAN00042: 42 0.442508 0.496573 2.00000000 :BAN00043: 43 0.452452 0.530182 2.00000000 :BAN00044: 44 0.460570 0.548010 1.98172741 :BAN00045: 45 0.496551 0.559031 1.93232695 :BAN00046: 46 0.498501 0.559031 1.90559614 :BAN00047: 47 0.516258 0.658563 0.09588289 :BAN00048: 48 0.519834 0.681908 0.08446661 :BAN00049: 49 0.595592 0.754834 0.00000000 :BAN00050: 50 0.596048 0.754834 0.00000000 :BAN00051: 51 0.744284 0.835008 0.00000000 :BAN00052: 52 0.783105 0.836217 0.00000000 :BAN00053: 53 0.821895 0.841613 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04204 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3040 0.0000 1.3108 1.2888 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1285 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.901191 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824149 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3955 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.905072 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421355 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208659 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498984 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374011 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838815832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241649714 Ry :2S 001: 2S -59.165065205 Ry :2PP001: 2P* -50.867374350 Ry :2P 001: 2P -49.949943096 Ry :3S 001: 3S -5.833767494 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.032 0.000 0.000 -585.032 :1S 002: 1S -860.074094320 Ry :2S 002: 2S -108.206315798 Ry :2PP002: 2P* -96.562895806 Ry :2P 002: 2P -93.875608146 Ry :3S 002: 3S -12.963134789 Ry :3PP002: 3P* -9.052091503 Ry :3P 002: 3P -8.683039743 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756888 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.391 0.000 0.000 -763.391 :1S 004: 1S -2844.676068741 Ry :2S 004: 2S -451.660237654 Ry :2PP004: 2P* -425.874545815 Ry :2P 004: 2P -395.509192968 Ry :3S 004: 3S -95.665036215 Ry :3PP004: 3P* -84.799079455 Ry :3P 004: 3P -78.880590889 Ry :3DD004: 3D* -59.858761153 Ry :3D 004: 3D -58.592601456 Ry :4S 004: 4S -18.370900440 Ry :4PP004: 4P* -14.374090664 Ry :4P 004: 4P -13.116327574 Ry :4DD004: 4D* -6.567908603 Ry :4D 004: 4D -6.349793347 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841588 0.000000 14883.132236 14888.973824 :RTO002: 2 39.262915 0.000000 34991.573571 35030.836487 :RTO003: 3 15.200781 0.000000 304.050004 319.250785 :RTO004: 4 321.195170 0.000000 350518.814524 350840.009694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472352 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213545 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4965105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000286 :DIS : CHARGE DISTANCE ( 0.0001100 for atom 1 spin 1) 0.0000434 :BIG check (qbig,qrms,qtot) 0.367D-04 0.419D-04 0.434D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.889D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.424D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.140D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 0.6494 Expected 0.5367 Next 0.2754 All 0.6641 :INFO : Bounds 0.281D+00 0.200D+00 0.363D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.586 RED 0.649 PRED 0.537 NEXT 0.275 :INFO : DMIXM and Projections 0.200D+00 0.275D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.694D-04 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.649D-03 |PRATT|= 0.271D-03 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.356 0.000 0.000 155.356 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.427 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.356 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.427000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE973:973. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.84347 *10**21 V / m**2 V20 TOT/SRF= 0.73046 -0.03444 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42173 0.00000 0.00000 -0.42173 0.00000 0.00000 0.00000 -0.42173 0.00000 0.00000 -0.42173 0.00000 0.00000 0.00000 0.84347 0.00000 0.00000 0.84347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94155 *10**21 V / m**2 V20 TOT/SRF= -1.68143 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97077 0.00000 0.00000 0.97077 0.00000 0.00000 0.00000 0.97077 0.00000 0.00000 0.97077 0.00000 0.00000 0.00000 -1.94155 0.00000 0.00000 -1.94155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07892 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07892 0.00000 0.00000 1.07892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38452 *10**21 V / m**2 V20 TOT/SRF= 2.93108 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69226 0.00000 0.00000 -1.69226 0.00000 0.00000 0.00000 -1.69226 0.00000 0.00000 -1.69226 0.00000 0.00000 0.00000 3.38452 0.00000 0.00000 3.38452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.550 0.000 0.000 740.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.974 0.000 0.000 884.974 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583872E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653676E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216175E-02 :DEN : DENSITY INTEGRALS = -19163.392586 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449239 -3.3449239 -3.3408187 -3.3408187 -3.3350351 :EIG00006: -3.3341629 -1.9699308 -1.9696886 -1.9691104 -1.9691104 :EIG00011: -1.9690535 -1.9690535 -1.9689447 -1.9689248 -1.9680724 :EIG00016: -1.9680270 -1.7318181 -1.7151459 -0.7947174 -0.6966493 :EIG00021: -0.5456321 -0.5456321 -0.5191066 -0.5105682 -0.5105682 :EIG00026: -0.4260346 -0.2543074 -0.1731146 0.2467212 0.2830645 :EIG00031: 0.2856807 0.3035344 0.3035344 0.3387238 0.3387238 :EIG00036: 0.3439503 0.3946686 0.4135453 0.4135453 0.4140578 :EIG00041: 0.4140578 0.4921319 0.5301810 0.5307086 0.5575405 :EIG00046: 0.5575405 0.5725840 0.6798249 0.7548383 0.7548383 :EIG00051: 0.7580963 0.7831008 0.8341371 0.8355459 0.8365026 :EIG00056: 0.8476519 0.8476519 0.8566924 0.8566924 0.8584739 :EIG00061: 0.8619515 0.8664427 0.8664427 0.8737891 0.8823033 :EIG00066: 0.8823033 0.8997303 0.9360107 0.9628588 0.9929369 :EIG00071: 1.0102074 1.0600097 1.0797151 1.0869643 1.0869643 :EIG00076: 1.1075452 1.1075452 1.1827914 1.2506607 1.2506607 :EIG00081: 1.2673852 1.3575450 1.4378137 1.4616493 1.4616493 :EIG00086: 1.5270920 1.5308509 1.5705534 1.5767806 1.5767806 :EIG00091: 1.6784505 1.6784505 1.6930952 1.7609286 1.8689615 :EIG00096: 1.9086441 1.9086441 1.9480479 1.9673895 1.9673895 :EIG00101: 1.9685324 1.9909517 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421633 2.00000000 :BAN00039: 39 0.378905 0.441445 2.00000000 :BAN00040: 40 0.401047 0.443258 2.00000000 :BAN00041: 41 0.413563 0.460450 2.00000000 :BAN00042: 42 0.442507 0.496574 2.00000000 :BAN00043: 43 0.452455 0.530183 2.00000000 :BAN00044: 44 0.460571 0.548013 1.98172635 :BAN00045: 45 0.496551 0.559031 1.93233083 :BAN00046: 46 0.498502 0.559031 1.90559559 :BAN00047: 47 0.516260 0.658565 0.09588159 :BAN00048: 48 0.519836 0.681910 0.08446563 :BAN00049: 49 0.595593 0.754838 0.00000000 :BAN00050: 50 0.596049 0.754838 0.00000000 :BAN00051: 51 0.744287 0.834999 0.00000000 :BAN00052: 52 0.783101 0.836207 0.00000000 :BAN00053: 53 0.821888 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3108 1.2888 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.900318 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.905151 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421350 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208605 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498999 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374376 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838602718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241670456 Ry :2S 001: 2S -59.165073996 Ry :2PP001: 2P* -50.867384714 Ry :2P 001: 2P -49.949953321 Ry :3S 001: 3S -5.833765509 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.115 0.000 0.000 -585.115 :1S 002: 1S -860.074086833 Ry :2S 002: 2S -108.206308323 Ry :2PP002: 2P* -96.562888438 Ry :2P 002: 2P -93.875600766 Ry :3S 002: 3S -12.963124047 Ry :3PP002: 3P* -9.052080758 Ry :3P 002: 3P -8.683028943 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758928 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.517 0.000 0.000 -763.517 :1S 004: 1S -2844.676107381 Ry :2S 004: 2S -451.660272635 Ry :2PP004: 2P* -425.874581581 Ry :2P 004: 2P -395.509228457 Ry :3S 004: 3S -95.665064046 Ry :3PP004: 3P* -84.799107653 Ry :3P 004: 3P -78.880618687 Ry :3DD004: 3D* -59.858789978 Ry :3D 004: 3D -58.592630144 Ry :4S 004: 4S -18.370918574 Ry :4PP004: 4P* -14.374108438 Ry :4P 004: 4P -13.116344820 Ry :4DD004: 4D* -6.567924836 Ry :4D 004: 4D -6.349809405 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841631 0.000000 14883.132563 14888.974194 :RTO002: 2 39.262730 0.000000 34991.573835 35030.836565 :RTO003: 3 15.200782 0.000000 304.050007 319.250790 :RTO004: 4 321.195711 0.000000 350518.815307 350840.011018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213503 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213553 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0000673 for atom 1 spin 1) 0.0000230 :BIG check (qbig,qrms,qtot) 0.224D-04 0.244D-04 0.230D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10897 DISTAN 0.460D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.191D+01 :INFO : Block 2 0.545D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.231D+01 :INFO : Block 5 0.136D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 0.5736 Expected 0.2754 Next 0.3400 All 0.6184 :INFO : Bounds 0.323D+00 0.200D+00 0.294D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.573 RED 0.574 PRED 0.275 NEXT 0.340 :INFO : DMIXM and Projections 0.200D+00 0.340D+00 :DIRP : |BROYD|= 0.610D-04 |PRATT|= 0.358D-04 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.168D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472447 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213541 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964963 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.435 0.000 0.000 155.435 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.457 0.000 0.000 121.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.435 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.435000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.457000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE974:974. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.84318 *10**21 V / m**2 V20 TOT/SRF= 0.73022 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42159 0.00000 0.00000 -0.42159 0.00000 0.00000 0.00000 -0.42159 0.00000 0.00000 -0.42159 0.00000 0.00000 0.00000 0.84318 0.00000 0.00000 0.84318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94093 *10**21 V / m**2 V20 TOT/SRF= -1.68089 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97046 0.00000 0.00000 0.97046 0.00000 0.00000 0.00000 0.97046 0.00000 0.00000 0.97046 0.00000 0.00000 0.00000 -1.94093 0.00000 0.00000 -1.94093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07892 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07892 0.00000 0.00000 1.07892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89481E-01 :EFG004: EFG = 3.38513 *10**21 V / m**2 V20 TOT/SRF= 2.93161 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69257 0.00000 0.00000 -1.69257 0.00000 0.00000 0.00000 -1.69257 0.00000 0.00000 -1.69257 0.00000 0.00000 0.00000 3.38513 0.00000 0.00000 3.38513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.562 0.000 0.000 740.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.878 0.000 0.000 884.878 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653678E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216160E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216160E-02 :DEN : DENSITY INTEGRALS = -19163.392520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449183 -3.3449183 -3.3408131 -3.3408131 -3.3350297 :EIG00006: -3.3341575 -1.9699325 -1.9696904 -1.9691123 -1.9691123 :EIG00011: -1.9690554 -1.9690554 -1.9689465 -1.9689266 -1.9680743 :EIG00016: -1.9680289 -1.7318191 -1.7151469 -0.7947182 -0.6966500 :EIG00021: -0.5456327 -0.5456327 -0.5191075 -0.5105689 -0.5105689 :EIG00026: -0.4260354 -0.2543089 -0.1731155 0.2467211 0.2830646 :EIG00031: 0.2856803 0.3035338 0.3035338 0.3387252 0.3387252 :EIG00036: 0.3439509 0.3946715 0.4135450 0.4135450 0.4140584 :EIG00041: 0.4140584 0.4921356 0.5301850 0.5307117 0.5575429 :EIG00046: 0.5575429 0.5725887 0.6798247 0.7548400 0.7548400 :EIG00051: 0.7580966 0.7831000 0.8341356 0.8355469 0.8365017 :EIG00056: 0.8476502 0.8476502 0.8566906 0.8566906 0.8584722 :EIG00061: 0.8619498 0.8664408 0.8664408 0.8737875 0.8823016 :EIG00066: 0.8823016 0.8997301 0.9360095 0.9628584 0.9929361 :EIG00071: 1.0102072 1.0600096 1.0797147 1.0869636 1.0869636 :EIG00076: 1.1075444 1.1075444 1.1827914 1.2506603 1.2506603 :EIG00081: 1.2673850 1.3575443 1.4378134 1.4616487 1.4616487 :EIG00086: 1.5270921 1.5308507 1.5705524 1.5767802 1.5767802 :EIG00091: 1.6784503 1.6784503 1.6930938 1.7609287 1.8689609 :EIG00096: 1.9086434 1.9086434 1.9480481 1.9673893 1.9673893 :EIG00101: 1.9685318 1.9909515 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370341 0.421633 2.00000000 :BAN00039: 39 0.378906 0.441448 2.00000000 :BAN00040: 40 0.401047 0.443261 2.00000000 :BAN00041: 41 0.413563 0.460453 2.00000000 :BAN00042: 42 0.442510 0.496577 2.00000000 :BAN00043: 43 0.452456 0.530188 2.00000000 :BAN00044: 44 0.460571 0.548015 1.98172593 :BAN00045: 45 0.496555 0.559033 1.93232912 :BAN00046: 46 0.498506 0.559033 1.90559460 :BAN00047: 47 0.516262 0.658567 0.09588208 :BAN00048: 48 0.519839 0.681910 0.08446827 :BAN00049: 49 0.595597 0.754840 0.00000000 :BAN00050: 50 0.596053 0.754840 0.00000000 :BAN00051: 51 0.744289 0.834997 0.00000000 :BAN00052: 52 0.783100 0.836205 0.00000000 :BAN00053: 53 0.821887 0.841602 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3108 1.2888 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1285 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.900342 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.905304 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208584 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499003 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374468 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838554512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241663598 Ry :2S 001: 2S -59.165065523 Ry :2PP001: 2P* -50.867376383 Ry :2P 001: 2P -49.949944978 Ry :3S 001: 3S -5.833759605 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.108 0.000 0.000 -585.108 :1S 002: 1S -860.074088991 Ry :2S 002: 2S -108.206310644 Ry :2PP002: 2P* -96.562890743 Ry :2P 002: 2P -93.875603073 Ry :3S 002: 3S -12.963126001 Ry :3PP002: 3P* -9.052082696 Ry :3P 002: 3P -8.683030867 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545760973 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.429 0.000 0.000 -763.429 :1S 004: 1S -2844.676108392 Ry :2S 004: 2S -451.660274273 Ry :2PP004: 2P* -425.874583087 Ry :2P 004: 2P -395.509230009 Ry :3S 004: 3S -95.665066616 Ry :3PP004: 3P* -84.799110181 Ry :3P 004: 3P -78.880621249 Ry :3DD004: 3D* -59.858792436 Ry :3D 004: 3D -58.592632616 Ry :4S 004: 4S -18.370921149 Ry :4PP004: 4P* -14.374110968 Ry :4P 004: 4P -13.116347305 Ry :4DD004: 4D* -6.567927201 Ry :4D 004: 4D -6.349811753 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841637 0.000000 14883.132502 14888.974139 :RTO002: 2 39.262754 0.000000 34991.573796 35030.836550 :RTO003: 3 15.200788 0.000000 304.050009 319.250796 :RTO004: 4 321.195807 0.000000 350518.815542 350840.011349 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964923 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472447 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213541 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964963 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0000285 for atom 1 spin 1) 0.0000115 :BIG check (qbig,qrms,qtot) 0.948D-05 0.108D-04 0.115D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.338D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.138D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.217D+01 :INFO : Block 5 0.129D+01 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.6363 Expected 0.3400 Next 0.3390 All 0.5312 :INFO : Bounds 0.376D+00 0.200D+00 0.295D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.499 RED 0.636 PRED 0.340 NEXT 0.339 :INFO : DMIXM and Projections 0.200D+00 0.339D+00 :DIRP : |BROYD|= 0.544D-04 |PRATT|= 0.257D-04 ANGLE= 55.8 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.889D-04 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233705 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.454 0.000 0.000 155.454 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.449 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.454 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.449000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE975:975. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.84236 *10**21 V / m**2 V20 TOT/SRF= 0.72950 -0.03445 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42118 0.00000 0.00000 -0.42118 0.00000 0.00000 0.00000 -0.42118 0.00000 0.00000 -0.42118 0.00000 0.00000 0.00000 0.84236 0.00000 0.00000 0.84236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.94025 *10**21 V / m**2 V20 TOT/SRF= -1.68031 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97013 0.00000 0.00000 0.97013 0.00000 0.00000 0.00000 0.97013 0.00000 0.00000 0.97013 0.00000 0.00000 0.00000 -1.94025 0.00000 0.00000 -1.94025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07893 *10**21 V / m**2 V20 TOT/SRF= 0.93438 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07893 0.00000 0.00000 1.07893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38550 *10**21 V / m**2 V20 TOT/SRF= 2.93193 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69275 0.00000 0.00000 -1.69275 0.00000 0.00000 0.00000 -1.69275 0.00000 0.00000 -1.69275 0.00000 0.00000 0.00000 3.38550 0.00000 0.00000 3.38550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.510 0.000 0.000 740.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.817 0.000 0.000 884.817 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653670E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653670E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216149E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216149E-02 :DEN : DENSITY INTEGRALS = -19163.392426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63658 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449230 -3.3449230 -3.3408178 -3.3408178 -3.3350326 :EIG00006: -3.3341603 -1.9699344 -1.9696922 -1.9691142 -1.9691142 :EIG00011: -1.9690573 -1.9690573 -1.9689484 -1.9689285 -1.9680763 :EIG00016: -1.9680309 -1.7318180 -1.7151458 -0.7947168 -0.6966485 :EIG00021: -0.5456315 -0.5456315 -0.5191062 -0.5105678 -0.5105678 :EIG00026: -0.4260342 -0.2543090 -0.1731159 0.2467217 0.2830641 :EIG00031: 0.2856817 0.3035351 0.3035351 0.3387241 0.3387241 :EIG00036: 0.3439500 0.3946682 0.4135461 0.4135461 0.4140574 :EIG00041: 0.4140574 0.4921337 0.5301809 0.5307101 0.5575410 :EIG00046: 0.5575410 0.5725844 0.6798248 0.7548387 0.7548387 :EIG00051: 0.7580971 0.7831010 0.8341368 0.8355455 0.8365024 :EIG00056: 0.8476513 0.8476513 0.8566918 0.8566918 0.8584733 :EIG00061: 0.8619508 0.8664419 0.8664419 0.8737886 0.8823027 :EIG00066: 0.8823027 0.8997311 0.9360103 0.9628595 0.9929370 :EIG00071: 1.0102083 1.0600100 1.0797154 1.0869642 1.0869642 :EIG00076: 1.1075455 1.1075455 1.1827922 1.2506609 1.2506609 :EIG00081: 1.2673859 1.3575448 1.4378134 1.4616492 1.4616492 :EIG00086: 1.5270914 1.5308517 1.5705527 1.5767806 1.5767806 :EIG00091: 1.6784511 1.6784511 1.6930943 1.7609292 1.8689618 :EIG00096: 1.9086441 1.9086441 1.9480491 1.9673898 1.9673898 :EIG00101: 1.9685329 1.9909520 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421632 2.00000000 :BAN00039: 39 0.378905 0.441446 2.00000000 :BAN00040: 40 0.401048 0.443259 2.00000000 :BAN00041: 41 0.413564 0.460450 2.00000000 :BAN00042: 42 0.442508 0.496575 2.00000000 :BAN00043: 43 0.452455 0.530183 2.00000000 :BAN00044: 44 0.460571 0.548014 1.98172496 :BAN00045: 45 0.496552 0.559032 1.93233068 :BAN00046: 46 0.498503 0.559032 1.90559366 :BAN00047: 47 0.516260 0.658566 0.09588263 :BAN00048: 48 0.519836 0.681910 0.08446808 :BAN00049: 49 0.595594 0.754839 0.00000000 :BAN00050: 50 0.596050 0.754839 0.00000000 :BAN00051: 51 0.744288 0.834999 0.00000000 :BAN00052: 52 0.783101 0.836207 0.00000000 :BAN00053: 53 0.821888 0.841603 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3108 1.2888 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1285 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.900859 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.905195 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208587 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499000 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374494 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838644304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241673162 Ry :2S 001: 2S -59.165073978 Ry :2PP001: 2P* -50.867385037 Ry :2P 001: 2P -49.949953614 Ry :3S 001: 3S -5.833763929 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.073 0.000 0.000 -585.073 :1S 002: 1S -860.074090753 Ry :2S 002: 2S -108.206312421 Ry :2PP002: 2P* -96.562892507 Ry :2P 002: 2P -93.875604838 Ry :3S 002: 3S -12.963127982 Ry :3PP002: 3P* -9.052084663 Ry :3P 002: 3P -8.683032831 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758885 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.374 0.000 0.000 -763.374 :1S 004: 1S -2844.676103172 Ry :2S 004: 2S -451.660269958 Ry :2PP004: 2P* -425.874578582 Ry :2P 004: 2P -395.509225572 Ry :3S 004: 3S -95.665063896 Ry :3PP004: 3P* -84.799107383 Ry :3P 004: 3P -78.880618529 Ry :3DD004: 3D* -59.858789505 Ry :3D 004: 3D -58.592629714 Ry :4S 004: 4S -18.370919766 Ry :4PP004: 4P* -14.374109603 Ry :4P 004: 4P -13.116345980 Ry :4DD004: 4D* -6.567925924 Ry :4D 004: 4D -6.349810488 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841636 0.000000 14883.132598 14888.974233 :RTO002: 2 39.262794 0.000000 34991.573808 35030.836602 :RTO003: 3 15.200787 0.000000 304.050007 319.250794 :RTO004: 4 321.195811 0.000000 350518.815295 350840.011105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233733 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233705 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213526 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000074 :DIS : CHARGE DISTANCE ( 0.0000463 for atom 1 spin 1) 0.0000151 :BIG check (qbig,qrms,qtot) 0.154D-04 0.167D-04 0.151D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10899 DISTAN 0.273D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.183D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.188D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.214D+01 :INFO : Block 5 0.127D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 1.0995 Expected 0.3390 Next 0.1372 All 1.2932 :INFO : Bounds 0.155D+00 0.200D+00 0.729D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 3.509 RED 1.099 PRED 0.339 NEXT 0.137 :INFO : DMIXM and Projections 0.155D+00 0.137D+00 :DIRP : |BROYD|= 0.451D-04 |PRATT|= 0.161D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.150D-03 |PRATT|= 0.889D-04 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.437 0.000 0.000 155.437 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.443 0.000 0.000 121.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.437 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.437000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.443000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE976:976. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.84206 *10**21 V / m**2 V20 TOT/SRF= 0.72925 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42103 0.00000 0.00000 -0.42103 0.00000 0.00000 0.00000 -0.42103 0.00000 0.00000 -0.42103 0.00000 0.00000 0.00000 0.84206 0.00000 0.00000 0.84206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93987 *10**21 V / m**2 V20 TOT/SRF= -1.67998 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96994 0.00000 0.00000 0.96994 0.00000 0.00000 0.00000 0.96994 0.00000 0.00000 0.96994 0.00000 0.00000 0.00000 -1.93987 0.00000 0.00000 -1.93987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07892 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07892 0.00000 0.00000 1.07892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38603 *10**21 V / m**2 V20 TOT/SRF= 2.93238 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69301 0.00000 0.00000 -1.69301 0.00000 0.00000 0.00000 -1.69301 0.00000 0.00000 -1.69301 0.00000 0.00000 0.00000 3.38603 0.00000 0.00000 3.38603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.504 0.000 0.000 740.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.736 0.000 0.000 884.736 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583744E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653667E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653667E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216134E-02 :DEN : DENSITY INTEGRALS = -19163.392668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96917 -0.63478 v5,v5c,v5x 0.33439 0.96917 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449209 -3.3449209 -3.3408157 -3.3408157 -3.3350303 :EIG00006: -3.3341580 -1.9699352 -1.9696930 -1.9691151 -1.9691151 :EIG00011: -1.9690582 -1.9690582 -1.9689492 -1.9689293 -1.9680771 :EIG00016: -1.9680317 -1.7318176 -1.7151455 -0.7947164 -0.6966480 :EIG00021: -0.5456310 -0.5456310 -0.5191060 -0.5105673 -0.5105673 :EIG00026: -0.4260339 -0.2543102 -0.1731168 0.2467220 0.2830637 :EIG00031: 0.2856823 0.3035356 0.3035356 0.3387244 0.3387244 :EIG00036: 0.3439500 0.3946689 0.4135467 0.4135467 0.4140571 :EIG00041: 0.4140571 0.4921351 0.5301821 0.5307113 0.5575416 :EIG00046: 0.5575416 0.5725861 0.6798248 0.7548393 0.7548393 :EIG00051: 0.7580976 0.7831013 0.8341373 0.8355456 0.8365020 :EIG00056: 0.8476516 0.8476516 0.8566920 0.8566920 0.8584736 :EIG00061: 0.8619508 0.8664422 0.8664422 0.8737889 0.8823031 :EIG00066: 0.8823031 0.8997316 0.9360106 0.9628599 0.9929372 :EIG00071: 1.0102089 1.0600099 1.0797155 1.0869640 1.0869640 :EIG00076: 1.1075455 1.1075455 1.1827925 1.2506609 1.2506609 :EIG00081: 1.2673861 1.3575444 1.4378131 1.4616490 1.4616490 :EIG00086: 1.5270911 1.5308519 1.5705518 1.5767803 1.5767803 :EIG00091: 1.6784513 1.6784513 1.6930932 1.7609293 1.8689615 :EIG00096: 1.9086437 1.9086437 1.9480495 1.9673898 1.9673898 :EIG00101: 1.9685329 1.9909522 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421632 2.00000000 :BAN00039: 39 0.378905 0.441447 2.00000000 :BAN00040: 40 0.401048 0.443259 2.00000000 :BAN00041: 41 0.413564 0.460451 2.00000000 :BAN00042: 42 0.442508 0.496577 2.00000000 :BAN00043: 43 0.452455 0.530185 2.00000000 :BAN00044: 44 0.460571 0.548015 1.98172438 :BAN00045: 45 0.496553 0.559032 1.93233029 :BAN00046: 46 0.498504 0.559032 1.90559282 :BAN00047: 47 0.516261 0.658566 0.09588305 :BAN00048: 48 0.519838 0.681910 0.08446947 :BAN00049: 49 0.595595 0.754839 0.00000000 :BAN00050: 50 0.596051 0.754839 0.00000000 :BAN00051: 51 0.744288 0.834999 0.00000000 :BAN00052: 52 0.783101 0.836207 0.00000000 :BAN00053: 53 0.821888 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63131 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3108 1.2888 1.1593 2.4415 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1285 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.900916 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0180 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5869 0.3956 0.0571 0.4685 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.905243 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421352 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208579 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499001 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.374568 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838615379 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7279920757 = 26.2097173279 sum_i Sigma_oo(i)*n(i)/2= 82.1073351358 *n/2= 82.1486408575 :EORB -0.6498234422 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241669568 Ry :2S 001: 2S -59.165069731 Ry :2PP001: 2P* -50.867380831 Ry :2P 001: 2P -49.949949404 Ry :3S 001: 3S -5.833761516 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.058 0.000 0.000 -585.058 :1S 002: 1S -860.074090570 Ry :2S 002: 2S -108.206312633 Ry :2PP002: 2P* -96.562892650 Ry :2P 002: 2P -93.875604990 Ry :3S 002: 3S -12.963128843 Ry :3PP002: 3P* -9.052085521 Ry :3P 002: 3P -8.683033697 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545758188 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.303 0.000 0.000 -763.303 :1S 004: 1S -2844.676099418 Ry :2S 004: 2S -451.660267035 Ry :2PP004: 2P* -425.874575484 Ry :2P 004: 2P -395.509222535 Ry :3S 004: 3S -95.665062379 Ry :3PP004: 3P* -84.799105796 Ry :3P 004: 3P -78.880617008 Ry :3DD004: 3D* -59.858787804 Ry :3D 004: 3D -58.592628037 Ry :4S 004: 4S -18.370919284 Ry :4PP004: 4P* -14.374109128 Ry :4P 004: 4P -13.116345529 Ry :4DD004: 4D* -6.567925495 Ry :4D 004: 4D -6.349810066 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841644 0.000000 14883.132550 14888.974194 :RTO002: 2 39.262813 0.000000 34991.573740 35030.836553 :RTO003: 3 15.200787 0.000000 304.050007 319.250794 :RTO004: 4 321.195826 0.000000 350518.815381 350840.011207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4147665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964902 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0000239 for atom 1 spin 1) 0.0000095 :BIG check (qbig,qrms,qtot) 0.795D-05 0.897D-05 0.950D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.171D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.100D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.211D+01 :INFO : Block 5 0.128D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.5900 Expected 0.1372 Next 0.2154 All 0.5517 :INFO : Bounds 0.280D+00 0.200D+00 0.464D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.842 RED 0.590 PRED 0.137 NEXT 0.215 :INFO : DMIXM and Projections 0.200D+00 0.215D+00 :DIRP : |BROYD|= 0.646D-04 |PRATT|= 0.143D-04 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.637D-04 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.451410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.446 0.000 0.000 155.446 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.433 0.000 0.000 121.433 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.446 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.446000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.433000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE977:977. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84182 *10**21 V / m**2 V20 TOT/SRF= 0.72904 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42091 0.00000 0.00000 -0.42091 0.00000 0.00000 0.00000 -0.42091 0.00000 0.00000 -0.42091 0.00000 0.00000 0.00000 0.84182 0.00000 0.00000 0.84182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93930 *10**21 V / m**2 V20 TOT/SRF= -1.67948 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96965 0.00000 0.00000 0.96965 0.00000 0.00000 0.00000 0.96965 0.00000 0.00000 0.96965 0.00000 0.00000 0.00000 -1.93930 0.00000 0.00000 -1.93930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07891 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07891 0.00000 0.00000 1.07891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38679 *10**21 V / m**2 V20 TOT/SRF= 2.93305 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69340 0.00000 0.00000 -1.69340 0.00000 0.00000 0.00000 -1.69340 0.00000 0.00000 -1.69340 0.00000 0.00000 0.00000 3.38679 0.00000 0.00000 3.38679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.493 0.000 0.000 740.493 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.730 0.000 0.000 884.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216117E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216117E-02 :DEN : DENSITY INTEGRALS = -19163.393145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449188 -3.3449188 -3.3408136 -3.3408136 -3.3350285 :EIG00006: -3.3341563 -1.9699316 -1.9696895 -1.9691116 -1.9691116 :EIG00011: -1.9690548 -1.9690548 -1.9689457 -1.9689258 -1.9680737 :EIG00016: -1.9680283 -1.7318175 -1.7151454 -0.7947161 -0.6966474 :EIG00021: -0.5456308 -0.5456308 -0.5191061 -0.5105671 -0.5105671 :EIG00026: -0.4260337 -0.2543103 -0.1731160 0.2467224 0.2830639 :EIG00031: 0.2856830 0.3035360 0.3035360 0.3387250 0.3387250 :EIG00036: 0.3439500 0.3946695 0.4135472 0.4135472 0.4140575 :EIG00041: 0.4140575 0.4921362 0.5301831 0.5307126 0.5575422 :EIG00046: 0.5575422 0.5725877 0.6798253 0.7548406 0.7548406 :EIG00051: 0.7580983 0.7831018 0.8341375 0.8355459 0.8365020 :EIG00056: 0.8476519 0.8476519 0.8566921 0.8566921 0.8584739 :EIG00061: 0.8619508 0.8664423 0.8664423 0.8737892 0.8823033 :EIG00066: 0.8823033 0.8997321 0.9360107 0.9628603 0.9929375 :EIG00071: 1.0102094 1.0600098 1.0797160 1.0869639 1.0869639 :EIG00076: 1.1075455 1.1075455 1.1827928 1.2506613 1.2506613 :EIG00081: 1.2673865 1.3575441 1.4378135 1.4616490 1.4616490 :EIG00086: 1.5270913 1.5308523 1.5705516 1.5767799 1.5767799 :EIG00091: 1.6784518 1.6784518 1.6930921 1.7609297 1.8689612 :EIG00096: 1.9086434 1.9086434 1.9480500 1.9673902 1.9673902 :EIG00101: 1.9685329 1.9909523 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421631 2.00000000 :BAN00039: 39 0.378905 0.441447 2.00000000 :BAN00040: 40 0.401049 0.443260 2.00000000 :BAN00041: 41 0.413565 0.460452 2.00000000 :BAN00042: 42 0.442509 0.496578 2.00000000 :BAN00043: 43 0.452456 0.530186 2.00000000 :BAN00044: 44 0.460572 0.548016 1.98172365 :BAN00045: 45 0.496554 0.559033 1.93233072 :BAN00046: 46 0.498505 0.559033 1.90559194 :BAN00047: 47 0.516261 0.658567 0.09588336 :BAN00048: 48 0.519838 0.681910 0.08447033 :BAN00049: 49 0.595597 0.754841 0.00000000 :BAN00050: 50 0.596053 0.754841 0.00000000 :BAN00051: 51 0.744290 0.834999 0.00000000 :BAN00052: 52 0.783102 0.836207 0.00000000 :BAN00053: 53 0.821889 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916697 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903435 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208447 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498931 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373364 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838302300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241665944 Ry :2S 001: 2S -59.165065248 Ry :2PP001: 2P* -50.867376403 Ry :2P 001: 2P -49.949944973 Ry :3S 001: 3S -5.833759282 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.036 0.000 0.000 -585.036 :1S 002: 1S -860.074084619 Ry :2S 002: 2S -108.206307460 Ry :2PP002: 2P* -96.562887347 Ry :2P 002: 2P -93.875599704 Ry :3S 002: 3S -12.963125161 Ry :3PP002: 3P* -9.052081861 Ry :3P 002: 3P -8.683030067 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756438 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.298 0.000 0.000 -763.298 :1S 004: 1S -2844.676097000 Ry :2S 004: 2S -451.660265140 Ry :2PP004: 2P* -425.874573483 Ry :2P 004: 2P -395.509220572 Ry :3S 004: 3S -95.665061331 Ry :3PP004: 3P* -84.799104706 Ry :3P 004: 3P -78.880615961 Ry :3DD004: 3D* -59.858786644 Ry :3D 004: 3D -58.592626892 Ry :4S 004: 4S -18.370918976 Ry :4PP004: 4P* -14.374108826 Ry :4P 004: 4P -13.116345245 Ry :4DD004: 4D* -6.567925235 Ry :4D 004: 4D -6.349809810 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841585 0.000000 14883.132492 14888.974077 :RTO002: 2 39.262471 0.000000 34991.573634 35030.836104 :RTO003: 3 15.200776 0.000000 304.050006 319.250781 :RTO004: 4 321.195796 0.000000 350518.815585 350840.011381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139598 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213144 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001108 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000289 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000517 :DIS : CHARGE DISTANCE ( 0.0005813 for atom 1 spin 1) 0.0001932 :BIG check (qbig,qrms,qtot) 0.194D-03 0.210D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.194D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.229D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.217D+01 :INFO : Block 5 0.130D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 18.0211 Expected 0.2154 Next 0.0257 All 22.3618 :INFO : Bounds 0.100D+00 0.200D+00 0.389D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 18.021 PRED 0.215 NEXT 0.026 :INFO : DMIXM and Projections 0.100D+00 0.257D-01 :DIRP : |BROYD|= 0.392D-04 |PRATT|= 0.835D-04 ANGLE= 69.0 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.713D-03 ANGLE= 72.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.457 0.000 0.000 155.457 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.432 0.000 0.000 121.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.457 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.457000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.432000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE978:978. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84227 *10**21 V / m**2 V20 TOT/SRF= 0.72943 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42114 0.00000 0.00000 -0.42114 0.00000 0.00000 0.00000 -0.42114 0.00000 0.00000 -0.42114 0.00000 0.00000 0.00000 0.84227 0.00000 0.00000 0.84227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93926 *10**21 V / m**2 V20 TOT/SRF= -1.67945 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96963 0.00000 0.00000 0.96963 0.00000 0.00000 0.00000 0.96963 0.00000 0.00000 0.96963 0.00000 0.00000 0.00000 -1.93926 0.00000 0.00000 -1.93926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07892 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07892 0.00000 0.00000 1.07892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.38636 *10**21 V / m**2 V20 TOT/SRF= 2.93267 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69318 0.00000 0.00000 -1.69318 0.00000 0.00000 0.00000 -1.69318 0.00000 0.00000 -1.69318 0.00000 0.00000 0.00000 3.38636 0.00000 0.00000 3.38636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.525 0.000 0.000 740.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.721 0.000 0.000 884.721 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583760E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653666E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216131E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216131E-02 :DEN : DENSITY INTEGRALS = -19163.392942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449168 -3.3449168 -3.3408115 -3.3408115 -3.3350277 :EIG00006: -3.3341555 -1.9699340 -1.9696918 -1.9691140 -1.9691140 :EIG00011: -1.9690572 -1.9690572 -1.9689480 -1.9689281 -1.9680762 :EIG00016: -1.9680307 -1.7318173 -1.7151452 -0.7947157 -0.6966470 :EIG00021: -0.5456305 -0.5456305 -0.5191058 -0.5105668 -0.5105668 :EIG00026: -0.4260336 -0.2543107 -0.1731167 0.2467228 0.2830638 :EIG00031: 0.2856833 0.3035364 0.3035364 0.3387253 0.3387253 :EIG00036: 0.3439507 0.3946711 0.4135476 0.4135476 0.4140576 :EIG00041: 0.4140576 0.4921368 0.5301852 0.5307130 0.5575430 :EIG00046: 0.5575430 0.5725896 0.6798252 0.7548408 0.7548408 :EIG00051: 0.7580983 0.7831016 0.8341376 0.8355467 0.8365018 :EIG00056: 0.8476519 0.8476519 0.8566920 0.8566920 0.8584738 :EIG00061: 0.8619507 0.8664422 0.8664422 0.8737891 0.8823033 :EIG00066: 0.8823033 0.8997323 0.9360107 0.9628605 0.9929374 :EIG00071: 1.0102096 1.0600100 1.0797160 1.0869639 1.0869639 :EIG00076: 1.1075456 1.1075456 1.1827930 1.2506612 1.2506612 :EIG00081: 1.2673865 1.3575443 1.4378133 1.4616491 1.4616491 :EIG00086: 1.5270914 1.5308522 1.5705514 1.5767801 1.5767801 :EIG00091: 1.6784519 1.6784519 1.6930921 1.7609298 1.8689612 :EIG00096: 1.9086434 1.9086434 1.9480501 1.9673902 1.9673902 :EIG00101: 1.9685329 1.9909528 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370341 0.421632 2.00000000 :BAN00039: 39 0.378906 0.441448 2.00000000 :BAN00040: 40 0.401049 0.443261 2.00000000 :BAN00041: 41 0.413565 0.460454 2.00000000 :BAN00042: 42 0.442510 0.496579 2.00000000 :BAN00043: 43 0.452456 0.530188 2.00000000 :BAN00044: 44 0.460572 0.548017 1.98172461 :BAN00045: 45 0.496555 0.559033 1.93232998 :BAN00046: 46 0.498506 0.559033 1.90559325 :BAN00047: 47 0.516263 0.658568 0.09588244 :BAN00048: 48 0.519840 0.681910 0.08446971 :BAN00049: 49 0.595598 0.754841 0.00000000 :BAN00050: 50 0.596054 0.754841 0.00000000 :BAN00051: 51 0.744290 0.834999 0.00000000 :BAN00052: 52 0.783102 0.836207 0.00000000 :BAN00053: 53 0.821889 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048709 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1291 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916319 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903537 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208455 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498932 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373305 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838306655 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241664705 Ry :2S 001: 2S -59.165063561 Ry :2PP001: 2P* -50.867374772 Ry :2P 001: 2P -49.949943337 Ry :3S 001: 3S -5.833757603 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.062 0.000 0.000 -585.062 :1S 002: 1S -860.074089093 Ry :2S 002: 2S -108.206311392 Ry :2PP002: 2P* -96.562891380 Ry :2P 002: 2P -93.875603724 Ry :3S 002: 3S -12.963127678 Ry :3PP002: 3P* -9.052084361 Ry :3P 002: 3P -8.683032539 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757292 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.291 0.000 0.000 -763.291 :1S 004: 1S -2844.676099670 Ry :2S 004: 2S -451.660267314 Ry :2PP004: 2P* -425.874575757 Ry :2P 004: 2P -395.509222811 Ry :3S 004: 3S -95.665062667 Ry :3PP004: 3P* -84.799106085 Ry :3P 004: 3P -78.880617295 Ry :3DD004: 3D* -59.858788093 Ry :3D 004: 3D -58.592628326 Ry :4S 004: 4S -18.370919407 Ry :4PP004: 4P* -14.374109237 Ry :4P 004: 4P -13.116345622 Ry :4DD004: 4D* -6.567925552 Ry :4D 004: 4D -6.349810116 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841579 0.000000 14883.132504 14888.974084 :RTO002: 2 39.262496 0.000000 34991.573724 35030.836221 :RTO003: 3 15.200778 0.000000 304.050007 319.250786 :RTO004: 4 321.195816 0.000000 350518.815444 350840.011260 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139720 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213148 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213519 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000283 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000523 :DIS : CHARGE DISTANCE ( 0.0005689 for atom 1 spin 1) 0.0001887 :BIG check (qbig,qrms,qtot) 0.190D-03 0.206D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.190D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.224D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.224D+01 :INFO : Block 5 0.133D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.9784 Expected 0.0257 Next 0.0139 All 0.9788 :INFO : Bounds 0.102D+00 0.200D+00 0.717D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.015 RED 0.978 PRED 0.026 NEXT 0.014 :INFO : DMIXM and Projections 0.102D+00 0.139D-01 :DIRP : |BROYD|= 0.408D-04 |PRATT|= 0.849D-04 ANGLE= 111.4 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.713D-03 ANGLE= 115.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233758 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.463 0.000 0.000 155.463 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.430 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.463 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.463000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.430000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE979:979. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84158 *10**21 V / m**2 V20 TOT/SRF= 0.72883 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42079 0.00000 0.00000 -0.42079 0.00000 0.00000 0.00000 -0.42079 0.00000 0.00000 -0.42079 0.00000 0.00000 0.00000 0.84158 0.00000 0.00000 0.84158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93918 *10**21 V / m**2 V20 TOT/SRF= -1.67938 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96959 0.00000 0.00000 0.96959 0.00000 0.00000 0.00000 0.96959 0.00000 0.00000 0.96959 0.00000 0.00000 0.00000 -1.93918 0.00000 0.00000 -1.93918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07891 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07891 0.00000 0.00000 1.07891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38686 *10**21 V / m**2 V20 TOT/SRF= 2.93311 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69343 0.00000 0.00000 -1.69343 0.00000 0.00000 0.00000 -1.69343 0.00000 0.00000 -1.69343 0.00000 0.00000 0.00000 3.38686 0.00000 0.00000 3.38686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.501 0.000 0.000 740.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.762 0.000 0.000 884.762 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583622E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583622E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653668E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216123E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216123E-02 :DEN : DENSITY INTEGRALS = -19163.392955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449210 -3.3449210 -3.3408158 -3.3408158 -3.3350299 :EIG00006: -3.3341576 -1.9699312 -1.9696890 -1.9691112 -1.9691112 :EIG00011: -1.9690543 -1.9690543 -1.9689452 -1.9689253 -1.9680733 :EIG00016: -1.9680279 -1.7318176 -1.7151455 -0.7947163 -0.6966478 :EIG00021: -0.5456309 -0.5456309 -0.5191062 -0.5105672 -0.5105672 :EIG00026: -0.4260339 -0.2543101 -0.1731158 0.2467220 0.2830637 :EIG00031: 0.2856827 0.3035357 0.3035357 0.3387245 0.3387245 :EIG00036: 0.3439493 0.3946680 0.4135468 0.4135468 0.4140572 :EIG00041: 0.4140572 0.4921353 0.5301812 0.5307119 0.5575413 :EIG00046: 0.5575413 0.5725858 0.6798252 0.7548402 0.7548402 :EIG00051: 0.7580981 0.7831018 0.8341373 0.8355451 0.8365020 :EIG00056: 0.8476518 0.8476518 0.8566921 0.8566921 0.8584738 :EIG00061: 0.8619508 0.8664422 0.8664422 0.8737890 0.8823033 :EIG00066: 0.8823033 0.8997320 0.9360106 0.9628601 0.9929375 :EIG00071: 1.0102092 1.0600096 1.0797159 1.0869637 1.0869637 :EIG00076: 1.1075454 1.1075454 1.1827926 1.2506612 1.2506612 :EIG00081: 1.2673864 1.3575439 1.4378134 1.4616489 1.4616489 :EIG00086: 1.5270910 1.5308522 1.5705519 1.5767797 1.5767797 :EIG00091: 1.6784517 1.6784517 1.6930921 1.7609296 1.8689611 :EIG00096: 1.9086434 1.9086434 1.9480499 1.9673900 1.9673900 :EIG00101: 1.9685328 1.9909519 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421631 2.00000000 :BAN00039: 39 0.378905 0.441446 2.00000000 :BAN00040: 40 0.401048 0.443259 2.00000000 :BAN00041: 41 0.413564 0.460451 2.00000000 :BAN00042: 42 0.442508 0.496577 2.00000000 :BAN00043: 43 0.452455 0.530184 2.00000000 :BAN00044: 44 0.460571 0.548016 1.98172319 :BAN00045: 45 0.496552 0.559032 1.93233135 :BAN00046: 46 0.498504 0.559032 1.90559135 :BAN00047: 47 0.516260 0.658567 0.09588373 :BAN00048: 48 0.519837 0.681910 0.08447038 :BAN00049: 49 0.595595 0.754840 0.00000000 :BAN00050: 50 0.596051 0.754840 0.00000000 :BAN00051: 51 0.744289 0.834999 0.00000000 :BAN00052: 52 0.783102 0.836207 0.00000000 :BAN00053: 53 0.821889 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916936 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903393 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208447 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498930 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373376 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838340991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241670385 Ry :2S 001: 2S -59.165069272 Ry :2PP001: 2P* -50.867380510 Ry :2P 001: 2P -49.949949072 Ry :3S 001: 3S -5.833761313 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.044 0.000 0.000 -585.044 :1S 002: 1S -860.074084802 Ry :2S 002: 2S -108.206307499 Ry :2PP002: 2P* -96.562887418 Ry :2P 002: 2P -93.875599771 Ry :3S 002: 3S -12.963124730 Ry :3PP002: 3P* -9.052081429 Ry :3P 002: 3P -8.683029628 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756828 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.326 0.000 0.000 -763.326 :1S 004: 1S -2844.676098951 Ry :2S 004: 2S -451.660266664 Ry :2PP004: 2P* -425.874575100 Ry :2P 004: 2P -395.509222157 Ry :3S 004: 3S -95.665062084 Ry :3PP004: 3P* -84.799105497 Ry :3P 004: 3P -78.880616714 Ry :3DD004: 3D* -59.858787499 Ry :3D 004: 3D -58.592627734 Ry :4S 004: 4S -18.370919120 Ry :4PP004: 4P* -14.374108964 Ry :4P 004: 4P -13.116345367 Ry :4DD004: 4D* -6.567925342 Ry :4D 004: 4D -6.349809914 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841585 0.000000 14883.132544 14888.974129 :RTO002: 2 39.262458 0.000000 34991.573671 35030.836129 :RTO003: 3 15.200775 0.000000 304.050006 319.250781 :RTO004: 4 321.195780 0.000000 350518.815630 350840.011409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213142 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233758 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213520 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000293 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0005947 for atom 1 spin 1) 0.0001982 :BIG check (qbig,qrms,qtot) 0.198D-03 0.215D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.196D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.234D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.526D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.233D+01 :INFO : Block 5 0.146D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 1.0362 Expected 0.0139 Next 0.0107 All 1.0430 :INFO : Bounds 0.980D-01 0.200D+00 0.933D+01 0.980D-01 :DIRM : MEMORY 8/8 RESCALE 4.238 RED 1.036 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.980D-01 0.107D-01 :DIRP : |BROYD|= 0.196D-04 |PRATT|= 0.884D-04 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.742D-04 |PRATT|= 0.714D-03 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.457 0.000 0.000 155.457 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.436 0.000 0.000 121.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.457 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.457000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.436000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE980:980. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.84198 *10**21 V / m**2 V20 TOT/SRF= 0.72918 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42099 0.00000 0.00000 -0.42099 0.00000 0.00000 0.00000 -0.42099 0.00000 0.00000 -0.42099 0.00000 0.00000 0.00000 0.84198 0.00000 0.00000 0.84198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93933 *10**21 V / m**2 V20 TOT/SRF= -1.67951 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96967 0.00000 0.00000 0.96967 0.00000 0.00000 0.00000 0.96967 0.00000 0.00000 0.96967 0.00000 0.00000 0.00000 -1.93933 0.00000 0.00000 -1.93933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07890 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07890 0.00000 0.00000 1.07890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38676 *10**21 V / m**2 V20 TOT/SRF= 2.93302 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69338 0.00000 0.00000 -1.69338 0.00000 0.00000 0.00000 -1.69338 0.00000 0.00000 -1.69338 0.00000 0.00000 0.00000 3.38676 0.00000 0.00000 3.38676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.472 0.000 0.000 740.472 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.761 0.000 0.000 884.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653657E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :DEN : DENSITY INTEGRALS = -19163.393311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449178 -3.3449178 -3.3408126 -3.3408126 -3.3350281 :EIG00006: -3.3341559 -1.9699295 -1.9696874 -1.9691095 -1.9691095 :EIG00011: -1.9690526 -1.9690526 -1.9689436 -1.9689237 -1.9680716 :EIG00016: -1.9680261 -1.7318179 -1.7151458 -0.7947164 -0.6966478 :EIG00021: -0.5456312 -0.5456312 -0.5191064 -0.5105675 -0.5105675 :EIG00026: -0.4260340 -0.2543094 -0.1731151 0.2467225 0.2830645 :EIG00031: 0.2856826 0.3035357 0.3035357 0.3387255 0.3387255 :EIG00036: 0.3439506 0.3946705 0.4135470 0.4135470 0.4140582 :EIG00041: 0.4140582 0.4921366 0.5301843 0.5307130 0.5575428 :EIG00046: 0.5575428 0.5725888 0.6798256 0.7548412 0.7548412 :EIG00051: 0.7580982 0.7831016 0.8341371 0.8355467 0.8365023 :EIG00056: 0.8476516 0.8476516 0.8566919 0.8566919 0.8584736 :EIG00061: 0.8619506 0.8664420 0.8664420 0.8737889 0.8823030 :EIG00066: 0.8823030 0.8997318 0.9360105 0.9628601 0.9929375 :EIG00071: 1.0102090 1.0600100 1.0797160 1.0869641 1.0869641 :EIG00076: 1.1075455 1.1075455 1.1827928 1.2506615 1.2506615 :EIG00081: 1.2673864 1.3575444 1.4378140 1.4616492 1.4616492 :EIG00086: 1.5270919 1.5308523 1.5705521 1.5767802 1.5767802 :EIG00091: 1.6784519 1.6784519 1.6930928 1.7609299 1.8689613 :EIG00096: 1.9086436 1.9086436 1.9480499 1.9673904 1.9673904 :EIG00101: 1.9685330 1.9909523 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370341 0.421632 2.00000000 :BAN00039: 39 0.378906 0.441448 2.00000000 :BAN00040: 40 0.401049 0.443260 2.00000000 :BAN00041: 41 0.413565 0.460453 2.00000000 :BAN00042: 42 0.442509 0.496578 2.00000000 :BAN00043: 43 0.452456 0.530187 2.00000000 :BAN00044: 44 0.460572 0.548017 1.98172408 :BAN00045: 45 0.496555 0.559033 1.93233047 :BAN00046: 46 0.498506 0.559033 1.90559247 :BAN00047: 47 0.516262 0.658568 0.09588308 :BAN00048: 48 0.519839 0.681911 0.08446989 :BAN00049: 49 0.595597 0.754841 0.00000000 :BAN00050: 50 0.596053 0.754841 0.00000000 :BAN00051: 51 0.744290 0.834999 0.00000000 :BAN00052: 52 0.783102 0.836207 0.00000000 :BAN00053: 53 0.821889 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916519 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903436 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208445 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498933 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373358 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838240068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241664936 Ry :2S 001: 2S -59.165064220 Ry :2PP001: 2P* -50.867375373 Ry :2P 001: 2P -49.949943943 Ry :3S 001: 3S -5.833758461 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.023 0.000 0.000 -585.023 :1S 002: 1S -860.074081523 Ry :2S 002: 2S -108.206304601 Ry :2PP002: 2P* -96.562884444 Ry :2P 002: 2P -93.875596807 Ry :3S 002: 3S -12.963122962 Ry :3PP002: 3P* -9.052079673 Ry :3P 002: 3P -8.683027894 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756207 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.326 0.000 0.000 -763.326 :1S 004: 1S -2844.676097108 Ry :2S 004: 2S -451.660265243 Ry :2PP004: 2P* -425.874573588 Ry :2P 004: 2P -395.509220677 Ry :3S 004: 3S -95.665061439 Ry :3PP004: 3P* -84.799104813 Ry :3P 004: 3P -78.880616070 Ry :3DD004: 3D* -59.858786749 Ry :3D 004: 3D -58.592626998 Ry :4S 004: 4S -18.370919199 Ry :4PP004: 4P* -14.374109055 Ry :4P 004: 4P -13.116345482 Ry :4DD004: 4D* -6.567925488 Ry :4D 004: 4D -6.349810067 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841584 0.000000 14883.132484 14888.974068 :RTO002: 2 39.262445 0.000000 34991.573608 35030.836053 :RTO003: 3 15.200774 0.000000 304.050005 319.250779 :RTO004: 4 321.195799 0.000000 350518.815571 350840.011370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213144 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000293 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000505 :DIS : CHARGE DISTANCE ( 0.0005794 for atom 1 spin 1) 0.0001930 :BIG check (qbig,qrms,qtot) 0.193D-03 0.210D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.193D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.228D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.235D+01 :INFO : Block 5 0.152D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.9799 Expected 0.0107 Next 0.0116 All 0.9745 :INFO : Bounds 0.101D+00 0.200D+00 0.866D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.458 RED 0.980 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.101D+00 0.116D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.940D-04 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.624D-04 |PRATT|= 0.714D-03 ANGLE= 115.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230950 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.449 0.000 0.000 155.449 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.435 0.000 0.000 121.435 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.449 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.435 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.449000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.435000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE981:981. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84170 *10**21 V / m**2 V20 TOT/SRF= 0.72894 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42085 0.00000 0.00000 -0.42085 0.00000 0.00000 0.00000 -0.42085 0.00000 0.00000 -0.42085 0.00000 0.00000 0.00000 0.84170 0.00000 0.00000 0.84170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93948 *10**21 V / m**2 V20 TOT/SRF= -1.67964 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96974 0.00000 0.00000 0.96974 0.00000 0.00000 0.00000 0.96974 0.00000 0.00000 0.96974 0.00000 0.00000 0.00000 -1.93948 0.00000 0.00000 -1.93948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07890 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07890 0.00000 0.00000 1.07890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38682 *10**21 V / m**2 V20 TOT/SRF= 2.93307 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69341 0.00000 0.00000 -1.69341 0.00000 0.00000 0.00000 -1.69341 0.00000 0.00000 -1.69341 0.00000 0.00000 0.00000 3.38682 0.00000 0.00000 3.38682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.505 0.000 0.000 740.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.707 0.000 0.000 884.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653656E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216112E-02 :DEN : DENSITY INTEGRALS = -19163.392800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449199 -3.3449199 -3.3408147 -3.3408147 -3.3350290 :EIG00006: -3.3341568 -1.9699320 -1.9696898 -1.9691119 -1.9691119 :EIG00011: -1.9690551 -1.9690551 -1.9689460 -1.9689261 -1.9680740 :EIG00016: -1.9680285 -1.7318187 -1.7151466 -0.7947166 -0.6966478 :EIG00021: -0.5456317 -0.5456317 -0.5191069 -0.5105680 -0.5105680 :EIG00026: -0.4260344 -0.2543105 -0.1731161 0.2467222 0.2830638 :EIG00031: 0.2856826 0.3035356 0.3035356 0.3387246 0.3387246 :EIG00036: 0.3439496 0.3946686 0.4135468 0.4135468 0.4140572 :EIG00041: 0.4140572 0.4921358 0.5301821 0.5307124 0.5575417 :EIG00046: 0.5575417 0.5725867 0.6798252 0.7548404 0.7548404 :EIG00051: 0.7580977 0.7831008 0.8341357 0.8355454 0.8365017 :EIG00056: 0.8476500 0.8476500 0.8566903 0.8566903 0.8584720 :EIG00061: 0.8619492 0.8664403 0.8664403 0.8737874 0.8823013 :EIG00066: 0.8823013 0.8997316 0.9360091 0.9628597 0.9929365 :EIG00071: 1.0102088 1.0600094 1.0797158 1.0869635 1.0869635 :EIG00076: 1.1075450 1.1075450 1.1827928 1.2506610 1.2506610 :EIG00081: 1.2673862 1.3575439 1.4378136 1.4616487 1.4616487 :EIG00086: 1.5270910 1.5308522 1.5705516 1.5767797 1.5767797 :EIG00091: 1.6784516 1.6784516 1.6930919 1.7609295 1.8689611 :EIG00096: 1.9086432 1.9086432 1.9480498 1.9673901 1.9673901 :EIG00101: 1.9685327 1.9909517 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421631 2.00000000 :BAN00039: 39 0.378905 0.441447 2.00000000 :BAN00040: 40 0.401048 0.443259 2.00000000 :BAN00041: 41 0.413564 0.460451 2.00000000 :BAN00042: 42 0.442508 0.496578 2.00000000 :BAN00043: 43 0.452456 0.530185 2.00000000 :BAN00044: 44 0.460571 0.548016 1.98172320 :BAN00045: 45 0.496553 0.559032 1.93233116 :BAN00046: 46 0.498504 0.559032 1.90559138 :BAN00047: 47 0.516261 0.658567 0.09588370 :BAN00048: 48 0.519838 0.681910 0.08447056 :BAN00049: 49 0.595596 0.754840 0.00000000 :BAN00050: 50 0.596052 0.754840 0.00000000 :BAN00051: 51 0.744289 0.834998 0.00000000 :BAN00052: 52 0.783101 0.836206 0.00000000 :BAN00053: 53 0.821887 0.841602 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916857 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903382 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208441 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498933 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373380 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838351439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241665791 Ry :2S 001: 2S -59.165065674 Ry :2PP001: 2P* -50.867376753 Ry :2P 001: 2P -49.949945329 Ry :3S 001: 3S -5.833760200 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.041 0.000 0.000 -585.041 :1S 002: 1S -860.074084841 Ry :2S 002: 2S -108.206307699 Ry :2PP002: 2P* -96.562887578 Ry :2P 002: 2P -93.875599936 Ry :3S 002: 3S -12.963125504 Ry :3PP002: 3P* -9.052082201 Ry :3P 002: 3P -8.683030407 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545757065 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.278 0.000 0.000 -763.278 :1S 004: 1S -2844.676100000 Ry :2S 004: 2S -451.660268283 Ry :2PP004: 2P* -425.874576598 Ry :2P 004: 2P -395.509223698 Ry :3S 004: 3S -95.665064614 Ry :3PP004: 3P* -84.799107984 Ry :3P 004: 3P -78.880619238 Ry :3DD004: 3D* -59.858789915 Ry :3D 004: 3D -58.592630164 Ry :4S 004: 4S -18.370921795 Ry :4PP004: 4P* -14.374111599 Ry :4P 004: 4P -13.116347965 Ry :4DD004: 4D* -6.567927829 Ry :4D 004: 4D -6.349812386 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841586 0.000000 14883.132470 14888.974056 :RTO002: 2 39.262477 0.000000 34991.573601 35030.836078 :RTO003: 3 15.200776 0.000000 304.050006 319.250782 :RTO004: 4 321.195880 0.000000 350518.815752 350840.011633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213141 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230950 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213511 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005875 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000287 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000494 :DIS : CHARGE DISTANCE ( 0.0005875 for atom 1 spin 1) 0.0001943 :BIG check (qbig,qrms,qtot) 0.196D-03 0.212D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.197D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.231D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.512D+00 :INFO : Block 3 0.150D+01 :INFO : Block 4 0.225D+01 :INFO : Block 5 0.166D+01 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 1.0169 Expected 0.0116 Next 0.0176 All 1.0134 :INFO : Bounds 0.992D-01 0.200D+00 0.567D+01 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 4.691 RED 1.017 PRED 0.012 NEXT 0.018 :INFO : DMIXM and Projections 0.992D-01 0.176D-01 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.997D-04 ANGLE= 41.0 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.715D-03 ANGLE= 63.4 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964937 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.464 0.000 0.000 155.464 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.429 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.464 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.464000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.429000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE982:982. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55279E+00 :EFG001: EFG = 0.84194 *10**21 V / m**2 V20 TOT/SRF= 0.72914 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42097 0.00000 0.00000 -0.42097 0.00000 0.00000 0.00000 -0.42097 0.00000 0.00000 -0.42097 0.00000 0.00000 0.00000 0.84194 0.00000 0.00000 0.84194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93977 *10**21 V / m**2 V20 TOT/SRF= -1.67989 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96988 0.00000 0.00000 0.96988 0.00000 0.00000 0.00000 0.96988 0.00000 0.00000 0.96988 0.00000 0.00000 0.00000 -1.93977 0.00000 0.00000 -1.93977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07889 *10**21 V / m**2 V20 TOT/SRF= 0.93435 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07889 0.00000 0.00000 1.07889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38660 *10**21 V / m**2 V20 TOT/SRF= 2.93288 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69330 0.00000 0.00000 -1.69330 0.00000 0.00000 0.00000 -1.69330 0.00000 0.00000 -1.69330 0.00000 0.00000 0.00000 3.38660 0.00000 0.00000 3.38660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.450 0.000 0.000 740.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.730 0.000 0.000 884.730 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583609E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653653E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653653E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216111E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216111E-02 :DEN : DENSITY INTEGRALS = -19163.393566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28835 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28835 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449179 -3.3449179 -3.3408127 -3.3408127 -3.3350275 :EIG00006: -3.3341553 -1.9699320 -1.9696899 -1.9691118 -1.9691118 :EIG00011: -1.9690550 -1.9690550 -1.9689460 -1.9689261 -1.9680739 :EIG00016: -1.9680284 -1.7318168 -1.7151447 -0.7947162 -0.6966478 :EIG00021: -0.5456304 -0.5456304 -0.5191055 -0.5105667 -0.5105667 :EIG00026: -0.4260334 -0.2543099 -0.1731162 0.2467223 0.2830642 :EIG00031: 0.2856825 0.3035358 0.3035358 0.3387253 0.3387253 :EIG00036: 0.3439506 0.3946706 0.4135471 0.4135471 0.4140578 :EIG00041: 0.4140578 0.4921368 0.5301843 0.5307129 0.5575429 :EIG00046: 0.5575429 0.5725887 0.6798252 0.7548406 0.7548406 :EIG00051: 0.7580986 0.7831023 0.8341389 0.8355466 0.8365023 :EIG00056: 0.8476534 0.8476534 0.8566937 0.8566937 0.8584754 :EIG00061: 0.8619522 0.8664440 0.8664440 0.8737907 0.8823050 :EIG00066: 0.8823050 0.8997321 0.9360121 0.9628605 0.9929383 :EIG00071: 1.0102095 1.0600101 1.0797158 1.0869642 1.0869642 :EIG00076: 1.1075458 1.1075458 1.1827927 1.2506613 1.2506613 :EIG00081: 1.2673865 1.3575445 1.4378135 1.4616492 1.4616492 :EIG00086: 1.5270916 1.5308522 1.5705517 1.5767803 1.5767803 :EIG00091: 1.6784516 1.6784516 1.6930931 1.7609297 1.8689614 :EIG00096: 1.9086436 1.9086436 1.9480497 1.9673900 1.9673900 :EIG00101: 1.9685330 1.9909527 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370341 0.421632 2.00000000 :BAN00039: 39 0.378906 0.441448 2.00000000 :BAN00040: 40 0.401049 0.443261 2.00000000 :BAN00041: 41 0.413565 0.460453 2.00000000 :BAN00042: 42 0.442510 0.496579 2.00000000 :BAN00043: 43 0.452456 0.530187 2.00000000 :BAN00044: 44 0.460572 0.548017 1.98172414 :BAN00045: 45 0.496555 0.559033 1.93232961 :BAN00046: 46 0.498506 0.559033 1.90559234 :BAN00047: 47 0.516262 0.658568 0.09588343 :BAN00048: 48 0.519839 0.681910 0.08447048 :BAN00049: 49 0.595597 0.754841 0.00000000 :BAN00050: 50 0.596053 0.754841 0.00000000 :BAN00051: 51 0.744290 0.835001 0.00000000 :BAN00052: 52 0.783102 0.836209 0.00000000 :BAN00053: 53 0.821890 0.841605 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916735 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824021 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903453 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208453 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498930 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373308 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838278425 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241663243 Ry :2S 001: 2S -59.165063496 Ry :2PP001: 2P* -50.867374527 Ry :2P 001: 2P -49.949943107 Ry :3S 001: 3S -5.833758360 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.012 0.000 0.000 -585.012 :1S 002: 1S -860.074084219 Ry :2S 002: 2S -108.206307149 Ry :2PP002: 2P* -96.562887009 Ry :2P 002: 2P -93.875599369 Ry :3S 002: 3S -12.963125413 Ry :3PP002: 3P* -9.052082118 Ry :3P 002: 3P -8.683030335 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756163 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.300 0.000 0.000 -763.300 :1S 004: 1S -2844.676091585 Ry :2S 004: 2S -451.660260118 Ry :2PP004: 2P* -425.874568377 Ry :2P 004: 2P -395.509215496 Ry :3S 004: 3S -95.665057119 Ry :3PP004: 3P* -84.799100451 Ry :3P 004: 3P -78.880611755 Ry :3DD004: 3D* -59.858782317 Ry :3D 004: 3D -58.592622581 Ry :4S 004: 4S -18.370916130 Ry :4PP004: 4P* -14.374106041 Ry :4P 004: 4P -13.116342545 Ry :4DD004: 4D* -6.567922708 Ry :4D 004: 4D -6.349807312 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841576 0.000000 14883.132466 14888.974042 :RTO002: 2 39.262479 0.000000 34991.573607 35030.836086 :RTO003: 3 15.200775 0.000000 304.050005 319.250779 :RTO004: 4 321.195704 0.000000 350518.815444 350840.011149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232604 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213154 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964937 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005772 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0005772 for atom 1 spin 1) 0.0001914 :BIG check (qbig,qrms,qtot) 0.192D-03 0.209D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10893 DISTAN 0.190D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.226D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.509D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.224D+01 :INFO : Block 5 0.173D+01 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.9737 Expected 0.0176 Next 0.0074 All 0.9795 :INFO : Bounds 0.101D+00 0.200D+00 0.135D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.883 RED 0.974 PRED 0.018 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.742D-02 :DIRP : |BROYD|= 0.408D-04 |PRATT|= 0.102D-03 ANGLE= 139.5 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.715D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233747 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.438 0.000 0.000 155.438 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.430 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.438 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.430000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE983:983. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84167 *10**21 V / m**2 V20 TOT/SRF= 0.72891 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42084 0.00000 0.00000 -0.42084 0.00000 0.00000 0.00000 -0.42084 0.00000 0.00000 -0.42084 0.00000 0.00000 0.00000 0.84167 0.00000 0.00000 0.84167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93926 *10**21 V / m**2 V20 TOT/SRF= -1.67945 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96963 0.00000 0.00000 0.96963 0.00000 0.00000 0.00000 0.96963 0.00000 0.00000 0.96963 0.00000 0.00000 0.00000 -1.93926 0.00000 0.00000 -1.93926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07891 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07891 0.00000 0.00000 1.07891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.38689 *10**21 V / m**2 V20 TOT/SRF= 2.93313 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69344 0.00000 0.00000 -1.69344 0.00000 0.00000 0.00000 -1.69344 0.00000 0.00000 -1.69344 0.00000 0.00000 0.00000 3.38689 0.00000 0.00000 3.38689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.523 0.000 0.000 740.523 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.735 0.000 0.000 884.735 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653662E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216118E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216118E-02 :DEN : DENSITY INTEGRALS = -19163.393073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04894 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449213 -3.3449213 -3.3408161 -3.3408161 -3.3350304 :EIG00006: -3.3341582 -1.9699320 -1.9696898 -1.9691120 -1.9691120 :EIG00011: -1.9690551 -1.9690551 -1.9689460 -1.9689261 -1.9680741 :EIG00016: -1.9680286 -1.7318170 -1.7151448 -0.7947155 -0.6966469 :EIG00021: -0.5456302 -0.5456302 -0.5191056 -0.5105665 -0.5105665 :EIG00026: -0.4260333 -0.2543109 -0.1731165 0.2467224 0.2830630 :EIG00031: 0.2856835 0.3035365 0.3035365 0.3387240 0.3387240 :EIG00036: 0.3439490 0.3946673 0.4135475 0.4135475 0.4140565 :EIG00041: 0.4140565 0.4921348 0.5301806 0.5307115 0.5575407 :EIG00046: 0.5575407 0.5725854 0.6798251 0.7548399 0.7548399 :EIG00051: 0.7580984 0.7831022 0.8341381 0.8355447 0.8365018 :EIG00056: 0.8476525 0.8476525 0.8566927 0.8566927 0.8584745 :EIG00061: 0.8619512 0.8664428 0.8664428 0.8737897 0.8823040 :EIG00066: 0.8823040 0.8997327 0.9360109 0.9628607 0.9929379 :EIG00071: 1.0102100 1.0600094 1.0797162 1.0869637 1.0869637 :EIG00076: 1.1075457 1.1075457 1.1827929 1.2506613 1.2506613 :EIG00081: 1.2673867 1.3575438 1.4378132 1.4616488 1.4616488 :EIG00086: 1.5270906 1.5308525 1.5705514 1.5767795 1.5767795 :EIG00091: 1.6784520 1.6784520 1.6930912 1.7609296 1.8689610 :EIG00096: 1.9086432 1.9086432 1.9480502 1.9673901 1.9673901 :EIG00101: 1.9685330 1.9909522 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370340 0.421630 2.00000000 :BAN00039: 39 0.378904 0.441446 2.00000000 :BAN00040: 40 0.401049 0.443258 2.00000000 :BAN00041: 41 0.413565 0.460450 2.00000000 :BAN00042: 42 0.442507 0.496576 2.00000000 :BAN00043: 43 0.452455 0.530183 2.00000000 :BAN00044: 44 0.460571 0.548015 1.98172302 :BAN00045: 45 0.496551 0.559031 1.93233192 :BAN00046: 46 0.498503 0.559031 1.90559134 :BAN00047: 47 0.516260 0.658567 0.09588353 :BAN00048: 48 0.519837 0.681910 0.08447020 :BAN00049: 49 0.595595 0.754840 0.00000000 :BAN00050: 50 0.596051 0.754840 0.00000000 :BAN00051: 51 0.744289 0.835000 0.00000000 :BAN00052: 52 0.783102 0.836208 0.00000000 :BAN00053: 53 0.821889 0.841605 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916830 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824014 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903392 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208448 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498929 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373393 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838355232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241667534 Ry :2S 001: 2S -59.165067434 Ry :2PP001: 2P* -50.867378517 Ry :2P 001: 2P -49.949947093 Ry :3S 001: 3S -5.833761592 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.056 0.000 0.000 -585.056 :1S 002: 1S -860.074085120 Ry :2S 002: 2S -108.206307907 Ry :2PP002: 2P* -96.562887803 Ry :2P 002: 2P -93.875600159 Ry :3S 002: 3S -12.963125523 Ry :3PP002: 3P* -9.052082223 Ry :3P 002: 3P -8.683030428 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756011 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.303 0.000 0.000 -763.303 :1S 004: 1S -2844.676096883 Ry :2S 004: 2S -451.660264908 Ry :2PP004: 2P* -425.874573276 Ry :2P 004: 2P -395.509220357 Ry :3S 004: 3S -95.665060896 Ry :3PP004: 3P* -84.799104280 Ry :3P 004: 3P -78.880615526 Ry :3DD004: 3D* -59.858786235 Ry :3D 004: 3D -58.592626480 Ry :4S 004: 4S -18.370918391 Ry :4PP004: 4P* -14.374108239 Ry :4P 004: 4P -13.116344655 Ry :4DD004: 4D* -6.567924641 Ry :4D 004: 4D -6.349809216 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841592 0.000000 14883.132492 14888.974084 :RTO002: 2 39.262476 0.000000 34991.573637 35030.836112 :RTO003: 3 15.200775 0.000000 304.050006 319.250781 :RTO004: 4 321.195779 0.000000 350518.815612 350840.011392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232535 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213135 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233747 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001141 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0005944 for atom 1 spin 1) 0.0001979 :BIG check (qbig,qrms,qtot) 0.198D-03 0.215D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.199D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.234D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.503D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.239D+01 :INFO : Block 5 0.193D+01 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 1.0394 Expected 0.0074 Next 0.0094 All 1.0355 :INFO : Bounds 0.978D-01 0.200D+00 0.106D+02 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 5.294 RED 1.039 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.978D-01 0.945D-02 :DIRP : |BROYD|= 0.300D-04 |PRATT|= 0.112D-03 ANGLE= 117.4 DEGREES :DIRB : |BROYD|= 0.679D-04 |PRATT|= 0.717D-03 ANGLE= 120.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233729 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.467 0.000 0.000 155.467 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.432 0.000 0.000 121.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.467 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.432000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE984:984. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84148 *10**21 V / m**2 V20 TOT/SRF= 0.72874 -0.03447 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42074 0.00000 0.00000 -0.42074 0.00000 0.00000 0.00000 -0.42074 0.00000 0.00000 -0.42074 0.00000 0.00000 0.00000 0.84148 0.00000 0.00000 0.84148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93906 *10**21 V / m**2 V20 TOT/SRF= -1.67927 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96953 0.00000 0.00000 0.96953 0.00000 0.00000 0.00000 0.96953 0.00000 0.00000 0.96953 0.00000 0.00000 0.00000 -1.93906 0.00000 0.00000 -1.93906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07891 *10**21 V / m**2 V20 TOT/SRF= 0.93437 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 -0.53946 0.00000 0.00000 -0.53946 0.00000 0.00000 0.00000 1.07891 0.00000 0.00000 1.07891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89484E-01 :EFG004: EFG = 3.38701 *10**21 V / m**2 V20 TOT/SRF= 2.93324 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69350 0.00000 0.00000 -1.69350 0.00000 0.00000 0.00000 -1.69350 0.00000 0.00000 -1.69350 0.00000 0.00000 0.00000 3.38701 0.00000 0.00000 3.38701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.533 0.000 0.000 740.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.714 0.000 0.000 884.714 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653658E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :DEN : DENSITY INTEGRALS = -19163.393064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19773 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19773 -0.83430 v5,v5c,v5x -1.04894 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449230 -3.3449230 -3.3408178 -3.3408178 -3.3350317 :EIG00006: -3.3341594 -1.9699328 -1.9696906 -1.9691129 -1.9691129 :EIG00011: -1.9690560 -1.9690560 -1.9689468 -1.9689269 -1.9680749 :EIG00016: -1.9680295 -1.7318163 -1.7151442 -0.7947148 -0.6966460 :EIG00021: -0.5456295 -0.5456295 -0.5191049 -0.5105658 -0.5105658 :EIG00026: -0.4260327 -0.2543114 -0.1731169 0.2467227 0.2830624 :EIG00031: 0.2856843 0.3035373 0.3035373 0.3387233 0.3387233 :EIG00036: 0.3439484 0.3946658 0.4135481 0.4135481 0.4140558 :EIG00041: 0.4140558 0.4921338 0.5301789 0.5307108 0.5575398 :EIG00046: 0.5575398 0.5725837 0.6798252 0.7548394 0.7548394 :EIG00051: 0.7580987 0.7831028 0.8341388 0.8355439 0.8365019 :EIG00056: 0.8476531 0.8476531 0.8566932 0.8566932 0.8584750 :EIG00061: 0.8619516 0.8664434 0.8664434 0.8737902 0.8823045 :EIG00066: 0.8823045 0.8997334 0.9360113 0.9628613 0.9929383 :EIG00071: 1.0102107 1.0600094 1.0797165 1.0869638 1.0869638 :EIG00076: 1.1075461 1.1075461 1.1827932 1.2506615 1.2506615 :EIG00081: 1.2673871 1.3575438 1.4378131 1.4616489 1.4616489 :EIG00086: 1.5270902 1.5308530 1.5705513 1.5767794 1.5767794 :EIG00091: 1.6784524 1.6784524 1.6930907 1.7609298 1.8689611 :EIG00096: 1.9086434 1.9086434 1.9480507 1.9673902 1.9673902 :EIG00101: 1.9685333 1.9909524 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370339 0.421630 2.00000000 :BAN00039: 39 0.378903 0.441445 2.00000000 :BAN00040: 40 0.401050 0.443257 2.00000000 :BAN00041: 41 0.413566 0.460449 2.00000000 :BAN00042: 42 0.442506 0.496575 2.00000000 :BAN00043: 43 0.452455 0.530181 2.00000000 :BAN00044: 44 0.460571 0.548015 1.98172259 :BAN00045: 45 0.496550 0.559030 1.93233283 :BAN00046: 46 0.498502 0.559030 1.90559099 :BAN00047: 47 0.516259 0.658566 0.09588355 :BAN00048: 48 0.519836 0.681910 0.08447004 :BAN00049: 49 0.595593 0.754839 0.00000000 :BAN00050: 50 0.596049 0.754839 0.00000000 :BAN00051: 51 0.744289 0.835000 0.00000000 :BAN00052: 52 0.783103 0.836209 0.00000000 :BAN00053: 53 0.821890 0.841605 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63124 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2011 0.0260 2.1174 4.3041 0.0000 1.3112 1.2900 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916922 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903367 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208449 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498928 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373414 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838392504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241668776 Ry :2S 001: 2S -59.165069016 Ry :2PP001: 2P* -50.867380059 Ry :2P 001: 2P -49.949948638 Ry :3S 001: 3S -5.833763193 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.062 0.000 0.000 -585.062 :1S 002: 1S -860.074085815 Ry :2S 002: 2S -108.206308615 Ry :2PP002: 2P* -96.562888503 Ry :2P 002: 2P -93.875600860 Ry :3S 002: 3S -12.963126400 Ry :3PP002: 3P* -9.052083097 Ry :3P 002: 3P -8.683031304 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545755235 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.285 0.000 0.000 -763.285 :1S 004: 1S -2844.676095108 Ry :2S 004: 2S -451.660263431 Ry :2PP004: 2P* -425.874571735 Ry :2P 004: 2P -395.509218839 Ry :3S 004: 3S -95.665059948 Ry :3PP004: 3P* -84.799103307 Ry :3P 004: 3P -78.880614577 Ry :3DD004: 3D* -59.858785218 Ry :3D 004: 3D -58.592625472 Ry :4S 004: 4S -18.370917832 Ry :4PP004: 4P* -14.374107683 Ry :4P 004: 4P -13.116344106 Ry :4DD004: 4D* -6.567924095 Ry :4D 004: 4D -6.349808672 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841597 0.000000 14883.132493 14888.974090 :RTO002: 2 39.262494 0.000000 34991.573630 35030.836124 :RTO003: 3 15.200776 0.000000 304.050006 319.250781 :RTO004: 4 321.195784 0.000000 350518.815527 350840.011311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0479025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213127 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233729 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001139 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000299 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000536 :DIS : CHARGE DISTANCE ( 0.0006040 for atom 1 spin 1) 0.0002003 :BIG check (qbig,qrms,qtot) 0.201D-03 0.218D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10894 DISTAN 0.202D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.502D+00 :INFO : Block 3 0.146D+01 :INFO : Block 4 0.239D+01 :INFO : Block 5 0.202D+01 :INFO : Dynamic rescale 0.549D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 1.0160 Expected 0.0094 Next 0.0088 All 1.0160 :INFO : Bounds 0.963D-01 0.200D+00 0.114D+02 0.963D-01 :DIRM : MEMORY 8/8 RESCALE 5.490 RED 1.016 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.963D-01 0.880D-02 :DIRP : |BROYD|= 0.511D-04 |PRATT|= 0.116D-03 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.717D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.471 0.000 0.000 155.471 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.429 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.471 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.429000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE985:985. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55278E+00 :EFG001: EFG = 0.84193 *10**21 V / m**2 V20 TOT/SRF= 0.72913 -0.03446 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42096 0.00000 0.00000 -0.42096 0.00000 0.00000 0.00000 -0.42096 0.00000 0.00000 -0.42096 0.00000 0.00000 0.00000 0.84193 0.00000 0.00000 0.84193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34392E+00 :EFG002: EFG = -1.93936 *10**21 V / m**2 V20 TOT/SRF= -1.67953 -0.02172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96968 0.00000 0.00000 0.96968 0.00000 0.00000 0.00000 0.96968 0.00000 0.00000 0.96968 0.00000 0.00000 0.00000 -1.93936 0.00000 0.00000 -1.93936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63870E+00 :EFG003: EFG = 1.07890 *10**21 V / m**2 V20 TOT/SRF= 0.93436 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 -0.53945 0.00000 0.00000 -0.53945 0.00000 0.00000 0.00000 1.07890 0.00000 0.00000 1.07890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89483E-01 :EFG004: EFG = 3.38677 *10**21 V / m**2 V20 TOT/SRF= 2.93303 0.01175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69339 0.00000 0.00000 -1.69339 0.00000 0.00000 0.00000 -1.69339 0.00000 0.00000 -1.69339 0.00000 0.00000 0.00000 3.38677 0.00000 0.00000 3.38677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 740.488 0.000 0.000 740.488 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.735 0.000 0.000 884.735 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983131E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3983131E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3583629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653660E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216116E-02 :DEN : DENSITY INTEGRALS = -19163.393202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19772 -0.28836 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63657 0.19772 -0.83430 v5,v5c,v5x -1.04893 -0.28836 -0.76058 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96916 -0.63478 v5,v5c,v5x 0.33439 0.96916 -0.63478 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3449184 -3.3449184 -3.3408131 -3.3408131 -3.3350284 :EIG00006: -3.3341561 -1.9699311 -1.9696890 -1.9691111 -1.9691111 :EIG00011: -1.9690542 -1.9690542 -1.9689452 -1.9689253 -1.9680732 :EIG00016: -1.9680277 -1.7318176 -1.7151455 -0.7947161 -0.6966475 :EIG00021: -0.5456308 -0.5456308 -0.5191061 -0.5105671 -0.5105671 :EIG00026: -0.4260338 -0.2543101 -0.1731159 0.2467224 0.2830640 :EIG00031: 0.2856829 0.3035359 0.3035359 0.3387251 0.3387251 :EIG00036: 0.3439502 0.3946699 0.4135472 0.4135472 0.4140576 :EIG00041: 0.4140576 0.4921363 0.5301836 0.5307127 0.5575424 :EIG00046: 0.5575424 0.5725882 0.6798253 0.7548407 0.7548407 :EIG00051: 0.7580982 0.7831017 0.8341375 0.8355461 0.8365020 :EIG00056: 0.8476519 0.8476519 0.8566921 0.8566921 0.8584738 :EIG00061: 0.8619508 0.8664423 0.8664423 0.8737891 0.8823033 :EIG00066: 0.8823033 0.8997320 0.9360107 0.9628602 0.9929375 :EIG00071: 1.0102093 1.0600098 1.0797159 1.0869639 1.0869639 :EIG00076: 1.1075455 1.1075455 1.1827928 1.2506613 1.2506613 :EIG00081: 1.2673864 1.3575441 1.4378136 1.4616490 1.4616490 :EIG00086: 1.5270914 1.5308523 1.5705516 1.5767799 1.5767799 :EIG00091: 1.6784518 1.6784518 1.6930922 1.7609297 1.8689611 :EIG00096: 1.9086433 1.9086433 1.9480499 1.9673902 1.9673902 :EIG00101: 1.9685329 1.9909523 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370341 0.421632 2.00000000 :BAN00039: 39 0.378905 0.441448 2.00000000 :BAN00040: 40 0.401049 0.443260 2.00000000 :BAN00041: 41 0.413565 0.460452 2.00000000 :BAN00042: 42 0.442509 0.496578 2.00000000 :BAN00043: 43 0.452456 0.530186 2.00000000 :BAN00044: 44 0.460572 0.548016 1.98172383 :BAN00045: 45 0.496554 0.559033 1.93233062 :BAN00046: 46 0.498505 0.559033 1.90559219 :BAN00047: 47 0.516262 0.658568 0.09588322 :BAN00048: 48 0.519839 0.681910 0.08447014 :BAN00049: 49 0.595597 0.754841 0.00000000 :BAN00050: 50 0.596053 0.754841 0.00000000 :BAN00051: 51 0.744290 0.834999 0.00000000 :BAN00052: 52 0.783102 0.836207 0.00000000 :BAN00053: 53 0.821889 0.841604 0.00000000 Energy to separate low and high energystates: 0.16840 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04205 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63125 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2010 0.0260 2.1174 4.3041 0.0000 1.3112 1.2899 1.1589 2.4410 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3020 0.0719 -0.2231 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1292 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.916597 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0179 0.0103 0.5390 1.0604 0.0000 2.0030 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3742 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4685 0.0099 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.903436 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6985 0.1707 -0.5869 0.0298 -0.6600 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208447 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498932 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3839 0.1628 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5700 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1567 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.373362 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.838284888 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241665419 Ry :2S 001: 2S -59.165064671 Ry :2PP001: 2P* -50.867375828 Ry :2P 001: 2P -49.949944397 Ry :3S 001: 3S -5.833758909 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 585.032 0.000 0.000 -585.032 :1S 002: 1S -860.074083851 Ry :2S 002: 2S -108.206306764 Ry :2PP002: 2P* -96.562886639 Ry :2P 002: 2P -93.875598997 Ry :3S 002: 3S -12.963124623 Ry :3PP002: 3P* -9.052081326 Ry :3P 002: 3P -8.683029536 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545756335 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.303 0.000 0.000 -763.303 :1S 004: 1S -2844.676097005 Ry :2S 004: 2S -451.660265123 Ry :2PP004: 2P* -425.874573471 Ry :2P 004: 2P -395.509220559 Ry :3S 004: 3S -95.665061274 Ry :3PP004: 3P* -84.799104651 Ry :3P 004: 3P -78.880615904 Ry :3DD004: 3D* -59.858786592 Ry :3D 004: 3D -58.592626840 Ry :4S 004: 4S -18.370918931 Ry :4PP004: 4P* -14.374108784 Ry :4P 004: 4P -13.116345206 Ry :4DD004: 4D* -6.567925203 Ry :4D 004: 4D -6.349809780 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841585 0.000000 14883.132484 14888.974070 :RTO002: 2 39.262463 0.000000 34991.573624 35030.836087 :RTO003: 3 15.200775 0.000000 304.050005 319.250780 :RTO004: 4 321.195792 0.000000 350518.815604 350840.011396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4139634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0478753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213143 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213518 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001114 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000292 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0005791 for atom 1 spin 1) 0.0001928 :BIG check (qbig,qrms,qtot) 0.193D-03 0.210D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.193D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.228D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.497D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.249D+01 :INFO : Block 5 0.212D+01 :INFO : Dynamic rescale 0.579D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.9583 Expected 0.0088 Next 0.0758 All 0.9584 :INFO : Bounds 0.100D+00 0.200D+00 0.132D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.792 RED 0.958 PRED 0.009 NEXT 0.076 :INFO : DMIXM and Projections 0.100D+00 0.758D-01 :DIRP : |BROYD|= 0.101D-02 |PRATT|= 0.122D-03 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.352D-02 |PRATT|= 0.718D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472829 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964918 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.456 0.000 0.000 155.456 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.432 0.000 0.000 121.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.456 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.432000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE986:986. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84963 *10**21 V / m**2 V20 TOT/SRF= 0.73580 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42481 0.00000 0.00000 -0.42481 0.00000 0.00000 0.00000 -0.42481 0.00000 0.00000 -0.42481 0.00000 0.00000 0.00000 0.84963 0.00000 0.00000 0.84963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94116 *10**21 V / m**2 V20 TOT/SRF= -1.68110 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97058 0.00000 0.00000 0.97058 0.00000 0.00000 0.00000 0.97058 0.00000 0.00000 0.97058 0.00000 0.00000 0.00000 -1.94116 0.00000 0.00000 -1.94116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63867E+00 :EFG003: EFG = 1.07871 *10**21 V / m**2 V20 TOT/SRF= 0.93419 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89461E-01 :EFG004: EFG = 3.38380 *10**21 V / m**2 V20 TOT/SRF= 2.93046 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69190 0.00000 0.00000 -1.69190 0.00000 0.00000 0.00000 -1.69190 0.00000 0.00000 -1.69190 0.00000 0.00000 0.00000 3.38380 0.00000 0.00000 3.38380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.258 0.000 0.000 739.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.567 0.000 0.000 884.567 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653611E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216023E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216023E-02 :DEN : DENSITY INTEGRALS = -19163.397197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04883 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448157 -3.3448157 -3.3407102 -3.3407102 -3.3349553 :EIG00006: -3.3340831 -1.9699102 -1.9696681 -1.9690883 -1.9690883 :EIG00011: -1.9690314 -1.9690314 -1.9689237 -1.9689038 -1.9680501 :EIG00016: -1.9680047 -1.7318383 -1.7151661 -0.7947360 -0.6966675 :EIG00021: -0.5456525 -0.5456525 -0.5191243 -0.5105889 -0.5105889 :EIG00026: -0.4260495 -0.2542867 -0.1730988 0.2467236 0.2830961 :EIG00031: 0.2856620 0.3035171 0.3035171 0.3387621 0.3387621 :EIG00036: 0.3439916 0.3947585 0.4135370 0.4135370 0.4140939 :EIG00041: 0.4140939 0.4921912 0.5302870 0.5307554 0.5575986 :EIG00046: 0.5575986 0.5726862 0.6798310 0.7548687 0.7548687 :EIG00051: 0.7580947 0.7830840 0.8341169 0.8355967 0.8365061 :EIG00056: 0.8476315 0.8476315 0.8566735 0.8566735 0.8584530 :EIG00061: 0.8619379 0.8664242 0.8664242 0.8737724 0.8822836 :EIG00066: 0.8822836 0.8997109 0.9360027 0.9628467 0.9929250 :EIG00071: 1.0101882 1.0600219 1.0797084 1.0869695 1.0869695 :EIG00076: 1.1075380 1.1075380 1.1827913 1.2506608 1.2506608 :EIG00081: 1.2673774 1.3575560 1.4378253 1.4616544 1.4616544 :EIG00086: 1.5271150 1.5308439 1.5705557 1.5767932 1.5767932 :EIG00091: 1.6784457 1.6784457 1.6931240 1.7609312 1.8689652 :EIG00096: 1.9086455 1.9086455 1.9480392 1.9673930 1.9673930 :EIG00101: 1.9685288 1.9909560 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370377 0.421675 2.00000000 :BAN00039: 39 0.378953 0.441506 2.00000000 :BAN00040: 40 0.401036 0.443319 2.00000000 :BAN00041: 41 0.413554 0.460532 2.00000000 :BAN00042: 42 0.442572 0.496635 2.00000000 :BAN00043: 43 0.452482 0.530289 2.00000000 :BAN00044: 44 0.460594 0.548052 1.98175160 :BAN00045: 45 0.496645 0.559087 1.93228785 :BAN00046: 46 0.498577 0.559087 1.90562303 :BAN00047: 47 0.516328 0.658603 0.09587570 :BAN00048: 48 0.519907 0.681924 0.08447238 :BAN00049: 49 0.595678 0.754869 0.00000000 :BAN00050: 50 0.596134 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834982 0.00000000 :BAN00052: 52 0.783084 0.836187 0.00000000 :BAN00053: 53 0.821874 0.841585 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63132 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4215 6.2004 0.0260 2.1174 4.3041 0.0000 1.3112 1.2897 1.1588 2.4408 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3812 0.3595 0.3961 6.1286 0.4818 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.909209 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599610.0179 0.0103 0.5391 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5870 0.3956 0.0571 0.4686 0.0099 0.4790 :VZZ002: EFG INSIDE SPHERE 2 = -1.904987 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421345 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208400 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499007 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3353 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.372453 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -81.835968763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7271108691 = 26.2095880312 sum_i Sigma_oo(i)*n(i)/2= 82.1068397397 *n/2= 82.1132432726 :EORB -0.644749627738 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241600056 Ry :2S 001: 2S -59.164971152 Ry :2PP001: 2P* -50.867285612 Ry :2P 001: 2P -49.949853892 Ry :3S 001: 3S -5.833663633 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.166 0.000 0.000 -584.166 :1S 002: 1S -860.074053017 Ry :2S 002: 2S -108.206279508 Ry :2PP002: 2P* -96.562858814 Ry :2P 002: 2P -93.875571247 Ry :3S 002: 3S -12.963101920 Ry :3PP002: 3P* -9.052058662 Ry :3P 002: 3P -8.683006950 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545769493 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.168 0.000 0.000 -763.168 :1S 004: 1S -2844.676100024 Ry :2S 004: 2S -451.660271480 Ry :2PP004: 2P* -425.874579126 Ry :2P 004: 2P -395.509226462 Ry :3S 004: 3S -95.665073413 Ry :3PP004: 3P* -84.799116503 Ry :3P 004: 3P -78.880628042 Ry :3DD004: 3D* -59.858797966 Ry :3D 004: 3D -58.592638316 Ry :4S 004: 4S -18.370936280 Ry :4PP004: 4P* -14.374126240 Ry :4P 004: 4P -13.116362856 Ry :4DD004: 4D* -6.567943167 Ry :4D 004: 4D -6.349827805 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841346 0.000000 14883.132365 14888.973711 :RTO002: 2 39.262112 0.000000 34991.573333 35030.835445 :RTO003: 3 15.200771 0.000000 304.049996 319.250767 :RTO004: 4 321.196219 0.000000 350518.815643 350840.011862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4146814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213446 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472829 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213521 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000251 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0000251 for atom 1 spin 1) 0.0000155 :BIG check (qbig,qrms,qtot) 0.836D-05 0.117D-04 0.155D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10886 DISTAN 0.420D-04 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.134D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.520D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.190D+01 :INFO : Block 5 0.176D+01 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 0.1591 Expected 0.0758 Next 0.9220 All 0.0664 :INFO : Bounds 0.200D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 5.079 RED 0.159 PRED 0.076 NEXT 0.922 :INFO : DMIXM and Projections 0.108D+00 0.922D+00 :DIRP : |BROYD|= 0.328D-04 |PRATT|= 0.252D-04 ANGLE= 37.6 DEGREES :DIRB : |BROYD|= 0.936D-04 |PRATT|= 0.513D-04 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229556 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.092 0.000 0.000 155.092 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.399 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.092 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.399000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE987:987. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84984 *10**21 V / m**2 V20 TOT/SRF= 0.73598 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42492 0.00000 0.00000 -0.42492 0.00000 0.00000 0.00000 -0.42492 0.00000 0.00000 -0.42492 0.00000 0.00000 0.00000 0.84984 0.00000 0.00000 0.84984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94095 *10**21 V / m**2 V20 TOT/SRF= -1.68091 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97047 0.00000 0.00000 0.97047 0.00000 0.00000 0.00000 0.97047 0.00000 0.00000 0.97047 0.00000 0.00000 0.00000 -1.94095 0.00000 0.00000 -1.94095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07871 *10**21 V / m**2 V20 TOT/SRF= 0.93419 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89462E-01 :EFG004: EFG = 3.38385 *10**21 V / m**2 V20 TOT/SRF= 2.93050 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69193 0.00000 0.00000 -1.69193 0.00000 0.00000 0.00000 -1.69193 0.00000 0.00000 -1.69193 0.00000 0.00000 0.00000 3.38385 0.00000 0.00000 3.38385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.275 0.000 0.000 739.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.598 0.000 0.000 884.598 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653608E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653608E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216023E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216023E-02 :DEN : DENSITY INTEGRALS = -19163.397079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04883 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448149 -3.3448149 -3.3407094 -3.3407094 -3.3349550 :EIG00006: -3.3340827 -1.9699123 -1.9696702 -1.9690905 -1.9690905 :EIG00011: -1.9690336 -1.9690336 -1.9689258 -1.9689059 -1.9680524 :EIG00016: -1.9680069 -1.7318373 -1.7151651 -0.7947356 -0.6966673 :EIG00021: -0.5456515 -0.5456515 -0.5191234 -0.5105879 -0.5105879 :EIG00026: -0.4260489 -0.2542874 -0.1730995 0.2467239 0.2830959 :EIG00031: 0.2856624 0.3035175 0.3035175 0.3387619 0.3387619 :EIG00036: 0.3439916 0.3947587 0.4135372 0.4135372 0.4140934 :EIG00041: 0.4140934 0.4921912 0.5302876 0.5307555 0.5575986 :EIG00046: 0.5575986 0.5726868 0.6798310 0.7548686 0.7548686 :EIG00051: 0.7580953 0.7830845 0.8341178 0.8355969 0.8365060 :EIG00056: 0.8476324 0.8476324 0.8566742 0.8566742 0.8584539 :EIG00061: 0.8619385 0.8664250 0.8664250 0.8737731 0.8822844 :EIG00066: 0.8822844 0.8997118 0.9360033 0.9628474 0.9929253 :EIG00071: 1.0101891 1.0600220 1.0797086 1.0869697 1.0869697 :EIG00076: 1.1075384 1.1075384 1.1827917 1.2506609 1.2506609 :EIG00081: 1.2673775 1.3575562 1.4378251 1.4616546 1.4616546 :EIG00086: 1.5271147 1.5308443 1.5705551 1.5767932 1.5767932 :EIG00091: 1.6784460 1.6784460 1.6931236 1.7609314 1.8689652 :EIG00096: 1.9086455 1.9086455 1.9480397 1.9673931 1.9673931 :EIG00101: 1.9685290 1.9909565 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421674 2.00000000 :BAN00039: 39 0.378953 0.441506 2.00000000 :BAN00040: 40 0.401036 0.443319 2.00000000 :BAN00041: 41 0.413554 0.460533 2.00000000 :BAN00042: 42 0.442572 0.496635 2.00000000 :BAN00043: 43 0.452482 0.530290 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175263 :BAN00045: 45 0.496645 0.559087 1.93228961 :BAN00046: 46 0.498577 0.559087 1.90562621 :BAN00047: 47 0.516329 0.658603 0.09587646 :BAN00048: 48 0.519907 0.681924 0.08447298 :BAN00049: 49 0.595679 0.754869 0.00000000 :BAN00050: 50 0.596134 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834983 0.00000000 :BAN00052: 52 0.783085 0.836188 0.00000000 :BAN00053: 53 0.821875 0.841586 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950742 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875467 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208837 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499001 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368272 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837237781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241597596 Ry :2S 001: 2S -59.164968972 Ry :2PP001: 2P* -50.867283371 Ry :2P 001: 2P -49.949851657 Ry :3S 001: 3S -5.833662889 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.170 0.000 0.000 -584.170 :1S 002: 1S -860.074057295 Ry :2S 002: 2S -108.206283263 Ry :2PP002: 2P* -96.562862671 Ry :2P 002: 2P -93.875575091 Ry :3S 002: 3S -12.963104195 Ry :3PP002: 3P* -9.052060920 Ry :3P 002: 3P -8.683009179 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545771084 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.198 0.000 0.000 -763.198 :1S 004: 1S -2844.676101712 Ry :2S 004: 2S -451.660272711 Ry :2PP004: 2P* -425.874580457 Ry :2P 004: 2P -395.509227758 Ry :3S 004: 3S -95.665073802 Ry :3PP004: 3P* -84.799116934 Ry :3P 004: 3P -78.880628431 Ry :3DD004: 3D* -59.858798468 Ry :3D 004: 3D -58.592638803 Ry :4S 004: 4S -18.370935848 Ry :4PP004: 4P* -14.374125786 Ry :4P 004: 4P -13.116362366 Ry :4DD004: 4D* -6.567942618 Ry :4D 004: 4D -6.349827245 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841427 0.000000 14883.132346 14888.973772 :RTO002: 2 39.260733 0.000000 34991.573385 35030.834118 :RTO003: 3 15.200779 0.000000 304.049998 319.250777 :RTO004: 4 321.195853 0.000000 350518.815715 350840.011568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213419 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964900 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229556 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213512 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000112 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0004596 for atom 1 spin 1) 0.0001531 :BIG check (qbig,qrms,qtot) 0.153D-03 0.169D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10887 DISTAN 0.450D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.193D+01 :INFO : Block 5 0.180D+01 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 16.1786 Expected 0.9220 Next 0.0491 All 18.4964 :INFO : Bounds 0.542D-01 0.200D+00 0.204D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.880 RED 16.179 PRED 0.922 NEXT 0.049 :INFO : DMIXM and Projections 0.542D-01 0.491D-01 :DIRP : |BROYD|= 0.127D-04 |PRATT|= 0.130D-03 ANGLE= 108.4 DEGREES :DIRB : |BROYD|= 0.275D-04 |PRATT|= 0.470D-03 ANGLE= 111.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.105 0.000 0.000 155.105 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.400 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.105 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.400 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.400000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE988:988. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.84983 *10**21 V / m**2 V20 TOT/SRF= 0.73597 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42491 0.00000 0.00000 -0.42491 0.00000 0.00000 0.00000 -0.42491 0.00000 0.00000 -0.42491 0.00000 0.00000 0.00000 0.84983 0.00000 0.00000 0.84983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94110 *10**21 V / m**2 V20 TOT/SRF= -1.68104 -0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97055 0.00000 0.00000 0.97055 0.00000 0.00000 0.00000 0.97055 0.00000 0.00000 0.97055 0.00000 0.00000 0.00000 -1.94110 0.00000 0.00000 -1.94110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07871 *10**21 V / m**2 V20 TOT/SRF= 0.93419 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 -0.53935 0.00000 0.00000 -0.53935 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89461E-01 :EFG004: EFG = 3.38378 *10**21 V / m**2 V20 TOT/SRF= 2.93044 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69189 0.00000 0.00000 -1.69189 0.00000 0.00000 0.00000 -1.69189 0.00000 0.00000 -1.69189 0.00000 0.00000 0.00000 3.38378 0.00000 0.00000 3.38378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.253 0.000 0.000 739.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.579 0.000 0.000 884.579 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585627E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216022E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216022E-02 :DEN : DENSITY INTEGRALS = -19163.397200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04883 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448139 -3.3448139 -3.3407084 -3.3407084 -3.3349541 :EIG00006: -3.3340818 -1.9699110 -1.9696688 -1.9690891 -1.9690891 :EIG00011: -1.9690322 -1.9690322 -1.9689245 -1.9689046 -1.9680509 :EIG00016: -1.9680055 -1.7318380 -1.7151659 -0.7947360 -0.6966676 :EIG00021: -0.5456522 -0.5456522 -0.5191241 -0.5105886 -0.5105886 :EIG00026: -0.4260494 -0.2542868 -0.1730990 0.2467238 0.2830964 :EIG00031: 0.2856620 0.3035171 0.3035171 0.3387625 0.3387625 :EIG00036: 0.3439922 0.3947598 0.4135371 0.4135371 0.4140941 :EIG00041: 0.4140941 0.4921920 0.5302887 0.5307560 0.5575994 :EIG00046: 0.5575994 0.5726878 0.6798311 0.7548690 0.7548690 :EIG00051: 0.7580950 0.7830840 0.8341171 0.8355975 0.8365061 :EIG00056: 0.8476317 0.8476317 0.8566736 0.8566736 0.8584532 :EIG00061: 0.8619381 0.8664244 0.8664244 0.8737726 0.8822838 :EIG00066: 0.8822838 0.8997111 0.9360029 0.9628469 0.9929250 :EIG00071: 1.0101884 1.0600221 1.0797084 1.0869697 1.0869697 :EIG00076: 1.1075381 1.1075381 1.1827915 1.2506608 1.2506608 :EIG00081: 1.2673774 1.3575562 1.4378253 1.4616545 1.4616545 :EIG00086: 1.5271151 1.5308440 1.5705555 1.5767933 1.5767933 :EIG00091: 1.6784458 1.6784458 1.6931242 1.7609313 1.8689653 :EIG00096: 1.9086455 1.9086455 1.9480393 1.9673931 1.9673931 :EIG00101: 1.9685289 1.9909563 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370377 0.421675 2.00000000 :BAN00039: 39 0.378954 0.441507 2.00000000 :BAN00040: 40 0.401036 0.443320 2.00000000 :BAN00041: 41 0.413554 0.460534 2.00000000 :BAN00042: 42 0.442572 0.496636 2.00000000 :BAN00043: 43 0.452483 0.530291 2.00000000 :BAN00044: 44 0.460594 0.548053 1.98175160 :BAN00045: 45 0.496646 0.559088 1.93228666 :BAN00046: 46 0.498578 0.559088 1.90562244 :BAN00047: 47 0.516329 0.658604 0.09587485 :BAN00048: 48 0.519908 0.681924 0.08447184 :BAN00049: 49 0.595680 0.754869 0.00000000 :BAN00050: 50 0.596135 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834982 0.00000000 :BAN00052: 52 0.783084 0.836187 0.00000000 :BAN00053: 53 0.821874 0.841585 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950745 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824011 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875476 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208837 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.499003 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368252 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837194174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241597656 Ry :2S 001: 2S -59.164968560 Ry :2PP001: 2P* -50.867283025 Ry :2P 001: 2P -49.949851305 Ry :3S 001: 3S -5.833661915 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.159 0.000 0.000 -584.159 :1S 002: 1S -860.074054745 Ry :2S 002: 2S -108.206281025 Ry :2PP002: 2P* -96.562860374 Ry :2P 002: 2P -93.875572802 Ry :3S 002: 3S -12.963102763 Ry :3PP002: 3P* -9.052059497 Ry :3P 002: 3P -8.683007771 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545770387 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.181 0.000 0.000 -763.181 :1S 004: 1S -2844.676100917 Ry :2S 004: 2S -451.660272182 Ry :2PP004: 2P* -425.874579870 Ry :2P 004: 2P -395.509227192 Ry :3S 004: 3S -95.665073761 Ry :3PP004: 3P* -84.799116869 Ry :3P 004: 3P -78.880628390 Ry :3DD004: 3D* -59.858798362 Ry :3D 004: 3D -58.592638706 Ry :4S 004: 4S -18.370936272 Ry :4PP004: 4P* -14.374126222 Ry :4P 004: 4P -13.116362821 Ry :4DD004: 4D* -6.567943106 Ry :4D 004: 4D -6.349827739 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841422 0.000000 14883.132351 14888.973773 :RTO002: 2 39.260717 0.000000 34991.573356 35030.834074 :RTO003: 3 15.200776 0.000000 304.049997 319.250773 :RTO004: 4 321.195863 0.000000 350518.815674 350840.011536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213410 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004611 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0004611 for atom 1 spin 1) 0.0001541 :BIG check (qbig,qrms,qtot) 0.154D-03 0.170D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10886 DISTAN 0.451D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.519D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.197D+01 :INFO : Block 5 0.185D+01 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0024 Expected 0.0491 Next 0.0302 All 1.0033 :INFO : Bounds 0.540D-01 0.200D+00 0.331D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.702 RED 1.002 PRED 0.049 NEXT 0.030 :INFO : DMIXM and Projections 0.540D-01 0.302D-01 :DIRP : |BROYD|= 0.921D-04 |PRATT|= 0.125D-03 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.469D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.094 0.000 0.000 155.094 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.398 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.094 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.398000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE989:989. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85026 *10**21 V / m**2 V20 TOT/SRF= 0.73634 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42513 0.00000 0.00000 -0.42513 0.00000 0.00000 0.00000 -0.42513 0.00000 0.00000 -0.42513 0.00000 0.00000 0.00000 0.85026 0.00000 0.00000 0.85026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.94007 *10**21 V / m**2 V20 TOT/SRF= -1.68015 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97004 0.00000 0.00000 0.97004 0.00000 0.00000 0.00000 0.97004 0.00000 0.00000 0.97004 0.00000 0.00000 0.00000 -1.94007 0.00000 0.00000 -1.94007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07871 *10**21 V / m**2 V20 TOT/SRF= 0.93419 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.38417 *10**21 V / m**2 V20 TOT/SRF= 2.93078 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69209 0.00000 0.00000 -1.69209 0.00000 0.00000 0.00000 -1.69209 0.00000 0.00000 -1.69209 0.00000 0.00000 0.00000 3.38417 0.00000 0.00000 3.38417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.335 0.000 0.000 739.335 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.722 0.000 0.000 884.722 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3986007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653601E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653601E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216027E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216027E-02 :DEN : DENSITY INTEGRALS = -19163.396543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04884 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448149 -3.3448149 -3.3407094 -3.3407094 -3.3349559 :EIG00006: -3.3340836 -1.9699186 -1.9696764 -1.9690971 -1.9690971 :EIG00011: -1.9690402 -1.9690402 -1.9689320 -1.9689121 -1.9680591 :EIG00016: -1.9680137 -1.7318346 -1.7151624 -0.7947345 -0.6966672 :EIG00021: -0.5456488 -0.5456488 -0.5191210 -0.5105851 -0.5105851 :EIG00026: -0.4260476 -0.2542894 -0.1731015 0.2467242 0.2830948 :EIG00031: 0.2856632 0.3035183 0.3035183 0.3387606 0.3387606 :EIG00036: 0.3439910 0.3947578 0.4135374 0.4135374 0.4140917 :EIG00041: 0.4140917 0.4921904 0.5302872 0.5307549 0.5575974 :EIG00046: 0.5575974 0.5726864 0.6798308 0.7548678 0.7548678 :EIG00051: 0.7580968 0.7830861 0.8341199 0.8355965 0.8365059 :EIG00056: 0.8476345 0.8476345 0.8566762 0.8566762 0.8584561 :EIG00061: 0.8619403 0.8664270 0.8664270 0.8737749 0.8822865 :EIG00066: 0.8822865 0.8997144 0.9360045 0.9628491 0.9929260 :EIG00071: 1.0101916 1.0600220 1.0797092 1.0869699 1.0869699 :EIG00076: 1.1075393 1.1075393 1.1827924 1.2506611 1.2506611 :EIG00081: 1.2673781 1.3575565 1.4378246 1.4616550 1.4616550 :EIG00086: 1.5271137 1.5308454 1.5705540 1.5767930 1.5767930 :EIG00091: 1.6784466 1.6784466 1.6931224 1.7609320 1.8689652 :EIG00096: 1.9086456 1.9086456 1.9480410 1.9673932 1.9673932 :EIG00101: 1.9685297 1.9909576 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421673 2.00000000 :BAN00039: 39 0.378951 0.441506 2.00000000 :BAN00040: 40 0.401036 0.443318 2.00000000 :BAN00041: 41 0.413555 0.460532 2.00000000 :BAN00042: 42 0.442571 0.496634 2.00000000 :BAN00043: 43 0.452481 0.530290 2.00000000 :BAN00044: 44 0.460593 0.548051 1.98175050 :BAN00045: 45 0.496644 0.559086 1.93228698 :BAN00046: 46 0.498576 0.559086 1.90562075 :BAN00047: 47 0.516328 0.658603 0.09587240 :BAN00048: 48 0.519907 0.681924 0.08446936 :BAN00049: 49 0.595678 0.754868 0.00000000 :BAN00050: 50 0.596134 0.754868 0.00000000 :BAN00051: 51 0.744314 0.834985 0.00000000 :BAN00052: 52 0.783086 0.836190 0.00000000 :BAN00053: 53 0.821877 0.841588 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950417 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875535 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3053 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208828 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498995 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368337 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837355648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241592613 Ry :2S 001: 2S -59.164965714 Ry :2PP001: 2P* -50.867279843 Ry :2P 001: 2P -49.949848154 Ry :3S 001: 3S -5.833663008 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.195 0.000 0.000 -584.195 :1S 002: 1S -860.074070185 Ry :2S 002: 2S -108.206294498 Ry :2PP002: 2P* -96.562874222 Ry :2P 002: 2P -93.875586599 Ry :3S 002: 3S -12.963111028 Ry :3PP002: 3P* -9.052067702 Ry :3P 002: 3P -8.683015875 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775906 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.313 0.000 0.000 -763.313 :1S 004: 1S -2844.676107807 Ry :2S 004: 2S -451.660277295 Ry :2PP004: 2P* -425.874585369 Ry :2P 004: 2P -395.509232554 Ry :3S 004: 3S -95.665075603 Ry :3PP004: 3P* -84.799118872 Ry :3P 004: 3P -78.880630231 Ry :3DD004: 3D* -59.858800640 Ry :3D 004: 3D -58.592640925 Ry :4S 004: 4S -18.370934980 Ry :4PP004: 4P* -14.374124848 Ry :4P 004: 4P -13.116361312 Ry :4DD004: 4D* -6.567941375 Ry :4D 004: 4D -6.349825966 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841439 0.000000 14883.132306 14888.973745 :RTO002: 2 39.260804 0.000000 34991.573544 35030.834348 :RTO003: 3 15.200795 0.000000 304.050004 319.250799 :RTO004: 4 321.195833 0.000000 350518.815962 350840.011795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213482 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213489 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000011 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0004714 for atom 1 spin 1) 0.0001521 :BIG check (qbig,qrms,qtot) 0.157D-03 0.173D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10892 DISTAN 0.444D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.267D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.518D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.203D+01 :INFO : Block 5 0.190D+01 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.9850 Expected 0.0302 Next 0.0183 All 0.9840 :INFO : Bounds 0.549D-01 0.200D+00 0.547D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.543 RED 0.985 PRED 0.030 NEXT 0.018 :INFO : DMIXM and Projections 0.549D-01 0.183D-01 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.121D-03 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.468D-03 ANGLE= 74.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.140 0.000 0.000 155.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.409 0.000 0.000 121.409 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.409 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.409000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE990:990. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85020 *10**21 V / m**2 V20 TOT/SRF= 0.73629 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42510 0.00000 0.00000 -0.42510 0.00000 0.00000 0.00000 -0.42510 0.00000 0.00000 -0.42510 0.00000 0.00000 0.00000 0.85020 0.00000 0.00000 0.85020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93959 *10**21 V / m**2 V20 TOT/SRF= -1.67973 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96979 0.00000 0.00000 0.96979 0.00000 0.00000 0.00000 0.96979 0.00000 0.00000 0.96979 0.00000 0.00000 0.00000 -1.93959 0.00000 0.00000 -1.93959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07872 *10**21 V / m**2 V20 TOT/SRF= 0.93420 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07872 0.00000 0.00000 1.07872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.38441 *10**21 V / m**2 V20 TOT/SRF= 2.93098 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69220 0.00000 0.00000 -1.69220 0.00000 0.00000 0.00000 -1.69220 0.00000 0.00000 -1.69220 0.00000 0.00000 0.00000 3.38441 0.00000 0.00000 3.38441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.349 0.000 0.000 739.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.801 0.000 0.000 884.801 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985938E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585748E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585748E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653604E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216038E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216038E-02 :DEN : DENSITY INTEGRALS = -19163.396315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19771 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19771 -0.83430 v5,v5c,v5x -1.04884 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448146 -3.3448146 -3.3407091 -3.3407091 -3.3349551 :EIG00006: -3.3340828 -1.9699193 -1.9696771 -1.9690981 -1.9690981 :EIG00011: -1.9690412 -1.9690412 -1.9689327 -1.9689128 -1.9680601 :EIG00016: -1.9680147 -1.7318349 -1.7151627 -0.7947348 -0.6966676 :EIG00021: -0.5456490 -0.5456490 -0.5191212 -0.5105853 -0.5105853 :EIG00026: -0.4260478 -0.2542892 -0.1731013 0.2467240 0.2830949 :EIG00031: 0.2856629 0.3035181 0.3035181 0.3387611 0.3387611 :EIG00036: 0.3439910 0.3947583 0.4135371 0.4135371 0.4140923 :EIG00041: 0.4140923 0.4921912 0.5302873 0.5307554 0.5575980 :EIG00046: 0.5575980 0.5726868 0.6798308 0.7548682 0.7548682 :EIG00051: 0.7580971 0.7830862 0.8341192 0.8355967 0.8365060 :EIG00056: 0.8476339 0.8476339 0.8566757 0.8566757 0.8584556 :EIG00061: 0.8619400 0.8664264 0.8664264 0.8737742 0.8822858 :EIG00066: 0.8822858 0.8997143 0.9360041 0.9628489 0.9929259 :EIG00071: 1.0101913 1.0600224 1.0797091 1.0869700 1.0869700 :EIG00076: 1.1075393 1.1075393 1.1827922 1.2506612 1.2506612 :EIG00081: 1.2673783 1.3575566 1.4378246 1.4616549 1.4616549 :EIG00086: 1.5271143 1.5308452 1.5705546 1.5767934 1.5767934 :EIG00091: 1.6784465 1.6784465 1.6931228 1.7609324 1.8689655 :EIG00096: 1.9086461 1.9086461 1.9480412 1.9673933 1.9673933 :EIG00101: 1.9685298 1.9909575 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421673 2.00000000 :BAN00039: 39 0.378952 0.441506 2.00000000 :BAN00040: 40 0.401036 0.443318 2.00000000 :BAN00041: 41 0.413554 0.460532 2.00000000 :BAN00042: 42 0.442571 0.496635 2.00000000 :BAN00043: 43 0.452481 0.530290 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175038 :BAN00045: 45 0.496645 0.559087 1.93228656 :BAN00046: 46 0.498576 0.559087 1.90562037 :BAN00047: 47 0.516329 0.658603 0.09587265 :BAN00048: 48 0.519907 0.681924 0.08447003 :BAN00049: 49 0.595679 0.754868 0.00000000 :BAN00050: 50 0.596134 0.754868 0.00000000 :BAN00051: 51 0.744315 0.834984 0.00000000 :BAN00052: 52 0.783086 0.836189 0.00000000 :BAN00053: 53 0.821877 0.841587 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63128 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950567 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875627 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208820 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498995 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368333 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837364832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241589271 Ry :2S 001: 2S -59.164964106 Ry :2PP001: 2P* -50.867278010 Ry :2P 001: 2P -49.949846342 Ry :3S 001: 3S -5.833662568 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.209 0.000 0.000 -584.209 :1S 002: 1S -860.074072442 Ry :2S 002: 2S -108.206296300 Ry :2PP002: 2P* -96.562876102 Ry :2P 002: 2P -93.875588469 Ry :3S 002: 3S -12.963111980 Ry :3PP002: 3P* -9.052068646 Ry :3P 002: 3P -8.683016803 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776828 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.381 0.000 0.000 -763.381 :1S 004: 1S -2844.676112112 Ry :2S 004: 2S -451.660280909 Ry :2PP004: 2P* -425.874589132 Ry :2P 004: 2P -395.509236265 Ry :3S 004: 3S -95.665077969 Ry :3PP004: 3P* -84.799121300 Ry :3P 004: 3P -78.880632597 Ry :3DD004: 3D* -59.858803172 Ry :3D 004: 3D -58.592643435 Ry :4S 004: 4S -18.370936179 Ry :4PP004: 4P* -14.374126018 Ry :4P 004: 4P -13.116362434 Ry :4DD004: 4D* -6.567942414 Ry :4D 004: 4D -6.349826990 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841435 0.000000 14883.132299 14888.973734 :RTO002: 2 39.260816 0.000000 34991.573591 35030.834408 :RTO003: 3 15.200796 0.000000 304.050005 319.250801 :RTO004: 4 321.195859 0.000000 350518.816015 350840.011874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232572 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213488 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213492 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000011 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0004701 for atom 1 spin 1) 0.0001508 :BIG check (qbig,qrms,qtot) 0.157D-03 0.172D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10895 DISTAN 0.440D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.266D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.517D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.209D+01 :INFO : Block 5 0.196D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.9946 Expected 0.0183 Next 0.0124 All 0.9975 :INFO : Bounds 0.551D-01 0.200D+00 0.809D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.402 RED 0.995 PRED 0.018 NEXT 0.012 :INFO : DMIXM and Projections 0.551D-01 0.124D-01 :DIRP : |BROYD|= 0.281D-04 |PRATT|= 0.116D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.852D-04 |PRATT|= 0.467D-03 ANGLE= 73.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.140 0.000 0.000 155.140 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.420 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.140 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.420000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE991:991. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55281E+00 :EFG001: EFG = 0.85015 *10**21 V / m**2 V20 TOT/SRF= 0.73625 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42508 0.00000 0.00000 -0.42508 0.00000 0.00000 0.00000 -0.42508 0.00000 0.00000 -0.42508 0.00000 0.00000 0.00000 0.85015 0.00000 0.00000 0.85015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93923 *10**21 V / m**2 V20 TOT/SRF= -1.67942 -0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96961 0.00000 0.00000 0.96961 0.00000 0.00000 0.00000 0.96961 0.00000 0.00000 0.96961 0.00000 0.00000 0.00000 -1.93923 0.00000 0.00000 -1.93923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07873 0.00000 0.00000 1.07873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.38458 *10**21 V / m**2 V20 TOT/SRF= 2.93113 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69229 0.00000 0.00000 -1.69229 0.00000 0.00000 0.00000 -1.69229 0.00000 0.00000 -1.69229 0.00000 0.00000 0.00000 3.38458 0.00000 0.00000 3.38458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.349 0.000 0.000 739.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.854 0.000 0.000 884.854 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653609E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216048E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216048E-02 :DEN : DENSITY INTEGRALS = -19163.396202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04884 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448142 -3.3448142 -3.3407088 -3.3407088 -3.3349545 :EIG00006: -3.3340822 -1.9699189 -1.9696768 -1.9690979 -1.9690979 :EIG00011: -1.9690410 -1.9690410 -1.9689324 -1.9689125 -1.9680600 :EIG00016: -1.9680146 -1.7318355 -1.7151633 -0.7947350 -0.6966678 :EIG00021: -0.5456496 -0.5456496 -0.5191217 -0.5105858 -0.5105858 :EIG00026: -0.4260482 -0.2542886 -0.1731008 0.2467238 0.2830952 :EIG00031: 0.2856626 0.3035178 0.3035178 0.3387618 0.3387618 :EIG00036: 0.3439912 0.3947589 0.4135370 0.4135370 0.4140930 :EIG00041: 0.4140930 0.4921920 0.5302877 0.5307560 0.5575986 :EIG00046: 0.5575986 0.5726873 0.6798309 0.7548686 0.7548686 :EIG00051: 0.7580971 0.7830860 0.8341184 0.8355971 0.8365063 :EIG00056: 0.8476331 0.8476331 0.8566751 0.8566751 0.8584549 :EIG00061: 0.8619395 0.8664256 0.8664256 0.8737734 0.8822850 :EIG00066: 0.8822850 0.8997139 0.9360036 0.9628484 0.9929259 :EIG00071: 1.0101907 1.0600227 1.0797090 1.0869701 1.0869701 :EIG00076: 1.1075392 1.1075392 1.1827920 1.2506613 1.2506613 :EIG00081: 1.2673785 1.3575567 1.4378247 1.4616549 1.4616549 :EIG00086: 1.5271150 1.5308450 1.5705554 1.5767938 1.5767938 :EIG00091: 1.6784464 1.6784464 1.6931234 1.7609327 1.8689657 :EIG00096: 1.9086466 1.9086466 1.9480413 1.9673933 1.9673933 :EIG00101: 1.9685299 1.9909574 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421674 2.00000000 :BAN00039: 39 0.378952 0.441507 2.00000000 :BAN00040: 40 0.401036 0.443319 2.00000000 :BAN00041: 41 0.413554 0.460533 2.00000000 :BAN00042: 42 0.442572 0.496636 2.00000000 :BAN00043: 43 0.452482 0.530290 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175262 :BAN00045: 45 0.496645 0.559087 1.93228999 :BAN00046: 46 0.498577 0.559087 1.90562679 :BAN00047: 47 0.516329 0.658603 0.09587599 :BAN00048: 48 0.519908 0.681924 0.08447309 :BAN00049: 49 0.595679 0.754869 0.00000000 :BAN00050: 50 0.596135 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834984 0.00000000 :BAN00052: 52 0.783086 0.836188 0.00000000 :BAN00053: 53 0.821876 0.841586 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950677 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875702 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208816 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368316 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837350738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241587115 Ry :2S 001: 2S -59.164963262 Ry :2PP001: 2P* -50.867277005 Ry :2P 001: 2P -49.949845351 Ry :3S 001: 3S -5.833662166 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.215 0.000 0.000 -584.215 :1S 002: 1S -860.074072479 Ry :2S 002: 2S -108.206296171 Ry :2PP002: 2P* -96.562875996 Ry :2P 002: 2P -93.875588360 Ry :3S 002: 3S -12.963111762 Ry :3PP002: 3P* -9.052068428 Ry :3P 002: 3P -8.683016584 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776741 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.427 0.000 0.000 -763.427 :1S 004: 1S -2844.676115150 Ry :2S 004: 2S -451.660283498 Ry :2PP004: 2P* -425.874591817 Ry :2P 004: 2P -395.509238916 Ry :3S 004: 3S -95.665079765 Ry :3PP004: 3P* -84.799123134 Ry :3P 004: 3P -78.880634393 Ry :3DD004: 3D* -59.858805073 Ry :3D 004: 3D -58.592645322 Ry :4S 004: 4S -18.370937281 Ry :4PP004: 4P* -14.374127105 Ry :4P 004: 4P -13.116363495 Ry :4DD004: 4D* -6.567943432 Ry :4D 004: 4D -6.349828000 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841429 0.000000 14883.132303 14888.973733 :RTO002: 2 39.260817 0.000000 34991.573613 35030.834430 :RTO003: 3 15.200794 0.000000 304.050005 319.250799 :RTO004: 4 321.195884 0.000000 350518.816024 350840.011908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213481 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213498 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000013 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0004667 for atom 1 spin 1) 0.0001494 :BIG check (qbig,qrms,qtot) 0.156D-03 0.171D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10896 DISTAN 0.437D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.265D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.516D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.216D+01 :INFO : Block 5 0.204D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.9949 Expected 0.0124 Next 0.0094 All 0.9970 :INFO : Bounds 0.552D-01 0.200D+00 0.107D+02 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 0.995 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.552D-01 0.936D-02 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.112D-03 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.466D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.134 0.000 0.000 155.134 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.427 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.134 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.134000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.427000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE992:992. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.85046 *10**21 V / m**2 V20 TOT/SRF= 0.73652 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42523 0.00000 0.00000 -0.42523 0.00000 0.00000 0.00000 -0.42523 0.00000 0.00000 -0.42523 0.00000 0.00000 0.00000 0.85046 0.00000 0.00000 0.85046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93884 *10**21 V / m**2 V20 TOT/SRF= -1.67908 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96942 0.00000 0.00000 0.96942 0.00000 0.00000 0.00000 0.96942 0.00000 0.00000 0.96942 0.00000 0.00000 0.00000 -1.93884 0.00000 0.00000 -1.93884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07873 0.00000 0.00000 1.07873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.38468 *10**21 V / m**2 V20 TOT/SRF= 2.93122 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69234 0.00000 0.00000 -1.69234 0.00000 0.00000 0.00000 -1.69234 0.00000 0.00000 -1.69234 0.00000 0.00000 0.00000 3.38468 0.00000 0.00000 3.38468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.338 0.000 0.000 739.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.876 0.000 0.000 884.876 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653613E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653613E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216058E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216058E-02 :DEN : DENSITY INTEGRALS = -19163.396204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04884 -0.28824 -0.76059 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448141 -3.3448141 -3.3407086 -3.3407086 -3.3349552 :EIG00006: -3.3340829 -1.9699183 -1.9696761 -1.9690974 -1.9690974 :EIG00011: -1.9690405 -1.9690405 -1.9689317 -1.9689118 -1.9680596 :EIG00016: -1.9680142 -1.7318355 -1.7151633 -0.7947347 -0.6966673 :EIG00021: -0.5456496 -0.5456496 -0.5191217 -0.5105859 -0.5105859 :EIG00026: -0.4260481 -0.2542879 -0.1731004 0.2467241 0.2830955 :EIG00031: 0.2856629 0.3035182 0.3035182 0.3387620 0.3387620 :EIG00036: 0.3439918 0.3947597 0.4135374 0.4135374 0.4140934 :EIG00041: 0.4140934 0.4921918 0.5302882 0.5307557 0.5575987 :EIG00046: 0.5575987 0.5726877 0.6798310 0.7548686 0.7548686 :EIG00051: 0.7580970 0.7830860 0.8341184 0.8355975 0.8365066 :EIG00056: 0.8476332 0.8476332 0.8566751 0.8566751 0.8584549 :EIG00061: 0.8619396 0.8664257 0.8664257 0.8737734 0.8822851 :EIG00066: 0.8822851 0.8997137 0.9360038 0.9628484 0.9929260 :EIG00071: 1.0101906 1.0600231 1.0797091 1.0869704 1.0869704 :EIG00076: 1.1075394 1.1075394 1.1827920 1.2506615 1.2506615 :EIG00081: 1.2673787 1.3575571 1.4378248 1.4616552 1.4616552 :EIG00086: 1.5271155 1.5308449 1.5705559 1.5767941 1.5767941 :EIG00091: 1.6784465 1.6784465 1.6931242 1.7609329 1.8689660 :EIG00096: 1.9086469 1.9086469 1.9480413 1.9673935 1.9673935 :EIG00101: 1.9685301 1.9909577 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421674 2.00000000 :BAN00039: 39 0.378953 0.441507 2.00000000 :BAN00040: 40 0.401036 0.443319 2.00000000 :BAN00041: 41 0.413554 0.460533 2.00000000 :BAN00042: 42 0.442572 0.496635 2.00000000 :BAN00043: 43 0.452482 0.530291 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175331 :BAN00045: 45 0.496645 0.559088 1.93229013 :BAN00046: 46 0.498577 0.559088 1.90562797 :BAN00047: 47 0.516329 0.658603 0.09587573 :BAN00048: 48 0.519908 0.681924 0.08447228 :BAN00049: 49 0.595679 0.754869 0.00000000 :BAN00050: 50 0.596135 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834984 0.00000000 :BAN00052: 52 0.783086 0.836188 0.00000000 :BAN00053: 53 0.821876 0.841586 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950373 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875729 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208820 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368278 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999978 :SUM : SUM OF EIGENVALUES = -81.837334270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241587305 Ry :2S 001: 2S -59.164964044 Ry :2PP001: 2P* -50.867277725 Ry :2P 001: 2P -49.949846077 Ry :3S 001: 3S -5.833662394 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.212 0.000 0.000 -584.212 :1S 002: 1S -860.074071706 Ry :2S 002: 2S -108.206295364 Ry :2PP002: 2P* -96.562875189 Ry :2P 002: 2P -93.875587553 Ry :3S 002: 3S -12.963111185 Ry :3PP002: 3P* -9.052067855 Ry :3P 002: 3P -8.683016017 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775788 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.448 0.000 0.000 -763.448 :1S 004: 1S -2844.676116506 Ry :2S 004: 2S -451.660284493 Ry :2PP004: 2P* -425.874592890 Ry :2P 004: 2P -395.509239961 Ry :3S 004: 3S -95.665080142 Ry :3PP004: 3P* -84.799123541 Ry :3P 004: 3P -78.880634772 Ry :3DD004: 3D* -59.858805530 Ry :3D 004: 3D -58.592645769 Ry :4S 004: 4S -18.370937277 Ry :4PP004: 4P* -14.374127102 Ry :4P 004: 4P -13.116363486 Ry :4DD004: 4D* -6.567943424 Ry :4D 004: 4D -6.349827990 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841423 0.000000 14883.132334 14888.973758 :RTO002: 2 39.260813 0.000000 34991.573626 35030.834439 :RTO003: 3 15.200791 0.000000 304.050005 319.250796 :RTO004: 4 321.195885 0.000000 350518.815991 350840.011876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964867 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99169 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229781 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0004628 for atom 1 spin 1) 0.0001490 :BIG check (qbig,qrms,qtot) 0.154D-03 0.169D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.432D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.262D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.515D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.224D+01 :INFO : Block 5 0.213D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 0.9882 Expected 0.0094 Next 0.0102 All 0.9872 :INFO : Bounds 0.559D-01 0.200D+00 0.981D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 0.988 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.559D-01 0.102D-01 :DIRP : |BROYD|= 0.467D-05 |PRATT|= 0.109D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.138D-04 |PRATT|= 0.465D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.126 0.000 0.000 155.126 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.126 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.126000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE993:993. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.85049 *10**21 V / m**2 V20 TOT/SRF= 0.73655 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42525 0.00000 0.00000 -0.42525 0.00000 0.00000 0.00000 -0.42525 0.00000 0.00000 -0.42525 0.00000 0.00000 0.00000 0.85049 0.00000 0.00000 0.85049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93877 *10**21 V / m**2 V20 TOT/SRF= -1.67902 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96939 0.00000 0.00000 0.96939 0.00000 0.00000 0.00000 0.96939 0.00000 0.00000 0.96939 0.00000 0.00000 0.00000 -1.93877 0.00000 0.00000 -1.93877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07873 0.00000 0.00000 1.07873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89465E-01 :EFG004: EFG = 3.38469 *10**21 V / m**2 V20 TOT/SRF= 2.93123 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69235 0.00000 0.00000 -1.69235 0.00000 0.00000 0.00000 -1.69235 0.00000 0.00000 -1.69235 0.00000 0.00000 0.00000 3.38469 0.00000 0.00000 3.38469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.343 0.000 0.000 739.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.878 0.000 0.000 884.878 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653614E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653614E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216059E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216059E-02 :DEN : DENSITY INTEGRALS = -19163.396183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04884 -0.28824 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448144 -3.3448144 -3.3407090 -3.3407090 -3.3349557 :EIG00006: -3.3340834 -1.9699184 -1.9696763 -1.9690975 -1.9690975 :EIG00011: -1.9690407 -1.9690407 -1.9689319 -1.9689120 -1.9680597 :EIG00016: -1.9680143 -1.7318354 -1.7151632 -0.7947346 -0.6966672 :EIG00021: -0.5456495 -0.5456495 -0.5191216 -0.5105858 -0.5105858 :EIG00026: -0.4260480 -0.2542880 -0.1731005 0.2467242 0.2830954 :EIG00031: 0.2856630 0.3035183 0.3035183 0.3387618 0.3387618 :EIG00036: 0.3439917 0.3947594 0.4135374 0.4135374 0.4140933 :EIG00041: 0.4140933 0.4921915 0.5302879 0.5307554 0.5575985 :EIG00046: 0.5575985 0.5726874 0.6798310 0.7548684 0.7548684 :EIG00051: 0.7580970 0.7830861 0.8341185 0.8355974 0.8365066 :EIG00056: 0.8476333 0.8476333 0.8566752 0.8566752 0.8584550 :EIG00061: 0.8619397 0.8664258 0.8664258 0.8737735 0.8822852 :EIG00066: 0.8822852 0.8997138 0.9360039 0.9628485 0.9929261 :EIG00071: 1.0101907 1.0600230 1.0797091 1.0869705 1.0869705 :EIG00076: 1.1075395 1.1075395 1.1827920 1.2506616 1.2506616 :EIG00081: 1.2673788 1.3575571 1.4378248 1.4616552 1.4616552 :EIG00086: 1.5271154 1.5308450 1.5705558 1.5767941 1.5767941 :EIG00091: 1.6784466 1.6784466 1.6931241 1.7609329 1.8689660 :EIG00096: 1.9086469 1.9086469 1.9480413 1.9673935 1.9673935 :EIG00101: 1.9685301 1.9909578 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370376 0.421674 2.00000000 :BAN00039: 39 0.378953 0.441507 2.00000000 :BAN00040: 40 0.401036 0.443319 2.00000000 :BAN00041: 41 0.413555 0.460533 2.00000000 :BAN00042: 42 0.442572 0.496635 2.00000000 :BAN00043: 43 0.452482 0.530290 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175098 :BAN00045: 45 0.496645 0.559087 1.93228617 :BAN00046: 46 0.498577 0.559087 1.90562105 :BAN00047: 47 0.516329 0.658603 0.09587241 :BAN00048: 48 0.519907 0.681924 0.08446939 :BAN00049: 49 0.595679 0.754868 0.00000000 :BAN00050: 50 0.596135 0.754868 0.00000000 :BAN00051: 51 0.744315 0.834984 0.00000000 :BAN00052: 52 0.783086 0.836188 0.00000000 :BAN00053: 53 0.821876 0.841587 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950344 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875730 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208821 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498997 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368281 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837336987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241587715 Ry :2S 001: 2S -59.164964556 Ry :2PP001: 2P* -50.867278227 Ry :2P 001: 2P -49.949846580 Ry :3S 001: 3S -5.833662815 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.215 0.000 0.000 -584.215 :1S 002: 1S -860.074071969 Ry :2S 002: 2S -108.206295589 Ry :2PP002: 2P* -96.562875420 Ry :2P 002: 2P -93.875587783 Ry :3S 002: 3S -12.963111351 Ry :3PP002: 3P* -9.052068020 Ry :3P 002: 3P -8.683016181 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775799 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.449 0.000 0.000 -763.449 :1S 004: 1S -2844.676116573 Ry :2S 004: 2S -451.660284510 Ry :2PP004: 2P* -425.874592917 Ry :2P 004: 2P -395.509239985 Ry :3S 004: 3S -95.665080073 Ry :3PP004: 3P* -84.799123477 Ry :3P 004: 3P -78.880634703 Ry :3DD004: 3D* -59.858805472 Ry :3D 004: 3D -58.592645710 Ry :4S 004: 4S -18.370937143 Ry :4PP004: 4P* -14.374126967 Ry :4P 004: 4P -13.116363349 Ry :4DD004: 4D* -6.567943285 Ry :4D 004: 4D -6.349827850 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841424 0.000000 14883.132338 14888.973762 :RTO002: 2 39.260815 0.000000 34991.573632 35030.834447 :RTO003: 3 15.200791 0.000000 304.050005 319.250796 :RTO004: 4 321.195882 0.000000 350518.815990 350840.011872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472410 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213507 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0004591 for atom 1 spin 1) 0.0001481 :BIG check (qbig,qrms,qtot) 0.153D-03 0.168D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.432D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.260D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.514D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.232D+01 :INFO : Block 5 0.222D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.9969 Expected 0.0102 Next 0.0087 All 0.9952 :INFO : Bounds 0.562D-01 0.200D+00 0.115D+02 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.045 RED 0.997 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.562D-01 0.872D-02 :DIRP : |BROYD|= 0.427D-05 |PRATT|= 0.107D-03 ANGLE= 41.8 DEGREES :DIRB : |BROYD|= 0.190D-04 |PRATT|= 0.465D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.128 0.000 0.000 155.128 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.429 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.128 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.429000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE994:994. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.85055 *10**21 V / m**2 V20 TOT/SRF= 0.73660 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42528 0.00000 0.00000 -0.42528 0.00000 0.00000 0.00000 -0.42528 0.00000 0.00000 -0.42528 0.00000 0.00000 0.00000 0.85055 0.00000 0.00000 0.85055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93874 *10**21 V / m**2 V20 TOT/SRF= -1.67900 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96937 0.00000 0.00000 0.96937 0.00000 0.00000 0.00000 0.96937 0.00000 0.00000 0.96937 0.00000 0.00000 0.00000 -1.93874 0.00000 0.00000 -1.93874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 -0.53936 0.00000 0.00000 -0.53936 0.00000 0.00000 0.00000 1.07873 0.00000 0.00000 1.07873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89464E-01 :EFG004: EFG = 3.38467 *10**21 V / m**2 V20 TOT/SRF= 2.93121 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69233 0.00000 0.00000 -1.69233 0.00000 0.00000 0.00000 -1.69233 0.00000 0.00000 -1.69233 0.00000 0.00000 0.00000 3.38467 0.00000 0.00000 3.38467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.333 0.000 0.000 739.333 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.875 0.000 0.000 884.875 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585773E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653615E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653615E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216060E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216060E-02 :DEN : DENSITY INTEGRALS = -19163.396217 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04884 -0.28824 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448136 -3.3448136 -3.3407081 -3.3407081 -3.3349552 :EIG00006: -3.3340829 -1.9699179 -1.9696757 -1.9690970 -1.9690970 :EIG00011: -1.9690401 -1.9690401 -1.9689313 -1.9689114 -1.9680592 :EIG00016: -1.9680138 -1.7318358 -1.7151636 -0.7947349 -0.6966675 :EIG00021: -0.5456499 -0.5456499 -0.5191219 -0.5105862 -0.5105862 :EIG00026: -0.4260483 -0.2542876 -0.1731002 0.2467241 0.2830957 :EIG00031: 0.2856627 0.3035180 0.3035180 0.3387622 0.3387622 :EIG00036: 0.3439921 0.3947603 0.4135372 0.4135372 0.4140937 :EIG00041: 0.4140937 0.4921920 0.5302887 0.5307558 0.5575990 :EIG00046: 0.5575990 0.5726883 0.6798311 0.7548687 0.7548687 :EIG00051: 0.7580969 0.7830858 0.8341181 0.8355978 0.8365067 :EIG00056: 0.8476329 0.8476329 0.8566749 0.8566749 0.8584546 :EIG00061: 0.8619394 0.8664254 0.8664254 0.8737732 0.8822848 :EIG00066: 0.8822848 0.8997134 0.9360037 0.9628482 0.9929259 :EIG00071: 1.0101903 1.0600232 1.0797090 1.0869705 1.0869705 :EIG00076: 1.1075393 1.1075393 1.1827919 1.2506615 1.2506615 :EIG00081: 1.2673786 1.3575572 1.4378249 1.4616552 1.4616552 :EIG00086: 1.5271157 1.5308448 1.5705561 1.5767943 1.5767943 :EIG00091: 1.6784464 1.6784464 1.6931245 1.7609329 1.8689660 :EIG00096: 1.9086470 1.9086470 1.9480412 1.9673935 1.9673935 :EIG00101: 1.9685301 1.9909577 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370377 0.421675 2.00000000 :BAN00039: 39 0.378953 0.441507 2.00000000 :BAN00040: 40 0.401036 0.443320 2.00000000 :BAN00041: 41 0.413554 0.460534 2.00000000 :BAN00042: 42 0.442572 0.496636 2.00000000 :BAN00043: 43 0.452482 0.530291 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175330 :BAN00045: 45 0.496646 0.559088 1.93228938 :BAN00046: 46 0.498577 0.559088 1.90562743 :BAN00047: 47 0.516330 0.658603 0.09587517 :BAN00048: 48 0.519908 0.681924 0.08447171 :BAN00049: 49 0.595680 0.754869 0.00000000 :BAN00050: 50 0.596135 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834983 0.00000000 :BAN00052: 52 0.783086 0.836188 0.00000000 :BAN00053: 53 0.821876 0.841586 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950268 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875749 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208820 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498998 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368267 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837314779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241587456 Ry :2S 001: 2S -59.164964128 Ry :2PP001: 2P* -50.867277824 Ry :2P 001: 2P -49.949846174 Ry :3S 001: 3S -5.833662091 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.210 0.000 0.000 -584.210 :1S 002: 1S -860.074071065 Ry :2S 002: 2S -108.206294777 Ry :2PP002: 2P* -96.562874590 Ry :2P 002: 2P -93.875586955 Ry :3S 002: 3S -12.963110808 Ry :3PP002: 3P* -9.052067480 Ry :3P 002: 3P -8.683015646 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545775873 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.447 0.000 0.000 -763.447 :1S 004: 1S -2844.676116612 Ry :2S 004: 2S -451.660284615 Ry :2PP004: 2P* -425.874593008 Ry :2P 004: 2P -395.509240081 Ry :3S 004: 3S -95.665080300 Ry :3PP004: 3P* -84.799123697 Ry :3P 004: 3P -78.880634930 Ry :3DD004: 3D* -59.858805683 Ry :3D 004: 3D -58.592645922 Ry :4S 004: 4S -18.370937488 Ry :4PP004: 4P* -14.374127315 Ry :4P 004: 4P -13.116363702 Ry :4DD004: 4D* -6.567943646 Ry :4D 004: 4D -6.349828213 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841420 0.000000 14883.132345 14888.973765 :RTO002: 2 39.260809 0.000000 34991.573623 35030.834432 :RTO003: 3 15.200790 0.000000 304.050005 319.250795 :RTO004: 4 321.195888 0.000000 350518.815972 350840.011860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150434 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213463 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0004602 for atom 1 spin 1) 0.0001481 :BIG check (qbig,qrms,qtot) 0.153D-03 0.168D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.431D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.260D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.199D+01 :INFO : Block 2 0.513D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.242D+01 :INFO : Block 5 0.234D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.9987 Expected 0.0087 Next 0.0087 All 0.9996 :INFO : Bounds 0.562D-01 0.200D+00 0.115D+02 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 0.999 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.562D-01 0.866D-02 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.104D-03 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.511D-04 |PRATT|= 0.464D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4229770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.123 0.000 0.000 155.123 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.123 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE995:995. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55282E+00 :EFG001: EFG = 0.85071 *10**21 V / m**2 V20 TOT/SRF= 0.73674 -0.03431 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42536 0.00000 0.00000 -0.42536 0.00000 0.00000 0.00000 -0.42536 0.00000 0.00000 -0.42536 0.00000 0.00000 0.00000 0.85071 0.00000 0.00000 0.85071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34393E+00 :EFG002: EFG = -1.93852 *10**21 V / m**2 V20 TOT/SRF= -1.67881 -0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96926 0.00000 0.00000 0.96926 0.00000 0.00000 0.00000 0.96926 0.00000 0.00000 0.96926 0.00000 0.00000 0.00000 -1.93852 0.00000 0.00000 -1.93852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63868E+00 :EFG003: EFG = 1.07873 *10**21 V / m**2 V20 TOT/SRF= 0.93421 -0.09361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 -0.53937 0.00000 0.00000 -0.53937 0.00000 0.00000 0.00000 1.07873 0.00000 0.00000 1.07873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89464E-01 :EFG004: EFG = 3.38464 *10**21 V / m**2 V20 TOT/SRF= 2.93118 0.01174 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69232 0.00000 0.00000 -1.69232 0.00000 0.00000 0.00000 -1.69232 0.00000 0.00000 -1.69232 0.00000 0.00000 0.00000 3.38464 0.00000 0.00000 3.38464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.335 0.000 0.000 739.335 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.867 0.000 0.000 884.867 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985857E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3985857E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3585788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653617E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653617E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216063E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216063E-02 :DEN : DENSITY INTEGRALS = -19163.396203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19770 -0.28824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63659 0.19770 -0.83430 v5,v5c,v5x -1.04883 -0.28824 -0.76060 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33438 0.96917 -0.63479 v5,v5c,v5x 0.33438 0.96917 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448131 -3.3448131 -3.3407076 -3.3407076 -3.3349555 :EIG00006: -3.3340832 -1.9699175 -1.9696754 -1.9690967 -1.9690967 :EIG00011: -1.9690398 -1.9690398 -1.9689310 -1.9689111 -1.9680589 :EIG00016: -1.9680135 -1.7318363 -1.7151641 -0.7947355 -0.6966681 :EIG00021: -0.5456504 -0.5456504 -0.5191223 -0.5105867 -0.5105867 :EIG00026: -0.4260487 -0.2542872 -0.1730999 0.2467238 0.2830960 :EIG00031: 0.2856621 0.3035174 0.3035174 0.3387624 0.3387624 :EIG00036: 0.3439924 0.3947611 0.4135367 0.4135367 0.4140941 :EIG00041: 0.4140941 0.4921921 0.5302895 0.5307558 0.5575993 :EIG00046: 0.5575993 0.5726890 0.6798310 0.7548687 0.7548687 :EIG00051: 0.7580967 0.7830855 0.8341176 0.8355982 0.8365067 :EIG00056: 0.8476325 0.8476325 0.8566744 0.8566744 0.8584542 :EIG00061: 0.8619391 0.8664250 0.8664250 0.8737728 0.8822844 :EIG00066: 0.8822844 0.8997130 0.9360034 0.9628478 0.9929257 :EIG00071: 1.0101898 1.0600232 1.0797087 1.0869705 1.0869705 :EIG00076: 1.1075391 1.1075391 1.1827917 1.2506615 1.2506615 :EIG00081: 1.2673784 1.3575573 1.4378250 1.4616552 1.4616552 :EIG00086: 1.5271161 1.5308445 1.5705563 1.5767944 1.5767944 :EIG00091: 1.6784462 1.6784462 1.6931249 1.7609329 1.8689660 :EIG00096: 1.9086471 1.9086471 1.9480410 1.9673934 1.9673934 :EIG00101: 1.9685300 1.9909575 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370377 0.421675 2.00000000 :BAN00039: 39 0.378954 0.441507 2.00000000 :BAN00040: 40 0.401036 0.443320 2.00000000 :BAN00041: 41 0.413554 0.460534 2.00000000 :BAN00042: 42 0.442573 0.496636 2.00000000 :BAN00043: 43 0.452482 0.530292 2.00000000 :BAN00044: 44 0.460593 0.548052 1.98175367 :BAN00045: 45 0.496646 0.559088 1.93228902 :BAN00046: 46 0.498578 0.559088 1.90562777 :BAN00047: 47 0.516330 0.658604 0.09587468 :BAN00048: 48 0.519908 0.681924 0.08447104 :BAN00049: 49 0.595680 0.754869 0.00000000 :BAN00050: 50 0.596136 0.754869 0.00000000 :BAN00051: 51 0.744315 0.834983 0.00000000 :BAN00052: 52 0.783086 0.836188 0.00000000 :BAN00053: 53 0.821876 0.841586 0.00000000 Energy to separate low and high energystates: 0.16842 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2004 0.0260 2.1174 4.3040 0.0000 1.3126 1.2907 1.1594 2.4378 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0719 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1286 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.950016 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824018 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1959 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6855 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0798 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.875765 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6944 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3736 4.3256 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208818 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498999 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5233 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3532 :VZZ004: EFG INSIDE SPHERE 4 = 3.368250 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.837311748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241588331 Ry :2S 001: 2S -59.164964816 Ry :2PP001: 2P* -50.867278550 Ry :2P 001: 2P -49.949846896 Ry :3S 001: 3S -5.833661900 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.214 0.000 0.000 -584.214 :1S 002: 1S -860.074070362 Ry :2S 002: 2S -108.206294137 Ry :2PP002: 2P* -96.562873934 Ry :2P 002: 2P -93.875586302 Ry :3S 002: 3S -12.963110453 Ry :3PP002: 3P* -9.052067127 Ry :3P 002: 3P -8.683015299 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545776545 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.439 0.000 0.000 -763.439 :1S 004: 1S -2844.676116511 Ry :2S 004: 2S -451.660284615 Ry :2PP004: 2P* -425.874592987 Ry :2P 004: 2P -395.509240067 Ry :3S 004: 3S -95.665080486 Ry :3PP004: 3P* -84.799123874 Ry :3P 004: 3P -78.880635116 Ry :3DD004: 3D* -59.858805844 Ry :3D 004: 3D -58.592646087 Ry :4S 004: 4S -18.370937848 Ry :4PP004: 4P* -14.374127680 Ry :4P 004: 4P -13.116364075 Ry :4DD004: 4D* -6.567944032 Ry :4D 004: 4D -6.349828602 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.841415 0.000000 14883.132367 14888.973782 :RTO002: 2 39.260806 0.000000 34991.573616 35030.834422 :RTO003: 3 15.200791 0.000000 304.050005 319.250796 :RTO004: 4 321.195890 0.000000 350518.815929 350840.011819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4150446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4229770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0472791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213508 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0004573 for atom 1 spin 1) 0.0001469 :BIG check (qbig,qrms,qtot) 0.152D-03 0.167D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10898 DISTAN 0.428D-03 % :CHARG: CLM CHARGE TOTAL 7.36671 DISTAN 0.259D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.489D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.602D+01 :INFO : Block 5 0.449D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.9927 Expected 0.0087 Next 0.1731 All 0.9930 :INFO : Bounds 0.566D-01 0.200D+00 0.578D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.136 RED 0.993 PRED 0.009 NEXT 0.173 :INFO : DMIXM and Projections 0.566D-01 0.173D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.109D-03 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.642D-02 |PRATT|= 0.465D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964885 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.121 0.000 0.000 155.121 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.428 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.121 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.428000000 partial forces ------- LaFeAsO.scf0 -------- --------- :ITE996:996. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55290E+00 :EFG001: EFG = 0.86957 *10**21 V / m**2 V20 TOT/SRF= 0.75307 -0.03420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.43479 0.00000 0.00000 -0.43479 0.00000 0.00000 0.00000 -0.43479 0.00000 0.00000 -0.43479 0.00000 0.00000 0.00000 0.86957 0.00000 0.00000 0.86957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34395E+00 :EFG002: EFG = -1.91004 *10**21 V / m**2 V20 TOT/SRF= -1.65414 -0.02171 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.95502 0.00000 0.00000 0.95502 0.00000 0.00000 0.00000 0.95502 0.00000 0.00000 0.95502 0.00000 0.00000 0.00000 -1.91004 0.00000 0.00000 -1.91004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00 :EFG003: EFG = 1.07910 *10**21 V / m**2 V20 TOT/SRF= 0.93453 -0.09360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 -0.53955 0.00000 0.00000 -0.53955 0.00000 0.00000 0.00000 1.07910 0.00000 0.00000 1.07910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 La VCOUL-ZERO = 0.89441E-01 :EFG004: EFG = 3.38483 *10**21 V / m**2 V20 TOT/SRF= 2.93135 0.01172 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.69242 0.00000 0.00000 -1.69242 0.00000 0.00000 0.00000 -1.69242 0.00000 0.00000 -1.69242 0.00000 0.00000 0.00000 3.38483 0.00000 0.00000 3.38483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 739.929 0.000 0.000 739.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 884.756 0.000 0.000 884.756 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3982693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3587727E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653894E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653894E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216462E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4216462E-02 :DEN : DENSITY INTEGRALS = -19163.391788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19767 -0.28808 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63663 0.19767 -0.83430 v5,v5c,v5x -1.04874 -0.28808 -0.76066 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33439 0.96919 -0.63479 v5,v5c,v5x 0.33439 0.96919 -0.63479 ------- LaFeAsO.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.3450 E(BOTTOM)= -3.380 E(TOP)= -3.310 LOCAL ORBITAL :E2_0001: E( 2)= 0.4600 E(BOTTOM)= 0.220 E(TOP)= 0.700 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.9800 E(BOTTOM)= -2.040 E(TOP)= -1.920 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.090 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7500 E(BOTTOM)= -1.250 E(TOP)= -0.250 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.7400 E(BOTTOM)= -2.410 E(TOP)= -1.070 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3900 E(BOTTOM)= -1.370 E(TOP)= 0.590 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.270 E(TOP)= -200.000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 1011LOs: 90 RKM= 7.97 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3448059 -3.3448059 -3.3407008 -3.3407008 -3.3350322 :EIG00006: -3.3341600 -1.9699105 -1.9696683 -1.9690968 -1.9690968 :EIG00011: -1.9690399 -1.9690399 -1.9689239 -1.9689040 -1.9680617 :EIG00016: -1.9680163 -1.7318582 -1.7151856 -0.7947639 -0.6967003 :EIG00021: -0.5456741 -0.5456741 -0.5191414 -0.5106098 -0.5106098 :EIG00026: -0.4260677 -0.2542621 -0.1730857 0.2467099 0.2831042 :EIG00031: 0.2856308 0.3034908 0.3034908 0.3387611 0.3387611 :EIG00036: 0.3440095 0.3948053 0.4135085 0.4135085 0.4141059 :EIG00041: 0.4141059 0.4921674 0.5303210 0.5307307 0.5575924 :EIG00046: 0.5575924 0.5727189 0.6798259 0.7548528 0.7548528 :EIG00051: 0.7580816 0.7830730 0.8340961 0.8356160 0.8365115 :EIG00056: 0.8476129 0.8476129 0.8566558 0.8566558 0.8584348 :EIG00061: 0.8619242 0.8664063 0.8664063 0.8737524 0.8822640 :EIG00066: 0.8822640 0.8996889 0.9359917 0.9628301 0.9929171 :EIG00071: 1.0101653 1.0600301 1.0796940 1.0869795 1.0869795 :EIG00076: 1.1075336 1.1075336 1.1827744 1.2506593 1.2506593 :EIG00081: 1.2673684 1.3575678 1.4378276 1.4616575 1.4616575 :EIG00086: 1.5271368 1.5308288 1.5705773 1.5768052 1.5768052 :EIG00091: 1.6784318 1.6784318 1.6931532 1.7609392 1.8689688 :EIG00096: 1.9086553 1.9086553 1.9480341 1.9673892 1.9673892 :EIG00101: 1.9685295 1.9909550 ******************************************************** :KPT : NUMBER OF K-POINTS: 735 ------- LaFeAsO.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.370382 0.421700 2.00000000 :BAN00039: 39 0.378972 0.441499 2.00000000 :BAN00040: 40 0.401010 0.443318 2.00000000 :BAN00041: 41 0.413537 0.460552 2.00000000 :BAN00042: 42 0.442578 0.496610 2.00000000 :BAN00043: 43 0.452476 0.530323 2.00000000 :BAN00044: 44 0.460594 0.548030 1.98179454 :BAN00045: 45 0.496662 0.559082 1.93229253 :BAN00046: 46 0.498571 0.559082 1.90568932 :BAN00047: 47 0.516355 0.658597 0.09583059 :BAN00048: 48 0.519905 0.681920 0.08439301 :BAN00049: 49 0.595686 0.754853 0.00000000 :BAN00050: 50 0.596142 0.754853 0.00000000 :BAN00051: 51 0.744298 0.834963 0.00000000 :BAN00052: 52 0.783073 0.836167 0.00000000 :BAN00053: 53 0.821860 0.841565 0.00000000 Energy to separate low and high energystates: 0.16845 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 1.04210 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.63129 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.048183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4214 6.2006 0.0260 2.1174 4.3040 0.0000 1.3128 1.2904 1.1593 2.4382 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0868 -0.2371 6.0619 -3.3019 0.0718 -0.2230 0.0061 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3066 0.3811 0.3595 0.3961 6.1287 0.4817 0.0199 0.4224 :VZZ001: EFG INSIDE SPHERE 1 = 0.922851 UP TO R = 2.40000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.824005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1941 1.599510.0180 0.0103 0.5389 1.0605 0.0000 2.0031 2.0056 2.0037 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1143 -0.1958 0.0126 -0.3743 9.9609 -1.9689 0.0003 -1.6854 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0797 0.3906 1.5868 0.3956 0.0571 0.4684 0.0100 0.4789 :VZZ002: EFG INSIDE SPHERE 2 = -1.877055 UP TO R = 2.13000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 6.421374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.8627 4.4963 0.0451 0.0128 1.4814 3.0149 0.0000 0.0041 0.0137 0.0055 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.8572 -0.6986 0.1707 -0.5869 0.0298 -0.6601 0.0089 -0.6945 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0055 0.3735 4.3257 0.3052 0.0153 0.3519 0.0038 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = 1.208752 UP TO R = 2.09000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.498996 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.8999 5.0453 0.3840 0.1629 1.6797 3.3656 0.0000 0.0460 0.0504 0.0956 0.1919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.8521 -1.7075 4.7717 -0.5234 0.0198 -0.5701 0.0061 -0.5947 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0478 0.3352 0.2737 0.3278 0.3641 0.3254 0.1568 0.3531 :VZZ004: EFG INSIDE SPHERE 4 = 3.366749 UP TO R = 2.36000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -81.838070051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.7323808294 = 26.2100132053 sum_i Sigma_oo(i)*n(i)/2= 82.1081342631 *n/2= 82.1147958065 :EORB -0.644203176098 ------- LaFeAsO.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241688905 Ry :2S 001: 2S -59.165069302 Ry :2PP001: 2P* -50.867383898 Ry :2P 001: 2P -49.949952153 Ry :3S 001: 3S -5.833688655 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.877 0.000 0.000 -584.877 :1S 002: 1S -860.074060065 Ry :2S 002: 2S -108.206281763 Ry :2PP002: 2P* -96.562861516 Ry :2P 002: 2P -93.875573891 Ry :3S 002: 3S -12.963108590 Ry :3PP002: 3P* -9.052065307 Ry :3P 002: 3P -8.683013692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545821185 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.295 0.000 0.000 -763.295 :1S 004: 1S -2844.676137501 Ry :2S 004: 2S -451.660303540 Ry :2PP004: 2P* -425.874612322 Ry :2P 004: 2P -395.509259260 Ry :3S 004: 3S -95.665096562 Ry :3PP004: 3P* -84.799140088 Ry :3P 004: 3P -78.880651217 Ry :3DD004: 3D* -59.858822280 Ry :3D 004: 3D -58.592662477 Ry :4S 004: 4S -18.370954183 Ry :4PP004: 4P* -14.374144221 Ry :4P 004: 4P -13.116380838 Ry :4DD004: 4D* -6.567961309 Ry :4D 004: 4D -6.349845953 Ry ------- LaFeAsO.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.840988 0.000000 14883.134730 14888.975717 :RTO002: 2 39.260931 0.000000 34991.573868 35030.834799 :RTO003: 3 15.200828 0.000000 304.050021 319.250849 :RTO004: 4 321.195728 0.000000 350518.812654 350840.008381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.4148148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8232443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99170 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.4230281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964885 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000298 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0001066 for atom 1 spin 1) 0.0000565 :BIG check (qbig,qrms,qtot) 0.355D-04 0.471D-04 0.565D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 28.10921 DISTAN 0.138D-03 % :CHARG: CLM CHARGE TOTAL 7.36672 DISTAN 0.382D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.509D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.268D+01 :INFO : Block 5 0.307D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.2510 Expected 0.1731 Next 0.9915 All 0.1607 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 0.251 PRED 0.173 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.549D-04 |PRATT|= 0.590D-04 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.133D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.4230389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0473222 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8233168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4213534 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4964882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.446750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 155.052 0.000 0.000 155.052 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR004: 4.ATOM 121.461 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 155.052 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 121.461 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 155.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 121.461000000 partial forces